From 0d03550c902287a4c2c1bfef60b0e702aa3e9d4b Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 13 May 2021 22:01:38 -0700
Subject: [PATCH 01/57] changed temperature parameter into T0

---
 configs/params_system.cfg |  4 ++--
 mpet/io_utils.py          |  6 +++---
 mpet/mod_cell.py          |  4 ++--
 mpet/mod_electrodes.py    | 12 ++++++------
 4 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index 4f6cd20c..a45203da 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -47,8 +47,8 @@ tsteps = 200
 relTol = 1e-6
 # Absolute Tolerance
 absTol = 1e-6
-# Temperature, K
-T = 298
+# Initial Temperature throughout electrode, K
+T0 = 298
 # Random seed. Set to true to give a random seed in the simulation
 # (affects noise, particle size distribution). Set to true exactly
 # reproducible results -- useful for testing.
diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index 706db4f7..d545c232 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -91,7 +91,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
             ndD_s["prevDir"] = os.path.normpath(os.path.join(dir,ndD_s["prevDir"]))
 
     ndD_s["tsteps"] = P_s.getint('Sim Params', 'tsteps')
-    Tabs = dD_s["Tabs"] = P_s.getfloat('Sim Params', 'T')
+    T0abs = dD_s["T0abs"] = P_s.getfloat('Sim Params', 'T0')
     dD_s["Rser"] = P_s.getfloat('Sim Params', 'Rser')
     ndD_s["dataReporter"] = P_s.get('Sim Params', 'dataReporter', fallback='mat')
     ndD_s["Nvol"] = {"a": P_s.getint('Sim Params', 'Nvol_a'),
@@ -256,7 +256,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     Rser_ref = dD_s["Rser_ref"] = (k*T_ref/e) / (curr_ref*dD_s["CrateCurr"])
 
     # Some nondimensional parameters
-    ndD_s["T"] = Tabs / T_ref
+    ndD_s["T0"] = T0abs / T_ref
     ndD_s["Rser"] = dD_s["Rser"] / Rser_ref
     ndD_s["Dp"] = Dp / D_ref
     ndD_s["Dm"] = Dm / D_ref
@@ -326,7 +326,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
         ndD_e[trode]["B"] = dD_e[trode]['B']/(k*T_ref*N_A*dD_e[trode]['cs_ref'])
         if dD_e[trode]["EvdW"] is not None:
             ndD_e[trode]["EvdW"] = dD_e[trode]["EvdW"] / (k*T_ref)
-        muRfunc = props_am.muRfuncs(ndD_s["T"], ndD_e[trode]).muRfunc
+        muRfunc = props_am.muRfuncs(ndD_s["T0"], ndD_e[trode]).muRfunc
         cs0bar = ndD_s["cs0"][trode]
         cs0 = np.array([cs0bar])
         Type = ndD_e[trode]['type']
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index fb0a63f3..438169f6 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -329,7 +329,7 @@ def DeclareEquations(self):
                 # phiWall = -eta + phi_cell [- T*ln(c)]
                 phiWall = -eta + self.phi_cell()
                 if ndD["elyteModelType"] == "dilute":
-                    phiWall -= ndD["T"]*np.log(cWall)
+                    phiWall -= ndD["T0"]*np.log(cWall)
                 # phiWall = 0.5 * (phitmp[0] + phitmp[1])
                 eqP.Residual = phiWall - .5*(phitmp[0] + phitmp[1])
             # We have a porous anode -- no flux of charge or anions through current collector
@@ -465,7 +465,7 @@ def DeclareEquations(self):
 def get_lyte_internal_fluxes(c_lyte, phi_lyte, disc, ndD):
     zp, zm, nup, num = ndD["zp"], ndD["zm"], ndD["nup"], ndD["num"]
     nu = nup + num
-    T = ndD["T"]
+    T = ndD["T0"]
     dxd1 = disc["dxd1"]
     eps_o_tau = disc["eps_o_tau"]
 
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 57b86c5e..6796b95f 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -78,7 +78,7 @@ def DeclareEquations(self):
         dae.daeModel.DeclareEquations(self)
         ndD = self.ndD
         N = ndD["N"]  # number of grid points in particle
-        T = self.ndD_s["T"]  # nondimensional temperature
+        T = self.ndD_s["T0"]  # nondimensional temperature
         r_vec, volfrac_vec = geo.get_unit_solid_discr(ndD['shape'], N)
 
         # Prepare the Ideal Solution log ratio terms
@@ -151,7 +151,7 @@ def DeclareEquations(self):
 
     def sld_dynamics_0D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         ndD = self.ndD
-        T = self.ndD_s["T"]
+        T = self.ndD_s["T0"]
         c1_surf = c1
         c2_surf = c2
         (mu1R_surf, mu2R_surf), (act1R_surf, act2R_surf) = (calc_muR(
@@ -183,7 +183,7 @@ def sld_dynamics_0D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
     def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         ndD = self.ndD
         N = ndD["N"]
-        T = self.ndD_s["T"]
+        T = self.ndD_s["T0"]
         # Equations for concentration evolution
         # Mass matrix, M, where M*dcdt = RHS, where c and RHS are vectors
         Mmat = get_Mmat(ndD['shape'], N)
@@ -314,7 +314,7 @@ def DeclareEquations(self):
         dae.daeModel.DeclareEquations(self)
         ndD = self.ndD
         N = ndD["N"]  # number of grid points in particle
-        T = self.ndD_s["T"]  # nondimensional temperature
+        T = self.ndD_s["T0"]  # nondimensional temperature
         r_vec, volfrac_vec = geo.get_unit_solid_discr(ndD['shape'], N)
 
         # Prepare the Ideal Solution log ratio terms
@@ -369,7 +369,7 @@ def DeclareEquations(self):
 
     def sld_dynamics_0D1var(self, c, muO, act_lyte, ISfuncs, noise):
         ndD = self.ndD
-        T = self.ndD_s["T"]
+        T = self.ndD_s["T0"]
         c_surf = c
         muR_surf, actR_surf = calc_muR(c_surf, self.cbar(), T, ndD, ISfuncs)
         eta = calc_eta(muR_surf, muO)
@@ -388,7 +388,7 @@ def sld_dynamics_0D1var(self, c, muO, act_lyte, ISfuncs, noise):
     def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
         ndD = self.ndD
         N = ndD["N"]
-        T = self.ndD_s["T"]
+        T = self.ndD_s["T0"]
         # Equations for concentration evolution
         # Mass matrix, M, where M*dcdt = RHS, where c and RHS are vectors
         Mmat = get_Mmat(ndD['shape'], N)

From 11d380efdfe7b983f42bc8e68ee66b25b36d5b2e Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sun, 16 May 2021 14:13:41 -0700
Subject: [PATCH 02/57] added temperature as a cell level variable

---
 mpet/daeVariableTypes.py |  3 +++
 mpet/mod_cell.py         | 50 +++++++++++++++++++++++++++++-----------
 mpet/sim.py              | 10 ++++++++
 3 files changed, 50 insertions(+), 13 deletions(-)

diff --git a/mpet/daeVariableTypes.py b/mpet/daeVariableTypes.py
index be994d10..86eefd9c 100644
--- a/mpet/daeVariableTypes.py
+++ b/mpet/daeVariableTypes.py
@@ -10,3 +10,6 @@
 elec_pot_t = dae.daeVariableType(
     name="elec_pot_t", units=dae.unit(), lowerBound=-1e20,
     upperBound=1e20, initialGuess=0, absTolerance=1.e-6)
+temp_t = dae.daeVariableType(
+    name="temp_t", units=dae.unit(), lowerBound=0,
+    upperBound=1e20, initialGuess=1, absTolerance=1.e-6)
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 438169f6..78361f85 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -18,7 +18,7 @@
 import mpet.ports as ports
 import mpet.props_elyte as props_elyte
 import mpet.utils as utils
-from mpet.daeVariableTypes import mole_frac_t, elec_pot_t, conc_t
+from mpet.daeVariableTypes import mole_frac_t, elec_pot_t, conc_t, temp_t
 
 # Dictionary of end conditions
 endConditions = {
@@ -62,6 +62,7 @@ def __init__(self, Name, Parent=None, Description="", ndD_s=None,
         self.phi_part = {}
         self.R_Vp = {}
         self.ffrac = {}
+        self.T_lyte = {}
         for trode in trodes:
             # Concentration/potential in electrode regions of elyte
             self.c_lyte[trode] = dae.daeVariable(
@@ -87,6 +88,10 @@ def __init__(self, Name, Parent=None, Description="", ndD_s=None,
             self.ffrac[trode] = dae.daeVariable(
                 "ffrac_{trode}".format(trode=trode), mole_frac_t, self,
                 "Overall filling fraction of solids in electrodes")
+            self.T_lyte[trode] = dae.daeVariable(
+                "T_lyte_{trode}".format(trode=trode), temp_t, self,
+                "Temperature in the elyte in electrode {trode}".format(trode=trode),
+                [self.DmnCell[trode]])
         if Nvol["s"] >= 1:  # If we have a separator
             self.c_lyte["s"] = dae.daeVariable(
                 "c_lyte_s", conc_t, self,
@@ -96,6 +101,10 @@ def __init__(self, Name, Parent=None, Description="", ndD_s=None,
                 "phi_lyte_s", elec_pot_t, self,
                 "Electrostatic potential in electrolyte in separator",
                 [self.DmnCell["s"]])
+            self.T_lyte["s"] = dae.daeVariable(
+                "T_lyte_s", temp_t, self,
+                "Temperature in electrolyte in separator",
+                [self.DmnCell["s"]])
         # Note if we're doing a single electrode volume simulation
         # It will be in a perfect bath of electrolyte at the applied
         # potential.
@@ -288,18 +297,24 @@ def DeclareEquations(self):
             eq.Residual = self.c_lyte["c"].dt(0) - 0
             eq = self.CreateEquation("phi_lyte")
             eq.Residual = self.phi_lyte["c"](0) - self.phi_cell()
+            eq = self.CreateEquation("T_lyte")
+            eq.Residual = self.T_lyte["c"].dt(0) - 0
         else:
             disc = geom.get_elyte_disc(Nvol, ndD["L"], ndD["poros"], ndD["BruggExp"])
             cvec = utils.get_asc_vec(self.c_lyte, Nvol)
             dcdtvec = utils.get_asc_vec(self.c_lyte, Nvol, dt=True)
             phivec = utils.get_asc_vec(self.phi_lyte, Nvol)
+            Tvec = utils.get_asc_vec(self.T_lyte, Nvol)
+            dTdtvec = utils.get_asc_vec(self.T_lyte, Nvol, dt=True)
             Rvvec = utils.get_asc_vec(self.R_Vp, Nvol)
             # Apply concentration and potential boundary conditions
             # Ghost points on the left and no-gradients on the right
             ctmp = np.hstack((self.c_lyteGP_L(), cvec, cvec[-1]))
+            # temperature uses a constant boundary condition
+            Ttmp = np.hstack((Tvec[0], Tvec, Tvec[-1]))
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
 
-            Nm_edges, i_edges = get_lyte_internal_fluxes(ctmp, phitmp, disc, ndD)
+            Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc, ndD)
 
             # If we don't have a porous anode:
             # 1) the total current flowing into the electrolyte is set
@@ -313,6 +328,7 @@ def DeclareEquations(self):
                 # We assume BV kinetics with alpha = 0.5,
                 # exchange current density, ecd = k0_foil * c_lyte**(0.5)
                 cWall = .5*(ctmp[0] + ctmp[1])
+                TWall = .5*(Ttmp[0] + Ttmp[1])
                 ecd = ndD["k0_foil"]*cWall**0.5
                 # -current = ecd*(exp(-eta/2) - exp(eta/2))
                 # note negative current because positive current is
@@ -329,7 +345,7 @@ def DeclareEquations(self):
                 # phiWall = -eta + phi_cell [- T*ln(c)]
                 phiWall = -eta + self.phi_cell()
                 if ndD["elyteModelType"] == "dilute":
-                    phiWall -= ndD["T0"]*np.log(cWall)
+                    phiWall -= TWall*np.log(cWall)
                 # phiWall = 0.5 * (phitmp[0] + phitmp[1])
                 eqP.Residual = phiWall - .5*(phitmp[0] + phitmp[1])
             # We have a porous anode -- no flux of charge or anions through current collector
@@ -339,6 +355,7 @@ def DeclareEquations(self):
 
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
+            dvgq = np.diff(q_edges)/disc["dxvec"]
             for vInd in range(Nlyte):
                 # Mass Conservation (done with the anion, although "c" is neutral salt conc)
                 eq = self.CreateEquation("lyte_mass_cons_vol{vInd}".format(vInd=vInd))
@@ -346,6 +363,10 @@ def DeclareEquations(self):
                 # Charge Conservation
                 eq = self.CreateEquation("lyte_charge_cons_vol{vInd}".format(vInd=vInd))
                 eq.Residual = -dvgi[vInd] + ndD["zp"]*Rvvec[vInd]
+                # Energy Conservation
+                eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
+                eq.Residual = disc["porosvec"][vInd]*dTdtvec[vInd] - dvgq[vInd] # do we add heat generation from current blah?
+
 
         # Define the total current. This must be done at the capacity
         # limiting electrode because currents are specified in
@@ -462,45 +483,48 @@ def DeclareEquations(self):
                               setVariableValues=[(self.endCondition, 2)])
 
 
-def get_lyte_internal_fluxes(c_lyte, phi_lyte, disc, ndD):
+def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, ndD):
     zp, zm, nup, num = ndD["zp"], ndD["zm"], ndD["nup"], ndD["num"]
     nu = nup + num
-    T = ndD["T0"]
     dxd1 = disc["dxd1"]
     eps_o_tau = disc["eps_o_tau"]
 
     # Get concentration at cell edges using weighted mean
     wt = utils.pad_vec(disc["dxvec"])
     c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
+    T_edges_int = utils.weighted_linear_mean(T_lyte, wt)
 
     if ndD["elyteModelType"] == "dilute":
         # Get porosity at cell edges using weighted harmonic mean
         eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
         Dp = eps_o_tau_edges * ndD["Dp"]
         Dm = eps_o_tau_edges * ndD["Dm"]
+        #neglecting soret diffusion
 #        Np_edges_int = nup*(-Dp*np.diff(c_lyte)/dxd1
 #                            - Dp*zp*c_edges_int*np.diff(phi_lyte)/dxd1)
         Nm_edges_int = num*(-Dm*np.diff(c_lyte)/dxd1
-                            - Dm/T*zm*c_edges_int*np.diff(phi_lyte)/dxd1)
+                            - Dm/T_edges_int*zm*c_edges_int*np.diff(phi_lyte)/dxd1)
         i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1)
-                       - (nup*zp**2*Dp + num*zm**2*Dm)/T*c_edges_int*np.diff(phi_lyte)/dxd1)
+                       - (nup*zp**2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int*np.diff(phi_lyte)/dxd1)
 #        i_edges_int = zp*Np_edges_int + zm*Nm_edges_int
+        q_edges_int = 0*np.diff(c_lyte)
     elif ndD["elyteModelType"] == "SM":
         D_fs, sigma_fs, thermFac, tp0 = getattr(props_elyte,ndD["SMset"])()[:-1]
 
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
-        D_edges = utils.weighted_harmonic_mean(eps_o_tau*D_fs(c_lyte, T), wt)
-        sigma_edges = utils.weighted_harmonic_mean(eps_o_tau*sigma_fs(c_lyte, T), wt)
+        D_edges = utils.weighted_harmonic_mean(eps_o_tau*D_fs(c_lyte, T_lyte), wt)
+        sigma_edges = utils.weighted_harmonic_mean(eps_o_tau*sigma_fs(c_lyte, T_lyte), wt)
 
         sp, n = ndD["sp"], ndD["n_refTrode"]
         # there is an error in the MPET paper, temperature dependence should be
         # in sigma and not outside of sigma
         i_edges_int = -sigma_edges * (
             np.diff(phi_lyte)/dxd1
-            + nu*T*(sp/(n*nup)+tp0(c_edges_int, T)/(zp*nup))
-            * thermFac(c_edges_int, T)
+            + nu*T_edges_int*(sp/(n*nup)+tp0(c_edges_int, T_edges_int)/(zp*nup))
+            * thermFac(c_edges_int, T_edges_int)
             * np.diff(np.log(c_lyte))/dxd1
             )
         Nm_edges_int = num*(-D_edges*np.diff(c_lyte)/dxd1
-                            + (1./(num*zm)*(1-tp0(c_edges_int, T))*i_edges_int))
-    return Nm_edges_int, i_edges_int
+                            + (1./(num*zm)*(1-tp0(c_edges_int, T_edges_int))*i_edges_int))
+        q_edges_int = 0*np.diff(c_lyte)
+    return Nm_edges_int, i_edges_int, q_edges_int
diff --git a/mpet/sim.py b/mpet/sim.py
index d5e25bc5..cd4900c6 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -63,6 +63,7 @@ def SetUpVariables(self):
         Npart = ndD_s["Npart"]
         phi_cathode = ndD_s["phi_cathode"]
         if ndD_s["prevDir"] == "false":
+            # Set initial temperature
             # Solids
             for tr in ndD_s["trodes"]:
                 cs0 = self.ndD_s['cs0'][tr]
@@ -71,6 +72,8 @@ def SetUpVariables(self):
                 for i in range(Nvol[tr]):
                     # Guess initial volumetric reaction rates
                     self.m.R_Vp[tr].SetInitialGuess(i, 0.0)
+                    # set initial temperature condition
+                    self.m.T_lyte[tr].SetInitialCondition(i, ndD_s["T0"])
                     # Guess initial value for the potential of the
                     # electrodes
                     if tr == "a":  # anode
@@ -121,12 +124,14 @@ def SetUpVariables(self):
             # Separator electrolyte initialization
             for i in range(Nvol["s"]):
                 self.m.c_lyte["s"].SetInitialCondition(i, ndD_s['c0'])
+                self.m.T_lyte["s"].SetInitialCondition(i, ndD_s['T0'])
                 self.m.phi_lyte["s"].SetInitialGuess(i, 0)
 
             # Anode and cathode electrolyte initialization
             for tr in ndD_s["trodes"]:
                 for i in range(Nvol[tr]):
                     self.m.c_lyte[tr].SetInitialCondition(i, ndD_s['c0'])
+                    self.m.T_lyte[tr].SetInitialCondition(i, ndD_s['T0'])
                     self.m.phi_lyte[tr].SetInitialGuess(i, 0)
 
                     # Set electrolyte concentration in each particle
@@ -153,6 +158,7 @@ def SetUpVariables(self):
 
                         # Set the inlet port variables for each particle
                         part.c_lyte.SetInitialGuess(data["c_lyte_" + tr][-1,i])
+                       # part.T_lyte.SetInitialGuess(data["T_lyte_" + tr][-1,i])
                         part.phi_lyte.SetInitialGuess(data["phi_lyte_" + tr][-1,i])
                         part.phi_m.SetInitialGuess(data["phi_bulk_" + tr][-1,i])
 
@@ -177,12 +183,16 @@ def SetUpVariables(self):
             for i in range(Nvol["s"]):
                 self.m.c_lyte["s"].SetInitialCondition(
                     i, data["c_lyte_s"][-1,i])
+                self.m.T_lyte["s"].SetInitialCondition(
+                    i, data["T_lyte_s"][-1,i])
                 self.m.phi_lyte["s"].SetInitialGuess(
                     i, data["phi_lyte_s"][-1,i])
             for tr in ndD_s["trodes"]:
                 for i in range(Nvol[tr]):
                     self.m.c_lyte[tr].SetInitialCondition(
                         i, data["c_lyte_" + tr][-1,i])
+                    self.m.T_lyte[tr].SetInitialCondition(
+                        i, data["T_lyte_" + tr][-1,i])
                     self.m.phi_lyte[tr].SetInitialGuess(
                         i, data["phi_lyte_" + tr][-1,i])
 

From ad13f08f9391e941db6f304af629ea2da2543e0d Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sun, 16 May 2021 16:38:39 -0700
Subject: [PATCH 03/57] added temperature port variable into particle scale
 model

---
 mpet/mod_cell.py       | 4 ++++
 mpet/mod_electrodes.py | 2 ++
 mpet/ports.py          | 3 +++
 mpet/sim.py            | 2 +-
 4 files changed, 10 insertions(+), 1 deletion(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 78361f85..fc710169 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -214,6 +214,10 @@ def DeclareEquations(self):
                     "portout_c_trode{trode}vol{vInd}".format(vInd=vInd, trode=trode))
                 eq.Residual = (self.c_lyte[trode](vInd)
                                - self.portsOutLyte[trode][vInd].c_lyte())
+                eq = self.CreateEquation(
+                    "portout_T_trode{trode}vol{vInd}".format(vInd=vInd, trode=trode))
+                eq.Residual = (self.T_lyte[trode](vInd)
+                               - self.portsOutLyte[trode][vInd].T_lyte())
                 eq = self.CreateEquation(
                     "portout_p_trode{trode}vol{vInd}".format(vInd=vInd, trode=trode))
                 phi_lyte = self.phi_lyte[trode](vInd)
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 6796b95f..793b312f 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -71,6 +71,7 @@ def __init__(self, Name, Parent=None, Description="", ndD=None,
             "portInBulk", dae.eInletPort, self,
             "Inlet port from e- conducting phase")
         self.phi_lyte = self.portInLyte.phi_lyte
+        self.T_lyte = self.portInLyte.T_lyte
         self.c_lyte = self.portInLyte.c_lyte
         self.phi_m = self.portInBulk.phi_m
 
@@ -307,6 +308,7 @@ def __init__(self, Name, Parent=None, Description="", ndD=None,
             "portInBulk", dae.eInletPort, self,
             "Inlet port from e- conducting phase")
         self.phi_lyte = self.portInLyte.phi_lyte
+        self.T_lyte = self.portInLyte.T_lyte
         self.c_lyte = self.portInLyte.c_lyte
         self.phi_m = self.portInBulk.phi_m
 
diff --git a/mpet/ports.py b/mpet/ports.py
index 6689fd1b..0c1686c6 100644
--- a/mpet/ports.py
+++ b/mpet/ports.py
@@ -10,6 +10,9 @@ def __init__(self, Name, PortType, Model, Description=""):
         self.c_lyte = dae.daeVariable(
             "c_lyte", mole_frac_t, self,
             "Concentration in the electrolyte")
+        self.T_lyte = dae.daeVariable(
+            "T_lyte", mole_frac_t, self,
+            "Temperature in the electrolyte")
         self.phi_lyte = dae.daeVariable(
             "phi_lyte", elec_pot_t, self,
             "Electric potential in the electrolyte")
diff --git a/mpet/sim.py b/mpet/sim.py
index cd4900c6..c549a568 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -158,7 +158,7 @@ def SetUpVariables(self):
 
                         # Set the inlet port variables for each particle
                         part.c_lyte.SetInitialGuess(data["c_lyte_" + tr][-1,i])
-                       # part.T_lyte.SetInitialGuess(data["T_lyte_" + tr][-1,i])
+                        part.T_lyte.SetInitialGuess(data["T_lyte_" + tr][-1,i])
                         part.phi_lyte.SetInitialGuess(data["phi_lyte_" + tr][-1,i])
                         part.phi_m.SetInitialGuess(data["phi_bulk_" + tr][-1,i])
 

From 427b3a6e8278efddbe4e8c8d487ced07a7711e7f Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sun, 16 May 2021 22:12:43 -0700
Subject: [PATCH 04/57] moved temperature variable in props_am

---
 mpet/io_utils.py       |   6 +--
 mpet/mod_electrodes.py |   4 +-
 mpet/props_am.py       | 118 ++++++++++++++++++++---------------------
 3 files changed, 62 insertions(+), 66 deletions(-)

diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index d545c232..87b027e3 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -326,7 +326,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
         ndD_e[trode]["B"] = dD_e[trode]['B']/(k*T_ref*N_A*dD_e[trode]['cs_ref'])
         if dD_e[trode]["EvdW"] is not None:
             ndD_e[trode]["EvdW"] = dD_e[trode]["EvdW"] / (k*T_ref)
-        muRfunc = props_am.muRfuncs(ndD_s["T0"], ndD_e[trode]).muRfunc
+        muRfunc = props_am.muRfuncs(ndD_e[trode]).muRfunc
         cs0bar = ndD_s["cs0"][trode]
         cs0 = np.array([cs0bar])
         Type = ndD_e[trode]['type']
@@ -334,9 +334,9 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
             cs0 = (cs0, cs0)
             cs0bar = (cs0bar, cs0bar)
         if Type in ndD_s["2varTypes"]:
-            ndD_e[trode]["muR_ref"] = -muRfunc(cs0, cs0bar, 0.)[0][0]
+            ndD_e[trode]["muR_ref"] = -muRfunc(cs0, cs0bar, ndD_s["T0"], 0.)[0][0]
         elif Type in ndD_s["1varTypes"]:
-            ndD_e[trode]["muR_ref"] = -muRfunc(cs0, cs0bar, 0.)[0]
+            ndD_e[trode]["muR_ref"] = -muRfunc(cs0, cs0bar, ndD_s["T0"], 0.)[0]
         ndD_s["phiRef"][trode] = -ndD_e[trode]["muR_ref"][0]
         Nvol, Npart = psd_raw[trode].shape
         # Electrode parameters which depend on the individual
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 793b312f..8c2b9ec3 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -525,9 +525,9 @@ def calc_mu_O(c_lyte, phi_lyte, phi_sld, T, elyteModelType):
 
 
 def calc_muR(c, cbar, T, ndD, ISfuncs=None):
-    muRfunc = props_am.muRfuncs(T, ndD).muRfunc
+    muRfunc = props_am.muRfuncs(ndD).muRfunc
     muR_ref = ndD["muR_ref"]
-    muR, actR = muRfunc(c, cbar, muR_ref, ISfuncs)
+    muR, actR = muRfunc(c, cbar, T, muR_ref, ISfuncs)
     return muR, actR
 
 
diff --git a/mpet/props_am.py b/mpet/props_am.py
index 8f3f55a5..ee91c3fe 100644
--- a/mpet/props_am.py
+++ b/mpet/props_am.py
@@ -43,7 +43,7 @@ class muRfuncs():
         actR -- activity (if applicable, else None)
     """
 
-    def __init__(self, T, ndD=None, **kwargs):
+    def __init__(self, ndD=None, **kwargs):
         """ ndD can be the full dictionary of nondimensional
         parameters for the electrode particles, as made for the
         simulations. Otherwise, parameters can be passed directly in
@@ -51,18 +51,17 @@ def __init__(self, T, ndD=None, **kwargs):
         parameters for the material of interest.
         E.g.
         For a regular solution material:
-            muRfuncs(T, ndD)
+            muRfuncs(ndD)
         or
-            muRfuncs(T, muRfunc="LiFePO4", Omga=3.4)
+            muRfuncs(muRfunc="LiFePO4", Omga=3.4)
         For solid solution function based on fit OCV:
-            muRfuncs(T, ndD)
+            muRfuncs(ndD)
         or
-            muRfuncs(T, muRfunc="LiMn2O4_ss")
+            muRfuncs(muRfunc="LiMn2O4_ss")
         """
         if ndD is None:
             ndD = kwargs
         self.ndD = ndD
-        self.T = T  # nondimensional
         k = 1.381e-23
         Tabs = 298
         e = 1.602e-19
@@ -83,7 +82,7 @@ def get_muR_from_OCV(self, OCV, muR_ref):
     # They can all only return values at 298 K
     ######
 
-    def LiMn2O4_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiMn2O4_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Doyle, Newman, 1996 """
         # OCV in V vs Li/Li+
         OCV = (4.19829 + 0.0565661*np.tanh(-14.5546*y + 8.60942)
@@ -94,7 +93,7 @@ def LiMn2O4_ss(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def LiMn2O4_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiMn2O4_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Fuller, Doyle, Newman, 1994 """
         # OCV in V vs Li/Li+
         OCV = (4.06279 + 0.0677504*np.tanh(-21.8502*y + 12.8268)
@@ -105,14 +104,14 @@ def LiMn2O4_ss2(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def LiC6_coke_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_coke_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Doyle, Newman, 1996 """
         OCV = (-0.16 + 1.32*np.exp(-3.0*y) + 10.*np.exp(-2000.*y))
         muR = self.get_muR_from_OCV(OCV, muR_ref)
         actR = None
         return muR, actR
 
-    def LiC6_coke_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_coke_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Fuller, Doyle, Newman, 1994 """
         c1 = -0.132056
         c2 = 1.40854
@@ -122,7 +121,7 @@ def LiC6_coke_ss2(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def LiC6_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Safari, Delacourt 2011 """
         OCV = (0.6379 + 0.5416*np.exp(-305.5309*y)
                + 0.044*np.tanh(-(y - 0.1958)/0.1088)
@@ -133,7 +132,7 @@ def LiC6_ss(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def LiC6_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Bernardi and Go 2011 """
         p1, p2, p3, p4 = (0.085, 0.120, 0.210, 3.5)
         sfac = 0.3
@@ -145,7 +144,7 @@ def LiC6_ss2(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def LiC6_2step_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_2step_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         """
         Fit function to the OCV predicted by the phase separating
         2-variable graphite model (LiC6 function in this class).
@@ -168,12 +167,12 @@ def LiC6_2step_ss(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def Li_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def Li_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         muR = 0.*y + muR_ref
         actR = 0.*y + 1.
         return muR, actR
 
-    def NCA_ss1(self, y, ybar, muR_ref, ISfuncs=None):
+    def NCA_ss1(self, y, ybar, T, muR_ref, ISfuncs=None):
         """
         This function was obtained from Dan Cogswell's fit of Samsung
         data.
@@ -184,7 +183,7 @@ def NCA_ss1(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def NCA_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+    def NCA_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
         """
         Li_q Ni(0.8)Co(0.15)Al(0.05)O2
         as a function of y. Here, y actually represents a practical
@@ -200,14 +199,14 @@ def NCA_ss2(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def testIS_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def testIS_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         """Ideal solution material for testing."""
-        OCV = -self.kToe*np.log(y/(1-y))
+        OCV = -T*self.kToe*np.log(y/(1-y))
         muR = self.get_muR_from_OCV(OCV, muR_ref)
         actR = None
         return muR, actR
 
-    def testRS_ss(self, y, ybar, muR_ref, ISfuncs=None):
+    def testRS_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
         """
         Regular solution material which phase separates at binodal points,
         for modeling as a solid solution. For testing.
@@ -215,7 +214,7 @@ def testRS_ss(self, y, ybar, muR_ref, ISfuncs=None):
         # Based Omg = 3*k*T_ref
         yL = 0.07072018
         yR = 0.92927982
-        OCV_rs = -self.kToe*self.reg_sln(y, self.ndD["Omga"], ISfuncs)
+        OCV_rs = -self.kToe*self.reg_sln(y, T, self.ndD["Omga"], ISfuncs)
         width = 0.005
         OCV = OCV_rs*step_down(y, yL, width) + OCV_rs*step_up(y, yR, width) + 2
         muR = self.get_muR_from_OCV(OCV, muR_ref)
@@ -226,10 +225,9 @@ def testRS_ss(self, y, ybar, muR_ref, ISfuncs=None):
     # Functions based on thermodynamic models
     ######
 
-    def ideal_sln(self, y, ISfuncs=None):
+    def ideal_sln(self, y, T, ISfuncs=None):
         """ Helper function: Should not be called directly from
         simulation. Call a specific material instead. """
-        T = self.T
         if ISfuncs is not None:
             # Input must be a vector when using ISfuncs
             muR = T*np.array([ISfuncs[i]() for i in range(len(y))])
@@ -237,26 +235,26 @@ def ideal_sln(self, y, ISfuncs=None):
             muR = T*np.log(y/(1-y))
         return muR
 
-    def reg_sln(self, y, Omga, ISfuncs=None):
+    def reg_sln(self, y, T, Omga, ISfuncs=None):
         """ Helper function """
-        muR_IS = self.ideal_sln(y, ISfuncs=ISfuncs)
+        muR_IS = self.ideal_sln(y, T, ISfuncs=ISfuncs)
         enthalpyTerm = Omga*(1-2*y)
         muR = muR_IS + enthalpyTerm
         return muR
 
-    def graphite_2param_homog(self, y, Omga, Omgb, Omgc, EvdW, ISfuncs=None):
+    def graphite_2param_homog(self, y, T, Omga, Omgb, Omgc, EvdW, ISfuncs=None):
         """ Helper function """
         y1, y2 = y
         ISfuncs1, ISfuncs2 = ISfuncs
-        muR1 = self.reg_sln(y1, Omga, ISfuncs1)
-        muR2 = self.reg_sln(y2, Omga, ISfuncs2)
+        muR1 = self.reg_sln(y1, T, Omga, ISfuncs1)
+        muR2 = self.reg_sln(y2, T, Omga, ISfuncs2)
         muR1 += Omgb*y2 + Omgc*y2*(1-y2)*(1-2*y1)
         muR2 += Omgb*y1 + Omgc*y1*(1-y1)*(1-2*y2)
         muR1 += EvdW * (30 * y1**2 * (1-y1)**2)
         muR2 += EvdW * (30 * y2**2 * (1-y2)**2)
         return (muR1, muR2)
 
-    def graphite_1param_homog(self, y, Omga, Omgb, ISfuncs=None):
+    def graphite_1param_homog(self, y, T, Omga, Omgb, ISfuncs=None):
         """ Helper function """
         width = 5e-2
         tailScl = 5e-2
@@ -268,7 +266,7 @@ def graphite_1param_homog(self, y, Omga, Omgb, ISfuncs=None):
         muR = muLtail + muRtail + muLlin + muRlin
         return muR
 
-    def graphite_1param_homog_2(self, y, Omga, Omgb, ISfuncs=None):
+    def graphite_1param_homog_2(self, y, T, Omga, Omgb, ISfuncs=None):
         """ Helper function """
         width = 5e-2
         tailScl = 5e-2
@@ -286,7 +284,7 @@ def graphite_1param_homog_2(self, y, Omga, Omgb, ISfuncs=None):
         muR = muLMod + muLtail + muRtail + muLlin + muRlin
         return muR
 
-    def graphite_1param_homog_3(self, y, Omga, Omgb, ISfuncs=None):
+    def graphite_1param_homog_3(self, y, T, Omga, Omgb, ISfuncs=None):
         """ Helper function with low hysteresis and soft tail """
         width = 5e-2
         tailScl = 5e-2
@@ -304,7 +302,7 @@ def graphite_1param_homog_3(self, y, Omga, Omgb, ISfuncs=None):
         muR = 0.18 + muLMod + muLtail + muRtail + muLlin + muRlin
         return muR
 
-    def non_homog_rect_fixed_csurf(self, y, ybar, B, kappa, ywet):
+    def non_homog_rect_fixed_csurf(self, y, T, ybar, B, kappa, ywet):
         """ Helper function """
         N = len(y)
         ytmp = np.empty(N+2, dtype=object)
@@ -316,7 +314,7 @@ def non_homog_rect_fixed_csurf(self, y, ybar, B, kappa, ywet):
         muR_nh = -kappa*curv + B*(y - ybar)
         return muR_nh
 
-    def non_homog_round_wetting(self, y, ybar, B, kappa, beta_s, shape, r_vec):
+    def non_homog_round_wetting(self, y, ybar, T, B, kappa, beta_s, shape, r_vec):
         """ Helper function """
         dr = r_vec[1] - r_vec[0]
         Rs = 1.
@@ -324,7 +322,7 @@ def non_homog_round_wetting(self, y, ybar, B, kappa, beta_s, shape, r_vec):
         muR_nh = B*(y - ybar) - kappa*curv
         return muR_nh
 
-    def general_non_homog(self, y, ybar):
+    def general_non_homog(self, y, T, ybar):
         """ Helper function """
         ptype = self.ndD["type"]
         mod1var, mod2var = False, False
@@ -345,7 +343,7 @@ def general_non_homog(self, y, ybar):
                 if mod1var:
                     cwet = self.ndD["cwet"]
                     muR_nh = self.non_homog_rect_fixed_csurf(
-                        y, ybar, B, kappa, cwet)
+                        y, ybar, T, B, kappa, cwet)
                 elif mod2var:
                     raise NotImplementedError("no 2param C3 model known")
             elif shape in ["cylinder", "sphere"]:
@@ -353,12 +351,12 @@ def general_non_homog(self, y, ybar):
                 r_vec = geo.get_unit_solid_discr(shape, N)[0]
                 if mod1var:
                     muR_nh = self.non_homog_round_wetting(
-                        y, ybar, B, kappa, beta_s, shape, r_vec)
+                        y, ybar, T, B, kappa, beta_s, shape, r_vec)
                 elif mod2var:
                     muR1_nh = self.non_homog_round_wetting(
-                        y[0], ybar[0], B, kappa, beta_s, shape, r_vec)
+                        y[0], ybar[0], T, B, kappa, beta_s, shape, r_vec)
                     muR2_nh = self.non_homog_round_wetting(
-                        y[1], ybar[1], B, kappa, beta_s, shape, r_vec)
+                        y[1], ybar[1], T, B, kappa, beta_s, shape, r_vec)
                     muR_nh = (muR1_nh, muR2_nh)
         else:  # homogeneous particle
             if mod1var:
@@ -367,61 +365,60 @@ def general_non_homog(self, y, ybar):
                 muR_nh = (0*y[0], 0*y[1])
         return muR_nh
 
-    def LiFePO4(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiFePO4(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Bai, Cogswell, Bazant 2011 """
         muRtheta = -self.eokT*3.422
-        muRhomog = self.reg_sln(y, self.ndD["Omga"], ISfuncs)
-        muRnonHomog = self.general_non_homog(y, ybar)
+        muRhomog = self.reg_sln(y, T, self.ndD["Omga"], ISfuncs)
+        muRnonHomog = self.general_non_homog(y, ybar, T)
         muR = muRhomog + muRnonHomog
-        actR = np.exp(muR/self.T)
+        actR = np.exp(muR/T)
         muR += muRtheta + muR_ref
         return muR, actR
 
-    def LiC6(self, y, ybar, muR_ref, ISfuncs=(None, None)):
+    def LiC6(self, y, ybar, T, muR_ref, ISfuncs=(None, None)):
         """ Ferguson and Bazant 2014 """
         muRtheta = -self.eokT*0.12
         ndD = self.ndD
         muR1homog, muR2homog = self.graphite_2param_homog(
-            y, ndD["Omga"], ndD["Omgb"], ndD["Omgc"], ndD["EvdW"], ISfuncs)
-        muR1nonHomog, muR2nonHomog = self.general_non_homog(y, ybar)
+            y, T, ndD["Omga"], ndD["Omgb"], ndD["Omgc"], ndD["EvdW"], ISfuncs)
+        muR1nonHomog, muR2nonHomog = self.general_non_homog(y, ybar, T)
         muR1 = muR1homog + muR1nonHomog
         muR2 = muR2homog + muR2nonHomog
-        actR1 = np.exp(muR1/self.T)
-        actR2 = np.exp(muR2/self.T)
+        actR1 = np.exp(muR1/T)
+        actR2 = np.exp(muR2/T)
         muR1 += muRtheta + muR_ref
         muR2 += muRtheta + muR_ref
         return (muR1, muR2), (actR1, actR2)
 
-    def LiC6_1param(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_1param(self, y, ybar, T, muR_ref, ISfuncs=None):
         muRtheta = -self.eokT*0.12
         ndD = self.ndD
         muRhomog = self.graphite_1param_homog_3(
-            y, ndD["Omga"], ndD["Omgb"], ISfuncs)
-        muRnonHomog = self.general_non_homog(y, ybar)
+            y, T, ndD["Omga"], ndD["Omgb"], ISfuncs)
+        muRnonHomog = self.general_non_homog(y, ybar, T)
         muR = muRhomog + muRnonHomog
-        actR = np.exp(muR/self.T)
+        actR = np.exp(muR/T)
         muR += muRtheta + muR_ref
         return muR, actR
 
-    def testRS(self, y, ybar, muR_ref, ISfuncs=None):
+    def testRS(self, y, ybar, T, muR_ref, ISfuncs=None):
         muRtheta = 0.
-        muR = self.reg_sln(y, self.ndD["Omga"], ISfuncs)
-        actR = np.exp(muR/self.T)
+        muR = self.reg_sln(y, T, self.ndD["Omga"], ISfuncs)
+        actR = np.exp(muR/T)
         muR += muRtheta + muR_ref
         return muR, actR
 
-    def testRS_ps(self, y, ybar, muR_ref, ISfuncs=None):
+    def testRS_ps(self, y, ybar, T, muR_ref, ISfuncs=None):
         muRtheta = -self.eokT*2.
-        muRhomog = self.reg_sln(y, self.ndD["Omga"], ISfuncs)
-        muRnonHomog = self.general_non_homog(y, ybar)
+        muRhomog = self.reg_sln(y, T, self.ndD["Omga"], ISfuncs)
+        muRnonHomog = self.general_non_homog(y, ybar, T)
         muR = muRhomog + muRnonHomog
-        actR = np.exp(muR/self.T)
+        actR = np.exp(muR/T)
         muR += muRtheta + muR_ref
         return muR, actR
 
-    def LiCoO2_LIONSIMBA(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiCoO2_LIONSIMBA(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Torchio et al, 2016. """
-        T = self.T
         Tref = 298
         r1 = 4.656
         r2 = 88.669
@@ -453,9 +450,8 @@ def LiCoO2_LIONSIMBA(self, y, ybar, muR_ref, ISfuncs=None):
         actR = None
         return muR, actR
 
-    def LiC6_LIONSIMBA(self, y, ybar, muR_ref, ISfuncs=None):
+    def LiC6_LIONSIMBA(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Torchio et al, 2016. """
-        T = self.T
         Tref = 298
         r1 = 0.7222
         r2 = 0.1387

From d33b3354d5e050cf533948a97c865536f2ff317b Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 17 May 2021 19:18:46 -0700
Subject: [PATCH 05/57] implemented temperature changes in particle

---
 mpet/daeVariableTypes.py |  2 +-
 mpet/mod_electrodes.py   | 38 ++++++++++++++++----------------------
 2 files changed, 17 insertions(+), 23 deletions(-)

diff --git a/mpet/daeVariableTypes.py b/mpet/daeVariableTypes.py
index 86eefd9c..e7a253b8 100644
--- a/mpet/daeVariableTypes.py
+++ b/mpet/daeVariableTypes.py
@@ -11,5 +11,5 @@
     name="elec_pot_t", units=dae.unit(), lowerBound=-1e20,
     upperBound=1e20, initialGuess=0, absTolerance=1.e-6)
 temp_t = dae.daeVariableType(
-    name="temp_t", units=dae.unit(), lowerBound=0,
+    name="temp_t", units=dae.unit(), lowerBound=0.01,
     upperBound=1e20, initialGuess=1, absTolerance=1.e-6)
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 8c2b9ec3..5b46664c 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -79,7 +79,6 @@ def DeclareEquations(self):
         dae.daeModel.DeclareEquations(self)
         ndD = self.ndD
         N = ndD["N"]  # number of grid points in particle
-        T = self.ndD_s["T0"]  # nondimensional temperature
         r_vec, volfrac_vec = geo.get_unit_solid_discr(ndD['shape'], N)
 
         # Prepare the Ideal Solution log ratio terms
@@ -116,7 +115,7 @@ def DeclareEquations(self):
 
         # Figure out mu_O, mu of the oxidized state
         mu_O, act_lyte = calc_mu_O(
-            self.c_lyte(), self.phi_lyte(), self.phi_m(), T,
+            self.c_lyte(), self.phi_lyte(), self.phi_m(), self.T_lyte(),
             self.ndD_s["elyteModelType"])
 
         # Define average filling fractions in particle
@@ -152,20 +151,19 @@ def DeclareEquations(self):
 
     def sld_dynamics_0D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         ndD = self.ndD
-        T = self.ndD_s["T0"]
         c1_surf = c1
         c2_surf = c2
         (mu1R_surf, mu2R_surf), (act1R_surf, act2R_surf) = (calc_muR(
-            (c1_surf, c2_surf), (self.c1bar(), self.c2bar()), T, ndD, ISfuncs))
+            (c1_surf, c2_surf), (self.c1bar(), self.c2bar()), self.T_lyte(), ndD, ISfuncs))
         eta1 = calc_eta(mu1R_surf, muO)
         eta2 = calc_eta(mu2R_surf, muO)
         eta1_eff = eta1 + self.Rxn1()*ndD["Rfilm"]
         eta2_eff = eta2 + self.Rxn2()*ndD["Rfilm"]
         Rxn1 = self.calc_rxn_rate(
-            eta1_eff, c1_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], T,
+            eta1_eff, c1_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], self.T_lyte(),
             act1R_surf, act_lyte, ndD["lambda"], ndD["alpha"])
         Rxn2 = self.calc_rxn_rate(
-            eta2_eff, c2_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], T,
+            eta2_eff, c2_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], self.T_lyte(),
             act2R_surf, act_lyte, ndD["lambda"], ndD["alpha"])
         eq1 = self.CreateEquation("Rxn1")
         eq2 = self.CreateEquation("Rxn2")
@@ -184,7 +182,6 @@ def sld_dynamics_0D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
     def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         ndD = self.ndD
         N = ndD["N"]
-        T = self.ndD_s["T0"]
         # Equations for concentration evolution
         # Mass matrix, M, where M*dcdt = RHS, where c and RHS are vectors
         Mmat = get_Mmat(ndD['shape'], N)
@@ -193,7 +190,7 @@ def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         # Get solid particle chemical potential, overpotential, reaction rate
         if ndD["type"] in ["diffn2", "CHR2"]:
             (mu1R, mu2R), (act1R, act2R) = calc_muR(
-                (c1, c2), (self.c1bar(), self.c2bar()), T, ndD, ISfuncs)
+                (c1, c2), (self.c1bar(), self.c2bar()), self.T_lyte(), ndD, ISfuncs)
             c1_surf = c1[-1]
             c2_surf = c2[-1]
             mu1R_surf, act1R_surf = mu1R[-1], act1R[-1]
@@ -207,10 +204,10 @@ def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
             eta1_eff = eta1 + self.Rxn1()*ndD["Rfilm"]
             eta2_eff = eta2 + self.Rxn2()*ndD["Rfilm"]
         Rxn1 = self.calc_rxn_rate(
-            eta1_eff, c1_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], T,
+            eta1_eff, c1_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], self.T_lyte(),
             act1R_surf, act_lyte, ndD["lambda"], ndD["alpha"])
         Rxn2 = self.calc_rxn_rate(
-            eta2_eff, c2_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], T,
+            eta2_eff, c2_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], self.T_lyte(),
             act2R_surf, act_lyte, ndD["lambda"], ndD["alpha"])
         if ndD["type"] in ["ACR2"]:
             for i in range(N):
@@ -237,7 +234,7 @@ def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
 #                    c1, c2, ndD["D"], Flux1_bc, Flux2_bc, dr, T)
             elif ndD["type"] == "CHR2":
                 Flux1_vec, Flux2_vec = calc_flux_CHR2(
-                    c1, c2, mu1R, mu2R, ndD["D"], Dfunc, ndD["E_D"], Flux1_bc, Flux2_bc, dr, T)
+                    c1, c2, mu1R, mu2R, ndD["D"], Dfunc, ndD["E_D"], Flux1_bc, Flux2_bc, dr, self.T_lyte())
             if ndD["shape"] == "sphere":
                 area_vec = 4*np.pi*edges**2
             elif ndD["shape"] == "cylinder":
@@ -316,7 +313,6 @@ def DeclareEquations(self):
         dae.daeModel.DeclareEquations(self)
         ndD = self.ndD
         N = ndD["N"]  # number of grid points in particle
-        T = self.ndD_s["T0"]  # nondimensional temperature
         r_vec, volfrac_vec = geo.get_unit_solid_discr(ndD['shape'], N)
 
         # Prepare the Ideal Solution log ratio terms
@@ -342,7 +338,7 @@ def DeclareEquations(self):
                 for _position_ in range(N)]
 
         # Figure out mu_O, mu of the oxidized state
-        mu_O, act_lyte = calc_mu_O(self.c_lyte(), self.phi_lyte(), self.phi_m(), T,
+        mu_O, act_lyte = calc_mu_O(self.c_lyte(), self.phi_lyte(), self.phi_m(), self.T_lyte(),
                                    self.ndD_s["elyteModelType"])
 
         # Define average filling fraction in particle
@@ -371,13 +367,12 @@ def DeclareEquations(self):
 
     def sld_dynamics_0D1var(self, c, muO, act_lyte, ISfuncs, noise):
         ndD = self.ndD
-        T = self.ndD_s["T0"]
         c_surf = c
-        muR_surf, actR_surf = calc_muR(c_surf, self.cbar(), T, ndD, ISfuncs)
+        muR_surf, actR_surf = calc_muR(c_surf, self.cbar(), self.T_lyte(), ndD, ISfuncs)
         eta = calc_eta(muR_surf, muO)
         eta_eff = eta + self.Rxn()*ndD["Rfilm"]
         Rxn = self.calc_rxn_rate(
-            eta_eff, c_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], T,
+            eta_eff, c_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], self.T_lyte(),
             actR_surf, act_lyte, ndD["lambda"], ndD["alpha"])
         eq = self.CreateEquation("Rxn")
         eq.Residual = self.Rxn() - Rxn[0]
@@ -390,7 +385,6 @@ def sld_dynamics_0D1var(self, c, muO, act_lyte, ISfuncs, noise):
     def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
         ndD = self.ndD
         N = ndD["N"]
-        T = self.ndD_s["T0"]
         # Equations for concentration evolution
         # Mass matrix, M, where M*dcdt = RHS, where c and RHS are vectors
         Mmat = get_Mmat(ndD['shape'], N)
@@ -400,9 +394,9 @@ def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
         if ndD["type"] in ["ACR"]:
             c_surf = c
             muR_surf, actR_surf = calc_muR(
-                c_surf, self.cbar(), T, ndD, ISfuncs)
+                c_surf, self.cbar(), self.T_lyte(), ndD, ISfuncs)
         elif ndD["type"] in ["diffn", "CHR"]:
-            muR, actR = calc_muR(c, self.cbar(), T, ndD, ISfuncs)
+            muR, actR = calc_muR(c, self.cbar(), self.T_lyte(), ndD, ISfuncs)
             c_surf = c[-1]
             muR_surf = muR[-1]
             if actR is None:
@@ -415,7 +409,7 @@ def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
         else:
             eta_eff = eta + self.Rxn()*ndD["Rfilm"]
         Rxn = self.calc_rxn_rate(
-            eta_eff, c_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], T,
+            eta_eff, c_surf, self.c_lyte(), ndD["k0"], ndD["E_A"], self.T_lyte(),
             actR_surf, act_lyte, ndD["lambda"], ndD["alpha"])
         if ndD["type"] in ["ACR"]:
             for i in range(N):
@@ -434,9 +428,9 @@ def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
             Flux_bc = -self.Rxn()
             Dfunc = props_am.Dfuncs(ndD["Dfunc"]).Dfunc
             if ndD["type"] == "diffn":
-                Flux_vec = calc_flux_diffn(c, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, T)
+                Flux_vec = calc_flux_diffn(c, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, self.T_lyte())
             elif ndD["type"] == "CHR":
-                Flux_vec = calc_flux_CHR(c, muR, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, T)
+                Flux_vec = calc_flux_CHR(c, muR, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, self.T_lyte())
             if ndD["shape"] == "sphere":
                 area_vec = 4*np.pi*edges**2
             elif ndD["shape"] == "cylinder":

From 484633914b6140c525beff3a0f8880e678fd2549 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 17 May 2021 20:51:38 -0700
Subject: [PATCH 06/57] conformed to pep8 format

---
 mpet/mod_cell.py       | 10 +++++-----
 mpet/mod_electrodes.py |  9 ++++++---
 2 files changed, 11 insertions(+), 8 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index fc710169..bfea594f 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -369,8 +369,8 @@ def DeclareEquations(self):
                 eq.Residual = -dvgi[vInd] + ndD["zp"]*Rvvec[vInd]
                 # Energy Conservation
                 eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
-                eq.Residual = disc["porosvec"][vInd]*dTdtvec[vInd] - dvgq[vInd] # do we add heat generation from current blah?
-
+                eq.Residual = disc["porosvec"][vInd]*dTdtvec[vInd] - \
+                    dvgq[vInd]  # do we add heat generation from current blah?
 
         # Define the total current. This must be done at the capacity
         # limiting electrode because currents are specified in
@@ -503,13 +503,13 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, ndD):
         eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
         Dp = eps_o_tau_edges * ndD["Dp"]
         Dm = eps_o_tau_edges * ndD["Dm"]
-        #neglecting soret diffusion
+        # neglecting soret diffusion
 #        Np_edges_int = nup*(-Dp*np.diff(c_lyte)/dxd1
 #                            - Dp*zp*c_edges_int*np.diff(phi_lyte)/dxd1)
         Nm_edges_int = num*(-Dm*np.diff(c_lyte)/dxd1
                             - Dm/T_edges_int*zm*c_edges_int*np.diff(phi_lyte)/dxd1)
-        i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1)
-                       - (nup*zp**2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int*np.diff(phi_lyte)/dxd1)
+        i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
+                       ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int*np.diff(phi_lyte)/dxd1)
 #        i_edges_int = zp*Np_edges_int + zm*Nm_edges_int
         q_edges_int = 0*np.diff(c_lyte)
     elif ndD["elyteModelType"] == "SM":
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 5b46664c..671af75c 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -234,7 +234,8 @@ def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
 #                    c1, c2, ndD["D"], Flux1_bc, Flux2_bc, dr, T)
             elif ndD["type"] == "CHR2":
                 Flux1_vec, Flux2_vec = calc_flux_CHR2(
-                    c1, c2, mu1R, mu2R, ndD["D"], Dfunc, ndD["E_D"], Flux1_bc, Flux2_bc, dr, self.T_lyte())
+                    c1, c2, mu1R, mu2R, ndD["D"], Dfunc, ndD["E_D"], Flux1_bc,
+                    Flux2_bc, dr, self.T_lyte())
             if ndD["shape"] == "sphere":
                 area_vec = 4*np.pi*edges**2
             elif ndD["shape"] == "cylinder":
@@ -428,9 +429,11 @@ def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
             Flux_bc = -self.Rxn()
             Dfunc = props_am.Dfuncs(ndD["Dfunc"]).Dfunc
             if ndD["type"] == "diffn":
-                Flux_vec = calc_flux_diffn(c, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, self.T_lyte())
+                Flux_vec = calc_flux_diffn(
+                    c, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, self.T_lyte())
             elif ndD["type"] == "CHR":
-                Flux_vec = calc_flux_CHR(c, muR, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, self.T_lyte())
+                Flux_vec = calc_flux_CHR(
+                    c, muR, ndD["D"], Dfunc, ndD["E_D"], Flux_bc, dr, self.T_lyte())
             if ndD["shape"] == "sphere":
                 area_vec = 4*np.pi*edges**2
             elif ndD["shape"] == "cylinder":

From d7fbe70c6d6c29fa32e3c0f500c6f1609d40ff89 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 19 May 2021 16:00:12 -0400
Subject: [PATCH 07/57] fixed error in reading in temperatures

---
 mpet/io_utils.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index 87b027e3..4b28c5d3 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -91,7 +91,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
             ndD_s["prevDir"] = os.path.normpath(os.path.join(dir,ndD_s["prevDir"]))
 
     ndD_s["tsteps"] = P_s.getint('Sim Params', 'tsteps')
-    T0abs = dD_s["T0abs"] = P_s.getfloat('Sim Params', 'T0')
+    T0abs = dD_s["T0abs"] = P_s.getfloat('Sim Params', 'T0', fallback=298)
     dD_s["Rser"] = P_s.getfloat('Sim Params', 'Rser')
     ndD_s["dataReporter"] = P_s.get('Sim Params', 'dataReporter', fallback='mat')
     ndD_s["Nvol"] = {"a": P_s.getint('Sim Params', 'Nvol_a'),

From 6d9c8b658b5bd6e63adfafc49367d12acf3ecd91 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 20 May 2021 03:54:55 -0400
Subject: [PATCH 08/57] fixed an initialization error with temperature

---
 mpet/sim.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/mpet/sim.py b/mpet/sim.py
index c549a568..9acc44e2 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -137,6 +137,7 @@ def SetUpVariables(self):
                     # Set electrolyte concentration in each particle
                     for j in range(Npart[tr]):
                         self.m.particles[tr][i,j].c_lyte.SetInitialGuess(ndD_s["c0"])
+                        self.m.particles[tr][i,j].T_lyte.SetInitialGuess(ndD_s["T0"])
 
         else:
             dPrev = self.dataPrev

From 3e67ee29a56e3f836b2356e7567dc641a923ccbd Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 20 May 2021 04:05:35 -0400
Subject: [PATCH 09/57] fixed typo in props_amy function name

---
 mpet/props_am.py | 22 +++++++++++-----------
 1 file changed, 11 insertions(+), 11 deletions(-)

diff --git a/mpet/props_am.py b/mpet/props_am.py
index ee91c3fe..e5bfcc24 100644
--- a/mpet/props_am.py
+++ b/mpet/props_am.py
@@ -302,7 +302,7 @@ def graphite_1param_homog_3(self, y, T, Omga, Omgb, ISfuncs=None):
         muR = 0.18 + muLMod + muLtail + muRtail + muLlin + muRlin
         return muR
 
-    def non_homog_rect_fixed_csurf(self, y, T, ybar, B, kappa, ywet):
+    def non_homog_rect_fixed_csurf(self, y, ybar, B, kappa, ywet):
         """ Helper function """
         N = len(y)
         ytmp = np.empty(N+2, dtype=object)
@@ -314,7 +314,7 @@ def non_homog_rect_fixed_csurf(self, y, T, ybar, B, kappa, ywet):
         muR_nh = -kappa*curv + B*(y - ybar)
         return muR_nh
 
-    def non_homog_round_wetting(self, y, ybar, T, B, kappa, beta_s, shape, r_vec):
+    def non_homog_round_wetting(self, y, ybar, B, kappa, beta_s, shape, r_vec):
         """ Helper function """
         dr = r_vec[1] - r_vec[0]
         Rs = 1.
@@ -322,7 +322,7 @@ def non_homog_round_wetting(self, y, ybar, T, B, kappa, beta_s, shape, r_vec):
         muR_nh = B*(y - ybar) - kappa*curv
         return muR_nh
 
-    def general_non_homog(self, y, T, ybar):
+    def general_non_homog(self, y, ybar):
         """ Helper function """
         ptype = self.ndD["type"]
         mod1var, mod2var = False, False
@@ -343,7 +343,7 @@ def general_non_homog(self, y, T, ybar):
                 if mod1var:
                     cwet = self.ndD["cwet"]
                     muR_nh = self.non_homog_rect_fixed_csurf(
-                        y, ybar, T, B, kappa, cwet)
+                        y, ybar, B, kappa, cwet)
                 elif mod2var:
                     raise NotImplementedError("no 2param C3 model known")
             elif shape in ["cylinder", "sphere"]:
@@ -351,12 +351,12 @@ def general_non_homog(self, y, T, ybar):
                 r_vec = geo.get_unit_solid_discr(shape, N)[0]
                 if mod1var:
                     muR_nh = self.non_homog_round_wetting(
-                        y, ybar, T, B, kappa, beta_s, shape, r_vec)
+                        y, ybar, B, kappa, beta_s, shape, r_vec)
                 elif mod2var:
                     muR1_nh = self.non_homog_round_wetting(
-                        y[0], ybar[0], T, B, kappa, beta_s, shape, r_vec)
+                        y[0], ybar[0], B, kappa, beta_s, shape, r_vec)
                     muR2_nh = self.non_homog_round_wetting(
-                        y[1], ybar[1], T, B, kappa, beta_s, shape, r_vec)
+                        y[1], ybar[1], B, kappa, beta_s, shape, r_vec)
                     muR_nh = (muR1_nh, muR2_nh)
         else:  # homogeneous particle
             if mod1var:
@@ -369,7 +369,7 @@ def LiFePO4(self, y, ybar, T, muR_ref, ISfuncs=None):
         """ Bai, Cogswell, Bazant 2011 """
         muRtheta = -self.eokT*3.422
         muRhomog = self.reg_sln(y, T, self.ndD["Omga"], ISfuncs)
-        muRnonHomog = self.general_non_homog(y, ybar, T)
+        muRnonHomog = self.general_non_homog(y, ybar)
         muR = muRhomog + muRnonHomog
         actR = np.exp(muR/T)
         muR += muRtheta + muR_ref
@@ -381,7 +381,7 @@ def LiC6(self, y, ybar, T, muR_ref, ISfuncs=(None, None)):
         ndD = self.ndD
         muR1homog, muR2homog = self.graphite_2param_homog(
             y, T, ndD["Omga"], ndD["Omgb"], ndD["Omgc"], ndD["EvdW"], ISfuncs)
-        muR1nonHomog, muR2nonHomog = self.general_non_homog(y, ybar, T)
+        muR1nonHomog, muR2nonHomog = self.general_non_homog(y, ybar)
         muR1 = muR1homog + muR1nonHomog
         muR2 = muR2homog + muR2nonHomog
         actR1 = np.exp(muR1/T)
@@ -395,7 +395,7 @@ def LiC6_1param(self, y, ybar, T, muR_ref, ISfuncs=None):
         ndD = self.ndD
         muRhomog = self.graphite_1param_homog_3(
             y, T, ndD["Omga"], ndD["Omgb"], ISfuncs)
-        muRnonHomog = self.general_non_homog(y, ybar, T)
+        muRnonHomog = self.general_non_homog(y, ybar)
         muR = muRhomog + muRnonHomog
         actR = np.exp(muR/T)
         muR += muRtheta + muR_ref
@@ -411,7 +411,7 @@ def testRS(self, y, ybar, T, muR_ref, ISfuncs=None):
     def testRS_ps(self, y, ybar, T, muR_ref, ISfuncs=None):
         muRtheta = -self.eokT*2.
         muRhomog = self.reg_sln(y, T, self.ndD["Omga"], ISfuncs)
-        muRnonHomog = self.general_non_homog(y, ybar, T)
+        muRnonHomog = self.general_non_homog(y, ybar)
         muR = muRhomog + muRnonHomog
         actR = np.exp(muR/T)
         muR += muRtheta + muR_ref

From ebc9653d6f1f0e3ae2853f46735eb8400511dded Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 20 May 2021 12:42:49 -0400
Subject: [PATCH 10/57] changed test cases to T0 instead of T

---
 tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg         | 2 +-
 .../benchmark_LIONSIMBA_nonisothermal/params_system.cfg         | 2 +-
 tests/ref_outputs/test001/params_system.cfg                     | 2 +-
 tests/ref_outputs/test002/params_system.cfg                     | 2 +-
 tests/ref_outputs/test003/params_system.cfg                     | 2 +-
 tests/ref_outputs/test004/params_system.cfg                     | 2 +-
 tests/ref_outputs/test005/params_system.cfg                     | 2 +-
 tests/ref_outputs/test006/params_system.cfg                     | 2 +-
 tests/ref_outputs/test007/params_system.cfg                     | 2 +-
 tests/ref_outputs/test008/params_system.cfg                     | 2 +-
 tests/ref_outputs/test009/params_system.cfg                     | 2 +-
 tests/ref_outputs/test010/params_system.cfg                     | 2 +-
 tests/ref_outputs/test011/params_system.cfg                     | 2 +-
 tests/ref_outputs/test012/params_system.cfg                     | 2 +-
 tests/ref_outputs/test013/params_system.cfg                     | 2 +-
 tests/ref_outputs/test014/params_system.cfg                     | 2 +-
 tests/ref_outputs/test015/params_system.cfg                     | 2 +-
 tests/ref_outputs/test016/params_system.cfg                     | 2 +-
 tests/ref_outputs/test017/params_system.cfg                     | 2 +-
 tests/ref_outputs/test018/params_system.cfg                     | 2 +-
 tests/ref_outputs/test019/params_system.cfg                     | 2 +-
 tests/ref_outputs/test020/params_system.cfg                     | 2 +-
 tests/ref_outputs/test021/params_system.cfg                     | 2 +-
 tests/ref_outputs/test022/params_system.cfg                     | 2 +-
 tests/ref_outputs/test023/params_system.cfg                     | 2 +-
 25 files changed, 25 insertions(+), 25 deletions(-)

diff --git a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
index f1dd10b2..935cfb75 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
@@ -14,7 +14,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = false
 seed = 0
 Rser = 0.
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
index a7c6ee3b..c9027305 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
@@ -14,7 +14,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 323
+T0 = 323
 randomSeed = false
 seed = 0
 Rser = 0.
diff --git a/tests/ref_outputs/test001/params_system.cfg b/tests/ref_outputs/test001/params_system.cfg
index d1058292..7f43e75d 100644
--- a/tests/ref_outputs/test001/params_system.cfg
+++ b/tests/ref_outputs/test001/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test002/params_system.cfg b/tests/ref_outputs/test002/params_system.cfg
index d1058292..7f43e75d 100644
--- a/tests/ref_outputs/test002/params_system.cfg
+++ b/tests/ref_outputs/test002/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test003/params_system.cfg b/tests/ref_outputs/test003/params_system.cfg
index d1058292..7f43e75d 100644
--- a/tests/ref_outputs/test003/params_system.cfg
+++ b/tests/ref_outputs/test003/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test004/params_system.cfg b/tests/ref_outputs/test004/params_system.cfg
index d1058292..7f43e75d 100644
--- a/tests/ref_outputs/test004/params_system.cfg
+++ b/tests/ref_outputs/test004/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test005/params_system.cfg b/tests/ref_outputs/test005/params_system.cfg
index b921f950..d793fd46 100644
--- a/tests/ref_outputs/test005/params_system.cfg
+++ b/tests/ref_outputs/test005/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test006/params_system.cfg b/tests/ref_outputs/test006/params_system.cfg
index dbaff3d8..93632301 100644
--- a/tests/ref_outputs/test006/params_system.cfg
+++ b/tests/ref_outputs/test006/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test007/params_system.cfg b/tests/ref_outputs/test007/params_system.cfg
index 81d0f53f..69e7f049 100644
--- a/tests/ref_outputs/test007/params_system.cfg
+++ b/tests/ref_outputs/test007/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test008/params_system.cfg b/tests/ref_outputs/test008/params_system.cfg
index 1136ede5..6f145009 100644
--- a/tests/ref_outputs/test008/params_system.cfg
+++ b/tests/ref_outputs/test008/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test009/params_system.cfg b/tests/ref_outputs/test009/params_system.cfg
index d1058292..7f43e75d 100644
--- a/tests/ref_outputs/test009/params_system.cfg
+++ b/tests/ref_outputs/test009/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test010/params_system.cfg b/tests/ref_outputs/test010/params_system.cfg
index 93c143d5..894f130d 100644
--- a/tests/ref_outputs/test010/params_system.cfg
+++ b/tests/ref_outputs/test010/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-7
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test011/params_system.cfg b/tests/ref_outputs/test011/params_system.cfg
index 5f64e868..5193c14e 100644
--- a/tests/ref_outputs/test011/params_system.cfg
+++ b/tests/ref_outputs/test011/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-7
 absTol = 1e-7
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test012/params_system.cfg b/tests/ref_outputs/test012/params_system.cfg
index 1b761005..3e400001 100644
--- a/tests/ref_outputs/test012/params_system.cfg
+++ b/tests/ref_outputs/test012/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test013/params_system.cfg b/tests/ref_outputs/test013/params_system.cfg
index eb0fbca5..a99eb667 100644
--- a/tests/ref_outputs/test013/params_system.cfg
+++ b/tests/ref_outputs/test013/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test014/params_system.cfg b/tests/ref_outputs/test014/params_system.cfg
index c95e2be5..b9e9827c 100644
--- a/tests/ref_outputs/test014/params_system.cfg
+++ b/tests/ref_outputs/test014/params_system.cfg
@@ -12,7 +12,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 1e-3
diff --git a/tests/ref_outputs/test015/params_system.cfg b/tests/ref_outputs/test015/params_system.cfg
index 331548f2..de859b21 100644
--- a/tests/ref_outputs/test015/params_system.cfg
+++ b/tests/ref_outputs/test015/params_system.cfg
@@ -12,7 +12,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-5
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test016/params_system.cfg b/tests/ref_outputs/test016/params_system.cfg
index 39f87aa9..55b3f681 100644
--- a/tests/ref_outputs/test016/params_system.cfg
+++ b/tests/ref_outputs/test016/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test017/params_system.cfg b/tests/ref_outputs/test017/params_system.cfg
index 4f864190..ed800513 100644
--- a/tests/ref_outputs/test017/params_system.cfg
+++ b/tests/ref_outputs/test017/params_system.cfg
@@ -15,7 +15,7 @@ tend = 3e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test018/params_system.cfg b/tests/ref_outputs/test018/params_system.cfg
index 789c71ce..7be3f05f 100644
--- a/tests/ref_outputs/test018/params_system.cfg
+++ b/tests/ref_outputs/test018/params_system.cfg
@@ -12,7 +12,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test019/params_system.cfg b/tests/ref_outputs/test019/params_system.cfg
index 7b91784c..f2ac1db6 100644
--- a/tests/ref_outputs/test019/params_system.cfg
+++ b/tests/ref_outputs/test019/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test020/params_system.cfg b/tests/ref_outputs/test020/params_system.cfg
index 8c7b8307..cea407a1 100644
--- a/tests/ref_outputs/test020/params_system.cfg
+++ b/tests/ref_outputs/test020/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 dataReporter = hdf5
 seed = 10
diff --git a/tests/ref_outputs/test021/params_system.cfg b/tests/ref_outputs/test021/params_system.cfg
index df0cb486..1eb6b8e7 100644
--- a/tests/ref_outputs/test021/params_system.cfg
+++ b/tests/ref_outputs/test021/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 dataReporter = hdf5Fast
 saveAllData = False
diff --git a/tests/ref_outputs/test022/params_system.cfg b/tests/ref_outputs/test022/params_system.cfg
index 4fe811c3..5fdd3238 100644
--- a/tests/ref_outputs/test022/params_system.cfg
+++ b/tests/ref_outputs/test022/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test023/params_system.cfg b/tests/ref_outputs/test023/params_system.cfg
index eb0fbca5..a99eb667 100644
--- a/tests/ref_outputs/test023/params_system.cfg
+++ b/tests/ref_outputs/test023/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.

From c9ea2a516279e72369c77281f861f33b062b31f0 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 24 May 2021 00:42:43 -0400
Subject: [PATCH 11/57] added heat transport properties and energy balance

---
 mpet/io_utils.py    |  9 +++++++-
 mpet/mod_cell.py    | 21 +++++++++++++-----
 mpet/props_elyte.py | 54 +++++++++++++++++++++++++++++++++++++++------
 3 files changed, 70 insertions(+), 14 deletions(-)

diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index 4b28c5d3..2f798f99 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -94,6 +94,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     T0abs = dD_s["T0abs"] = P_s.getfloat('Sim Params', 'T0', fallback=298)
     dD_s["Rser"] = P_s.getfloat('Sim Params', 'Rser')
     ndD_s["dataReporter"] = P_s.get('Sim Params', 'dataReporter', fallback='mat')
+    ndD_s["nonisothermal"] = P_s.getboolean('Sim Params', 'nonisothermal', fallback='false')
     ndD_s["Nvol"] = {"a": P_s.getint('Sim Params', 'Nvol_a'),
                      "c": P_s.getint('Sim Params', 'Nvol_c'),
                      "s": P_s.getint('Sim Params', 'Nvol_s')}
@@ -152,11 +153,14 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     ndD_s["num"] = P_s.getfloat('Electrolyte', 'num')
     ndD_s["elyteModelType"] = P_s.get('Electrolyte', 'elyteModelType')
     SMset = ndD_s["SMset"] = P_s.get('Electrolyte', 'SMset')
-    D_ref = dD_s["D_ref"] = dD_s["Dref"] = getattr(props_elyte,SMset)()[-1]
+    D_ref = dD_s["D_ref"] = dD_s["Dref"] = getattr(props_elyte,SMset)()[-2]
+    k_h_ref = dD_s["k_h_ref"] = dD_s["k_h_ref"] = getattr(props_elyte,SMset)()[-1]
     ndD_s["n_refTrode"] = P_s.getfloat('Electrolyte', 'n')
     ndD_s["sp"] = P_s.getfloat('Electrolyte', 'sp')
     Dp = dD_s["Dp"] = P_s.getfloat('Electrolyte', 'Dp')
     Dm = dD_s["Dm"] = P_s.getfloat('Electrolyte', 'Dm')
+    k_h = dD_s["k_h"] = P_s.getfloat('Electrolyte', 'k_h')
+    cp = dD_s["cp"] = P_s.getfloat('Electrolyte', 'cp')
 
     # Constants
     k = dD_s["k"] = 1.381e-23  # J/(K particle)
@@ -226,6 +230,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     # Diffusive time scale
     if ndD_s["elyteModelType"] == "dilute":
         D_ref = dD_s["D_ref"] = Damb
+        k_h_ref = dD_s["k_h_ref"] = dD_s["k_h"]
     t_ref = dD_s["t_ref"] = dD_s["td"] = L_ref**2 / D_ref
     curr_ref = dD_s["curr_ref"] = 3600. / t_ref
     dD_s["sigma_s_ref"] = (L_ref**2 * F**2 * c_ref) / (t_ref * k * N_A * T_ref)
@@ -260,6 +265,8 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     ndD_s["Rser"] = dD_s["Rser"] / Rser_ref
     ndD_s["Dp"] = Dp / D_ref
     ndD_s["Dm"] = Dm / D_ref
+    ndD_s["k_h"] = k_h / k_h_ref
+    ndD_s["cp"] = cp/(k_h_ref*t_ref / L_ref**3)
     ndD_s["c0"] = c0 / c_ref
     ndD_s["phi_cathode"] = 0.
     ndD_s["currset"] = dD_s["currset"] / theoretical_1C_current / curr_ref
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index bfea594f..7224c78b 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -368,9 +368,16 @@ def DeclareEquations(self):
                 eq = self.CreateEquation("lyte_charge_cons_vol{vInd}".format(vInd=vInd))
                 eq.Residual = -dvgi[vInd] + ndD["zp"]*Rvvec[vInd]
                 # Energy Conservation
-                eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
-                eq.Residual = disc["porosvec"][vInd]*dTdtvec[vInd] - \
-                    dvgq[vInd]  # do we add heat generation from current blah?
+                if ndD['nonisothermal']:
+                    # if heat generation is turned on
+                    eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
+                    eq.Residual = disc["dxvec"][vInd]*disc["porosvec"][vInd] * \
+                        ndD["cp"]*dTdtvec[vInd] - dvgq[vInd]
+                else:
+                    # if heat generation is turned off
+                    eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
+                    eq.Residual = dTdtvec[vInd] - 0
+                # add heat generation from reaction later
 
         # Define the total current. This must be done at the capacity
         # limiting electrode because currents are specified in
@@ -502,6 +509,7 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, ndD):
         # Get porosity at cell edges using weighted harmonic mean
         eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
         Dp = eps_o_tau_edges * ndD["Dp"]
+        k_h = eps_o_tau_edges * ndD["k_h"]
         Dm = eps_o_tau_edges * ndD["Dm"]
         # neglecting soret diffusion
 #        Np_edges_int = nup*(-Dp*np.diff(c_lyte)/dxd1
@@ -511,12 +519,13 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, ndD):
         i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
                        ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int*np.diff(phi_lyte)/dxd1)
 #        i_edges_int = zp*Np_edges_int + zm*Nm_edges_int
-        q_edges_int = 0*np.diff(c_lyte)
+        q_edges_int = -k_h*np.diff(T_lyte)/dxd1
     elif ndD["elyteModelType"] == "SM":
-        D_fs, sigma_fs, thermFac, tp0 = getattr(props_elyte,ndD["SMset"])()[:-1]
+        D_fs, sigma_fs, k_h_fs, thermFac, tp0 = getattr(props_elyte,ndD["SMset"])()[:-2]
 
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         D_edges = utils.weighted_harmonic_mean(eps_o_tau*D_fs(c_lyte, T_lyte), wt)
+        k_h_edges = utils.weighted_harmonic_mean(eps_o_tau*k_h_fs(c_lyte, T_lyte), wt)
         sigma_edges = utils.weighted_harmonic_mean(eps_o_tau*sigma_fs(c_lyte, T_lyte), wt)
 
         sp, n = ndD["sp"], ndD["n_refTrode"]
@@ -530,5 +539,5 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, ndD):
             )
         Nm_edges_int = num*(-D_edges*np.diff(c_lyte)/dxd1
                             + (1./(num*zm)*(1-tp0(c_edges_int, T_edges_int))*i_edges_int))
-        q_edges_int = 0*np.diff(c_lyte)
+        q_edges_int = -k_h_edges*np.diff(T_lyte)/dxd1
     return Nm_edges_int, i_edges_int, q_edges_int
diff --git a/mpet/props_elyte.py b/mpet/props_elyte.py
index 09d6ada6..fa8089d8 100644
--- a/mpet/props_elyte.py
+++ b/mpet/props_elyte.py
@@ -35,6 +35,9 @@ def D(c, T):
     def therm_fac(c, T):
         return 1.
 
+    def k_h(c, T):
+        return 1e-10  # W/(m*K)
+
     def sigma(cin, T):
         c = cin * 1000  # mol/m^3
         p_max = 0.542
@@ -48,6 +51,7 @@ def sigma(cin, T):
                      - (a/p_u)*(c/rho - p_u)))  # S/m
         return out
     Dref = D(cref, 1)
+    khref = k_h(cref, 1)
 
     def D_ndim(c, T):
         return D(c, T) / Dref
@@ -55,7 +59,11 @@ def D_ndim(c, T):
     def sigma_ndim(c, T):
         return sigma(c, T) * (
             k*Tref/(e**2*Dref*N_A*(1000*cref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
+
+    def k_h_ndim(c, T):
+        return k_h(c,T) / khref
+
+    return D_ndim, sigma_ndim, k_h_ndim, therm_fac, tp0, Dref, khref
 
 
 def valoen_reimers():
@@ -71,6 +79,9 @@ def therm_fac(c, T):
         tmp = 0.601 - 0.24*c**(0.5) + 0.982*(1 - 0.0052*((T*Tref) - 294))*c**(1.5)
         return tmp/(1-tp0(c, T))
 
+    def k_h(c, T):
+        return 1e-10  # W/(m*K)
+
     def sigma(c, T):
         (k00, k01, k02,
          k10, k11, k12,
@@ -84,6 +95,7 @@ def sigma(c, T):
         out *= 0.1  # S/m
         return out
     Dref = D(cref, 1)
+    khref = k_h(cref, 1)
 
     def D_ndim(c, T):
         return D(c, T) / Dref
@@ -91,7 +103,11 @@ def D_ndim(c, T):
     def sigma_ndim(c, T):
         return sigma(c, T) * (
             k*Tref/(e**2*Dref*N_A*(1000*cref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
+
+    def k_h_ndim(c, T):
+        return k_h(c,T) / khref
+
+    return D_ndim, sigma_ndim, k_h_ndim, therm_fac, tp0, Dref, khref
 
 
 def valoen_bernardi():
@@ -99,7 +115,7 @@ def valoen_bernardi():
     Valoen and Reimers 2005. The only change from Valoen and Reimers
     is the conductivity.
     """
-    D_ndim, Ign, therm_fac, tp0, Dref = valoen_reimers()
+    D_ndim, Ign, k_h_ndim, therm_fac, tp0, Dref, khref = valoen_reimers()
 
     def sigma(c, T):
         (k00, k01, k02,
@@ -117,7 +133,7 @@ def sigma(c, T):
     def sigma_ndim(c, T):
         return sigma(c, T) * (
             k*Tref/(e**2*Dref*N_A*(1000*cref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
+    return D_ndim, sigma_ndim, k_h_ndim, therm_fac, tp0, Dref, khref
 
 
 def test1():
@@ -134,12 +150,16 @@ def D(c, T):
     def therm_fac(c, T):
         return 1.
 
+    def k_h(c, T):
+        return 1e-10  # W/(m*K)
+
     def tp0(c, T):
         return Dp/(Dp+Dm)
 
     def sigma(c, T):
         return Dm*(1000*c)*N_A*e**2/(k*T*Tref*(1-tp0(c)))  # S/m
     Dref = D(cref, 1)
+    khref = k_h(cref, 1)
 
     def D_ndim(c, T):
         return D(c, T) / Dref
@@ -147,7 +167,11 @@ def D_ndim(c, T):
     def sigma_ndim(c, T):
         return sigma(c, T) * (
             k*Tref/(e**2*Dref*N_A*(1000*cref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
+
+    def k_h_ndim(c, T):
+        return k_h(c,T) / khref
+
+    return D_ndim, sigma_ndim, k_h_ndim, therm_fac, tp0, Dref, khref
 
 
 def LIONSIMBA_nonisothermal():
@@ -187,7 +211,11 @@ def D(c, T):
     def therm_fac(c, T):
         return 1.
 
+    def k_h(c, T):
+        return 1e-10  # W/(m*K)
+
     Dref = D(cref, 1)
+    khref = k_h(cref, 1)
 
     def D_ndim(c, T):
         return D(c, T) / Dref
@@ -195,7 +223,11 @@ def D_ndim(c, T):
     def sigma_ndim(c, T):
         return sigma(c, T) * (
             k*Tref/(e**2*Dref*N_A*(1000*cref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
+
+    def k_h_ndim(c, T):
+        return k_h(c,T) / khref
+
+    return D_ndim, sigma_ndim, k_h_ndim, therm_fac, tp0, Dref, khref
 
 
 def LIONSIMBA_isothermal():
@@ -216,7 +248,11 @@ def D(c, T):
     def therm_fac(c, T):
         return 1.
 
+    def k_h(c, T):
+        return 1e-10  # W/(m*K)
+
     Dref = D(cref, 1)
+    khref = k_h(cref, 1)
 
     def D_ndim(c, T):
         return D(c, T) / Dref
@@ -224,4 +260,8 @@ def D_ndim(c, T):
     def sigma_ndim(c, T):
         return sigma(c, T) * (
             k*Tref/(e**2*Dref*N_A*(1000*cref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
+
+    def k_h_ndim(c, T):
+        return k_h(c,T) / khref
+
+    return D_ndim, sigma_ndim, k_h_ndim, therm_fac, tp0, Dref, khref

From 55f475909c1ea9c05556e0ecf552ae82af382561 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 24 May 2021 01:58:24 -0400
Subject: [PATCH 12/57] added heat conductivity and heat capacity to param
 files

---
 tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg        | 3 ++-
 .../benchmark_LIONSIMBA_nonisothermal/params_system.cfg        | 3 ++-
 tests/ref_outputs/test001/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test002/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test003/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test004/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test005/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test006/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test007/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test008/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test009/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test010/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test011/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test012/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test013/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test014/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test015/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test016/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test017/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test018/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test019/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test020/params_system.cfg                    | 2 ++
 tests/ref_outputs/test021/params_system.cfg                    | 2 ++
 tests/ref_outputs/test022/params_system.cfg                    | 3 ++-
 tests/ref_outputs/test023/params_system.cfg                    | 3 ++-
 25 files changed, 50 insertions(+), 23 deletions(-)

diff --git a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
index 935cfb75..8684ef5f 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
@@ -75,4 +75,5 @@ n = 1
 sp = -1
 Dp = 7.5e-10
 Dm = 7.5e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
index c9027305..76651ed6 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
@@ -75,4 +75,5 @@ n = 1
 sp = -1
 Dp = 7.5e-10
 Dm = 7.5e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test001/params_system.cfg b/tests/ref_outputs/test001/params_system.cfg
index 7f43e75d..07cf71b0 100644
--- a/tests/ref_outputs/test001/params_system.cfg
+++ b/tests/ref_outputs/test001/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test002/params_system.cfg b/tests/ref_outputs/test002/params_system.cfg
index 7f43e75d..07cf71b0 100644
--- a/tests/ref_outputs/test002/params_system.cfg
+++ b/tests/ref_outputs/test002/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test003/params_system.cfg b/tests/ref_outputs/test003/params_system.cfg
index 7f43e75d..07cf71b0 100644
--- a/tests/ref_outputs/test003/params_system.cfg
+++ b/tests/ref_outputs/test003/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test004/params_system.cfg b/tests/ref_outputs/test004/params_system.cfg
index 7f43e75d..07cf71b0 100644
--- a/tests/ref_outputs/test004/params_system.cfg
+++ b/tests/ref_outputs/test004/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test005/params_system.cfg b/tests/ref_outputs/test005/params_system.cfg
index d793fd46..958ddf1c 100644
--- a/tests/ref_outputs/test005/params_system.cfg
+++ b/tests/ref_outputs/test005/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test006/params_system.cfg b/tests/ref_outputs/test006/params_system.cfg
index 93632301..c4cacd71 100644
--- a/tests/ref_outputs/test006/params_system.cfg
+++ b/tests/ref_outputs/test006/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test007/params_system.cfg b/tests/ref_outputs/test007/params_system.cfg
index 69e7f049..0e10e056 100644
--- a/tests/ref_outputs/test007/params_system.cfg
+++ b/tests/ref_outputs/test007/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test008/params_system.cfg b/tests/ref_outputs/test008/params_system.cfg
index 6f145009..ec8ee847 100644
--- a/tests/ref_outputs/test008/params_system.cfg
+++ b/tests/ref_outputs/test008/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test009/params_system.cfg b/tests/ref_outputs/test009/params_system.cfg
index 7f43e75d..07cf71b0 100644
--- a/tests/ref_outputs/test009/params_system.cfg
+++ b/tests/ref_outputs/test009/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test010/params_system.cfg b/tests/ref_outputs/test010/params_system.cfg
index 894f130d..a151988e 100644
--- a/tests/ref_outputs/test010/params_system.cfg
+++ b/tests/ref_outputs/test010/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test011/params_system.cfg b/tests/ref_outputs/test011/params_system.cfg
index 5193c14e..de7dc3a2 100644
--- a/tests/ref_outputs/test011/params_system.cfg
+++ b/tests/ref_outputs/test011/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test012/params_system.cfg b/tests/ref_outputs/test012/params_system.cfg
index 3e400001..9f34c385 100644
--- a/tests/ref_outputs/test012/params_system.cfg
+++ b/tests/ref_outputs/test012/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test013/params_system.cfg b/tests/ref_outputs/test013/params_system.cfg
index a99eb667..0fe12bff 100644
--- a/tests/ref_outputs/test013/params_system.cfg
+++ b/tests/ref_outputs/test013/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test014/params_system.cfg b/tests/ref_outputs/test014/params_system.cfg
index b9e9827c..7a01acb5 100644
--- a/tests/ref_outputs/test014/params_system.cfg
+++ b/tests/ref_outputs/test014/params_system.cfg
@@ -73,4 +73,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test015/params_system.cfg b/tests/ref_outputs/test015/params_system.cfg
index de859b21..356531ea 100644
--- a/tests/ref_outputs/test015/params_system.cfg
+++ b/tests/ref_outputs/test015/params_system.cfg
@@ -73,4 +73,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test016/params_system.cfg b/tests/ref_outputs/test016/params_system.cfg
index 55b3f681..2873bb15 100644
--- a/tests/ref_outputs/test016/params_system.cfg
+++ b/tests/ref_outputs/test016/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test017/params_system.cfg b/tests/ref_outputs/test017/params_system.cfg
index ed800513..5d3844b1 100644
--- a/tests/ref_outputs/test017/params_system.cfg
+++ b/tests/ref_outputs/test017/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test018/params_system.cfg b/tests/ref_outputs/test018/params_system.cfg
index 7be3f05f..70bd1834 100644
--- a/tests/ref_outputs/test018/params_system.cfg
+++ b/tests/ref_outputs/test018/params_system.cfg
@@ -73,4 +73,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test019/params_system.cfg b/tests/ref_outputs/test019/params_system.cfg
index f2ac1db6..bdf8f355 100644
--- a/tests/ref_outputs/test019/params_system.cfg
+++ b/tests/ref_outputs/test019/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test020/params_system.cfg b/tests/ref_outputs/test020/params_system.cfg
index cea407a1..efb0b6eb 100644
--- a/tests/ref_outputs/test020/params_system.cfg
+++ b/tests/ref_outputs/test020/params_system.cfg
@@ -77,3 +77,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test021/params_system.cfg b/tests/ref_outputs/test021/params_system.cfg
index 1eb6b8e7..784de2c3 100644
--- a/tests/ref_outputs/test021/params_system.cfg
+++ b/tests/ref_outputs/test021/params_system.cfg
@@ -78,3 +78,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test022/params_system.cfg b/tests/ref_outputs/test022/params_system.cfg
index 5fdd3238..ca37a96f 100644
--- a/tests/ref_outputs/test022/params_system.cfg
+++ b/tests/ref_outputs/test022/params_system.cfg
@@ -78,4 +78,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10
diff --git a/tests/ref_outputs/test023/params_system.cfg b/tests/ref_outputs/test023/params_system.cfg
index a99eb667..0fe12bff 100644
--- a/tests/ref_outputs/test023/params_system.cfg
+++ b/tests/ref_outputs/test023/params_system.cfg
@@ -76,4 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-
+k_h = 1000
+cp = 10

From c41d10eefa322d0e6dc44e46b538a509fc75c596 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 24 May 2021 16:36:18 -0400
Subject: [PATCH 13/57] fixed error with switching between
 isothermal/nonisothermal

---
 mpet/mod_cell.py       | 2 +-
 mpet/plot/plot_data.py | 3 ++-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 7224c78b..b0c68189 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -368,7 +368,7 @@ def DeclareEquations(self):
                 eq = self.CreateEquation("lyte_charge_cons_vol{vInd}".format(vInd=vInd))
                 eq.Residual = -dvgi[vInd] + ndD["zp"]*Rvvec[vInd]
                 # Energy Conservation
-                if ndD['nonisothermal']:
+                if ndD['nonisothermal'] == True:
                     # if heat generation is turned on
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
                     eq.Residual = disc["dxvec"][vInd]*disc["porosvec"][vInd] * \
diff --git a/mpet/plot/plot_data.py b/mpet/plot/plot_data.py
index 5ebc7201..711f4566 100644
--- a/mpet/plot/plot_data.py
+++ b/mpet/plot/plot_data.py
@@ -348,8 +348,9 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
                 Nvol, ndD_s["L"], ndD_s["poros"], ndD_s["BruggExp"])
             i_edges = np.zeros((numtimes, len(facesvec)))
             for tInd in range(numtimes):
+                # no heat flux at boundary
                 i_edges[tInd, :] = mod_cell.get_lyte_internal_fluxes(
-                    cmat[tInd, :], pmat[tInd, :], disc, ndD_s)[1]
+                    cmat[tInd, :], pmat[tInd, :], np.zeros(pmat[tInd, :].shape), disc, ndD_s)[1]
             if plot_type in ["elytei", "elyteif"]:
                 ylbl = r'Current density of electrolyte [A/m$^2$]'
                 datax = facesvec

From 55eca128ea568e3e206aa8208f263551e6805c0d Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 25 May 2021 16:23:41 -0400
Subject: [PATCH 14/57] added missing variables to base configs for analytical
 tests

---
 tests/baseConfigs/params_system.cfg | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/tests/baseConfigs/params_system.cfg b/tests/baseConfigs/params_system.cfg
index 1e4d99fb..09f9ab75 100644
--- a/tests/baseConfigs/params_system.cfg
+++ b/tests/baseConfigs/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 10
 Rser = 0.
@@ -76,3 +76,5 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+k_h = 10000
+cp = 10

From 4e8577deb26d1471cf7867eea27f3b71f2d57dec Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 26 May 2021 17:49:42 -0400
Subject: [PATCH 15/57] set default for plotting boundary flux

---
 mpet/plot/plot_data.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mpet/plot/plot_data.py b/mpet/plot/plot_data.py
index 711f4566..68568f5b 100644
--- a/mpet/plot/plot_data.py
+++ b/mpet/plot/plot_data.py
@@ -350,7 +350,7 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
             for tInd in range(numtimes):
                 # no heat flux at boundary
                 i_edges[tInd, :] = mod_cell.get_lyte_internal_fluxes(
-                    cmat[tInd, :], pmat[tInd, :], np.zeros(pmat[tInd, :].shape), disc, ndD_s)[1]
+                    cmat[tInd, :], pmat[tInd, :], np.ones(pmat[tInd, :].shape), disc, ndD_s)[1]
             if plot_type in ["elytei", "elyteif"]:
                 ylbl = r'Current density of electrolyte [A/m$^2$]'
                 datax = facesvec

From b20fc6761fe6cc2743907cc2e11231b259962361 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 10 Jun 2021 21:54:51 -0400
Subject: [PATCH 16/57] added ohmic heat generation

---
 mpet/io_utils.py |  2 ++
 mpet/mod_cell.py | 22 +++++++++++++++++++++-
 2 files changed, 23 insertions(+), 1 deletion(-)

diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index 2f798f99..7ba84567 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -161,6 +161,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     Dm = dD_s["Dm"] = P_s.getfloat('Electrolyte', 'Dm')
     k_h = dD_s["k_h"] = P_s.getfloat('Electrolyte', 'k_h')
     cp = dD_s["cp"] = P_s.getfloat('Electrolyte', 'cp')
+    sigma_lyte = dD_s["sigma_lyte"] = P_s.getfloat('Electrolyte', 'sigma_lyte', fallback = 0.1)
 
     # Constants
     k = dD_s["k"] = 1.381e-23  # J/(K particle)
@@ -267,6 +268,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     ndD_s["Dm"] = Dm / D_ref
     ndD_s["k_h"] = k_h / k_h_ref
     ndD_s["cp"] = cp/(k_h_ref*t_ref / L_ref**3)
+    ndD_s["sigma_lyte"] = sigma_lyte*k*T_ref/(e**2*D_ref*N_A*c_ref)
     ndD_s["c0"] = c0 / c_ref
     ndD_s["phi_cathode"] = 0.
     ndD_s["currset"] = dD_s["currset"] / theoretical_1C_current / curr_ref
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index b0c68189..5a57e39e 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -360,6 +360,7 @@ def DeclareEquations(self):
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
             dvgq = np.diff(q_edges)/disc["dxvec"]
+            q_ohm = get_ohmic_heat(cvec, Tvec, i_edges, disc, ndD)
             for vInd in range(Nlyte):
                 # Mass Conservation (done with the anion, although "c" is neutral salt conc)
                 eq = self.CreateEquation("lyte_mass_cons_vol{vInd}".format(vInd=vInd))
@@ -372,7 +373,7 @@ def DeclareEquations(self):
                     # if heat generation is turned on
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
                     eq.Residual = disc["dxvec"][vInd]*disc["porosvec"][vInd] * \
-                        ndD["cp"]*dTdtvec[vInd] - dvgq[vInd]
+                        ndD["cp"]*dTdtvec[vInd] - dvgq[vInd] - q_ohm[vInd]
                 else:
                     # if heat generation is turned off
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
@@ -541,3 +542,22 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, ndD):
                             + (1./(num*zm)*(1-tp0(c_edges_int, T_edges_int))*i_edges_int))
         q_edges_int = -k_h_edges*np.diff(T_lyte)/dxd1
     return Nm_edges_int, i_edges_int, q_edges_int
+
+
+def get_ohmic_heat(c_lyte, T_lyte, i_edges_int, disc, ndD):
+    eps_o_tau = disc["eps_o_tau"][1:-1]
+
+    #get average current
+    i_cent = utils.mean_linear(i_edges_int) 
+
+    #initialize sigma
+    sigma = 0
+
+    if ndD["elyteModelType"] == "dilute":
+        sigma = eps_o_tau * ndD["sigma_lyte"]
+    elif ndD["elyteModelType"] == "SM":
+        sigma_fs = getattr(props_elyte,ndD["SMset"])()[1]
+        # Get diffusivity and conductivity at cell edges using weighted harmonic mean
+        sigma = eps_o_tau*sigma_fs(c_lyte, T_lyte)
+    q_ohmic = i_cent**2/sigma
+    return q_ohmic

From 5a59660ea759891a5885a2e62eb02837f15a50ee Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 10 Jun 2021 21:55:53 -0400
Subject: [PATCH 17/57] modified input file

---
 configs/params_system.cfg | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index a45203da..85a85454 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -49,6 +49,9 @@ relTol = 1e-6
 absTol = 1e-6
 # Initial Temperature throughout electrode, K
 T0 = 298
+# Nonisothermal: true for heat generation throughout electrode, false
+# for no heat generation
+nonisothermal = true
 # Random seed. Set to true to give a random seed in the simulation
 # (affects noise, particle size distribution). Set to true exactly
 # reproducible results -- useful for testing.
@@ -181,3 +184,9 @@ sp = -1
 # e.g. for LiPF6 in EC/DMC, Dp = 2.2e-10, Dm = 2.94e-10
 Dp = 2.2e-10
 Dm = 2.94e-10
+# Heat conductivity of electrolyte. add physical values later
+k_h = 1
+# Heat capacity of electrolyte. add physical values later
+cp = 1e15
+# Electrolyte Conductivity (S/m) only used for heat generation
+sigma_lyte = 0.1

From 651764f7e4f1324afc4e00abb152c834eec6b3b3 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Fri, 11 Jun 2021 02:52:18 -0400
Subject: [PATCH 18/57] added thermal boundary conditions with the environment

---
 mpet/io_utils.py |  2 ++
 mpet/mod_cell.py | 16 ++++++++++++----
 mpet/sim.py      |  2 ++
 3 files changed, 16 insertions(+), 4 deletions(-)

diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index 7ba84567..3884d735 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -161,6 +161,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     Dm = dD_s["Dm"] = P_s.getfloat('Electrolyte', 'Dm')
     k_h = dD_s["k_h"] = P_s.getfloat('Electrolyte', 'k_h')
     cp = dD_s["cp"] = P_s.getfloat('Electrolyte', 'cp')
+    h_h = dD_s["h_h"] = P_s.getfloat('Electrolyte', 'h_h')
     sigma_lyte = dD_s["sigma_lyte"] = P_s.getfloat('Electrolyte', 'sigma_lyte', fallback = 0.1)
 
     # Constants
@@ -268,6 +269,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     ndD_s["Dm"] = Dm / D_ref
     ndD_s["k_h"] = k_h / k_h_ref
     ndD_s["cp"] = cp/(k_h_ref*t_ref / L_ref**3)
+    ndD_s["h_h"] = h_h*L_ref/k_h_ref
     ndD_s["sigma_lyte"] = sigma_lyte*k*T_ref/(e**2*D_ref*N_A*c_ref)
     ndD_s["c0"] = c0 / c_ref
     ndD_s["phi_cathode"] = 0.
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 5a57e39e..2c5fd1ee 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -117,6 +117,10 @@ def __init__(self, Name, Parent=None, Description="", ndD_s=None,
             self.c_lyteGP_L = dae.daeVariable("c_lyteGP_L", conc_t, self, "c_lyte left BC GP")
             self.phi_lyteGP_L = dae.daeVariable(
                 "phi_lyteGP_L", elec_pot_t, self, "phi_lyte left BC GP")
+            self.T_lyteGP_L = dae.daeVariable(
+                "T_lyteGP_L", temp_t, self, "T_lyte left BC GP")
+            self.T_lyteGP_R = dae.daeVariable(
+                "T_lyteGP_R", temp_t, self, "T_lyte left BC GP") 
         self.phi_applied = dae.daeVariable(
             "phi_applied", elec_pot_t, self,
             "Overall battery voltage (at anode current collector)")
@@ -315,7 +319,7 @@ def DeclareEquations(self):
             # Ghost points on the left and no-gradients on the right
             ctmp = np.hstack((self.c_lyteGP_L(), cvec, cvec[-1]))
             # temperature uses a constant boundary condition
-            Ttmp = np.hstack((Tvec[0], Tvec, Tvec[-1]))
+            Ttmp = np.hstack((self.T_lyteGP_L(), Tvec, self.T_lyteGP_R()))
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
 
             Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc, ndD)
@@ -325,6 +329,8 @@ def DeclareEquations(self):
             # 2) assume we have a Li foil with BV kinetics and the specified rate constant
             eqC = self.CreateEquation("GhostPointC_L")
             eqP = self.CreateEquation("GhostPointP_L")
+            eqTL = self.CreateEquation("GhostPointT_L")
+            eqTR = self.CreateEquation("GhostPointT_R")
             if Nvol["a"] == 0:
                 # Concentration BC from mass flux
                 eqC.Residual = Nm_edges[0]
@@ -356,6 +362,9 @@ def DeclareEquations(self):
             else:
                 eqC.Residual = ctmp[0] - ctmp[1]
                 eqP.Residual = phitmp[0] - phitmp[1]
+            #boundary equation for temperature variables. per volume
+            eqTL.Residual = q_edges[0] + ndD["h_h"]*(Ttmp[0]-ndD["T0"])/disc["dxvec"][0]
+            eqTR.Residual = q_edges[-1] + ndD["h_h"]*(Ttmp[-1]-ndD["T0"])/disc["dxvec"][0]
 
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
@@ -370,10 +379,9 @@ def DeclareEquations(self):
                 eq.Residual = -dvgi[vInd] + ndD["zp"]*Rvvec[vInd]
                 # Energy Conservation
                 if ndD['nonisothermal'] == True:
-                    # if heat generation is turned on
+                    # if heat generation is turned on. per volume.
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
-                    eq.Residual = disc["dxvec"][vInd]*disc["porosvec"][vInd] * \
-                        ndD["cp"]*dTdtvec[vInd] - dvgq[vInd] - q_ohm[vInd]
+                    eq.Residual = disc["porosvec"][vInd]*ndD["cp"]*dTdtvec[vInd] - dvgq[vInd] - q_ohm[vInd]
                 else:
                     # if heat generation is turned off
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
diff --git a/mpet/sim.py b/mpet/sim.py
index 9acc44e2..092b33ef 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -120,6 +120,8 @@ def SetUpVariables(self):
             if not self.m.SVsim:
                 self.m.c_lyteGP_L.SetInitialGuess(ndD_s["c0"])
                 self.m.phi_lyteGP_L.SetInitialGuess(0)
+                self.m.T_lyteGP_L.SetInitialGuess(ndD_s["T0"])
+                self.m.T_lyteGP_R.SetInitialGuess(ndD_s["T0"])
 
             # Separator electrolyte initialization
             for i in range(Nvol["s"]):

From 0316beb2886f1cb1ff3a1f1fdd64cc017348e287 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Fri, 11 Jun 2021 03:03:30 -0400
Subject: [PATCH 19/57] updated parameters

---
 configs/params_system.cfg | 11 +++++++----
 mpet/io_utils.py          |  2 +-
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index 85a85454..c166c556 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -184,9 +184,12 @@ sp = -1
 # e.g. for LiPF6 in EC/DMC, Dp = 2.2e-10, Dm = 2.94e-10
 Dp = 2.2e-10
 Dm = 2.94e-10
-# Heat conductivity of electrolyte. add physical values later
-k_h = 1
-# Heat capacity of electrolyte. add physical values later
-cp = 1e15
+# Thermal conductivity of electrolyte (W/m*K). add physical values later
+k_h = 0.2
+# Heat capacity of electrolyte (J/(mol(K)). add physical values later
+#cp = 1000
+cp = 1e8
 # Electrolyte Conductivity (S/m) only used for heat generation
 sigma_lyte = 0.1
+# Heat transfer coefficient (W/(m^2*K)) with the external temperature, always taken to be T0 = 298K
+h_h = 500
diff --git a/mpet/io_utils.py b/mpet/io_utils.py
index 3884d735..7ad14a44 100644
--- a/mpet/io_utils.py
+++ b/mpet/io_utils.py
@@ -161,7 +161,7 @@ def get_dicts_from_configs(P_s, P_e, paramfile):
     Dm = dD_s["Dm"] = P_s.getfloat('Electrolyte', 'Dm')
     k_h = dD_s["k_h"] = P_s.getfloat('Electrolyte', 'k_h')
     cp = dD_s["cp"] = P_s.getfloat('Electrolyte', 'cp')
-    h_h = dD_s["h_h"] = P_s.getfloat('Electrolyte', 'h_h')
+    h_h = dD_s["h_h"] = P_s.getfloat('Electrolyte', 'h_h', fallback = 500)
     sigma_lyte = dD_s["sigma_lyte"] = P_s.getfloat('Electrolyte', 'sigma_lyte', fallback = 0.1)
 
     # Constants

From f011f2cdfd0c012fd77bed8bb3c62b07a11ef7bb Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 16 Jun 2021 12:37:02 -0400
Subject: [PATCH 20/57] added relation between particle level temperatures and
 added option between boundary conditions

---
 mpet/mod_cell.py | 29 ++++++++++++++++++++++++++---
 mpet/sim.py      |  1 +
 2 files changed, 27 insertions(+), 3 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 2c5fd1ee..ca0ce37f 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -63,6 +63,7 @@ def __init__(self, Name, Parent=None, Description="", ndD_s=None,
         self.R_Vp = {}
         self.ffrac = {}
         self.T_lyte = {}
+        self.T_sol = {}
         for trode in trodes:
             # Concentration/potential in electrode regions of elyte
             self.c_lyte[trode] = dae.daeVariable(
@@ -92,6 +93,10 @@ def __init__(self, Name, Parent=None, Description="", ndD_s=None,
                 "T_lyte_{trode}".format(trode=trode), temp_t, self,
                 "Temperature in the elyte in electrode {trode}".format(trode=trode),
                 [self.DmnCell[trode]])
+            self.T_sol[trode] = dae.daeVariable(
+                "T_sol_{trode}".format(trode=trode), temp_t, self,
+                "Temperature in the solid in electrode {trode}".format(trode=trode),
+                [self.DmnCell[trode]])
         if Nvol["s"] >= 1:  # If we have a separator
             self.c_lyte["s"] = dae.daeVariable(
                 "c_lyte_s", conc_t, self,
@@ -211,6 +216,20 @@ def DeclareEquations(self):
                              * self.particles[trode][vInd,pInd].dcbardt())
                 eq.Residual = self.R_Vp[trode](vInd) - RHS
 
+        # Define average temperature in electrode volume
+        for trode in trodes:
+            for vInd in range(Nvol[trode]):
+                eq = self.CreateEquation(
+                    "T_sol_trode{trode}vol{vInd}".format(vInd=vInd, trode=trode))
+                RHS = 0
+                # sum over particle volumes in given electrode volume
+                for pInd in range(Npart[trode]):
+                    # The volume of this particular particle
+                    Vj = ndD["psd_vol_FracVol"][trode][vInd,pInd]
+                    RHS += self.particles[trode][vInd,pInd].T_lyte()*Vj
+                eq.Residual = self.T_sol[trode](vInd) - RHS
+
+
         # Define output port variables
         for trode in trodes:
             for vInd in range(Nvol[trode]):
@@ -362,9 +381,13 @@ def DeclareEquations(self):
             else:
                 eqC.Residual = ctmp[0] - ctmp[1]
                 eqP.Residual = phitmp[0] - phitmp[1]
-            #boundary equation for temperature variables. per volume
-            eqTL.Residual = q_edges[0] + ndD["h_h"]*(Ttmp[0]-ndD["T0"])/disc["dxvec"][0]
-            eqTR.Residual = q_edges[-1] + ndD["h_h"]*(Ttmp[-1]-ndD["T0"])/disc["dxvec"][0]
+            if ndD['nonisothermal'] == True:
+                #boundary equation for temperature variables. per volume
+                eqTL.Residual = q_edges[0] + ndD["h_h"]*(Ttmp[0]-ndD["T0"])/disc["dxvec"][0]
+                eqTR.Residual = q_edges[-1] + ndD["h_h"]*(Ttmp[-1]-ndD["T0"])/disc["dxvec"][0]
+            else:
+                eqTL.Residual = Ttmp[0] - Ttmp[1]
+                eqTR.Residual = Ttmp[-1] - Ttmp[-2]
 
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
diff --git a/mpet/sim.py b/mpet/sim.py
index 092b33ef..8b8c7f52 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -74,6 +74,7 @@ def SetUpVariables(self):
                     self.m.R_Vp[tr].SetInitialGuess(i, 0.0)
                     # set initial temperature condition
                     self.m.T_lyte[tr].SetInitialCondition(i, ndD_s["T0"])
+                    self.m.T_sol[tr].SetInitialGuess(i, ndD_s["T0"])
                     # Guess initial value for the potential of the
                     # electrodes
                     if tr == "a":  # anode

From ed0bbc72f76aefe344f672e40827c69ede8ba1a6 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Fri, 6 Aug 2021 14:45:06 -0400
Subject: [PATCH 21/57] fixed error in reference values for temperature
 dependent chemical potential

---
 mpet/config/derived_values.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/mpet/config/derived_values.py b/mpet/config/derived_values.py
index cf9d371a..4bf88db9 100644
--- a/mpet/config/derived_values.py
+++ b/mpet/config/derived_values.py
@@ -236,9 +236,9 @@ def muR_ref(self, trode):
 
         solidType = self.config[trode, 'type']
         if solidType in constants.two_var_types:
-            muR_ref = -muRfunc((cs0, cs0), (cs0bar, cs0bar), 1, 0.)[0][0]
+            muR_ref = -muRfunc((cs0, cs0), (cs0bar, cs0bar), self.config['T0'], 0.)[0][0]
         elif solidType in constants.one_var_types:
-            muR_ref = -muRfunc(cs0, cs0bar, 1, 0.)[0]
+            muR_ref = -muRfunc(cs0, cs0bar, self.config['T0'], 0.)[0]
         else:
             raise ValueError(f'Unknown solid type: {solidType}')
         return muR_ref

From 99656c418c3fedc2cf0f7d01d0740da7b25b7d06 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 16 Aug 2021 21:56:46 -0700
Subject: [PATCH 22/57] removed solid temperature dependence (will add in the
 future)

---
 mpet/mod_cell.py | 18 ------------------
 mpet/sim.py      |  1 -
 2 files changed, 19 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index bc79d301..2a437ada 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -61,7 +61,6 @@ def __init__(self, config, Name, Parent=None, Description=""):
         self.R_Vp = {}
         self.ffrac = {}
         self.T_lyte = {}
-        self.T_sol = {}
         for trode in trodes:
             # Concentration/potential in electrode regions of elyte
             self.c_lyte[trode] = dae.daeVariable(
@@ -91,10 +90,6 @@ def __init__(self, config, Name, Parent=None, Description=""):
                 "T_lyte_{trode}".format(trode=trode), temp_t, self,
                 "Temperature in the elyte in electrode {trode}".format(trode=trode),
                 [self.DmnCell[trode]])
-            self.T_sol[trode] = dae.daeVariable(
-                "T_sol_{trode}".format(trode=trode), temp_t, self,
-                "Temperature in the solid in electrode {trode}".format(trode=trode),
-                [self.DmnCell[trode]])
         if config['have_separator']:  # If we have a separator
             self.c_lyte["s"] = dae.daeVariable(
                 "c_lyte_s", conc_t, self,
@@ -215,19 +210,6 @@ def DeclareEquations(self):
                              * self.particles[trode][vInd,pInd].dcbardt())
                 eq.Residual = self.R_Vp[trode](vInd) - RHS
 
-        # Define average temperature in electrode volume
-        for trode in trodes:
-            for vInd in range(Nvol[trode]):
-                eq = self.CreateEquation(
-                    "T_sol_trode{trode}vol{vInd}".format(vInd=vInd, trode=trode))
-                RHS = 0
-                # sum over particle volumes in given electrode volume
-                for pInd in range(Npart[trode]):
-                    # The volume of this particular particle
-                    Vj = config["psd_vol_FracVol"][trode][vInd,pInd]
-                    RHS += self.particles[trode][vInd,pInd].T_lyte()*Vj
-                eq.Residual = self.T_sol[trode](vInd) - RHS
-
         # Define output port variables
         for trode in trodes:
             for vInd in range(Nvol[trode]):
diff --git a/mpet/sim.py b/mpet/sim.py
index 739af6cc..1b5e62f7 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -71,7 +71,6 @@ def SetUpVariables(self):
                     self.m.R_Vp[tr].SetInitialGuess(i, 0.0)
                     # set initial temperature condition
                     self.m.T_lyte[tr].SetInitialCondition(i, config["T0"])
-                    self.m.T_sol[tr].SetInitialGuess(i, config["T0"])
                     # Guess initial value for the potential of the
                     # electrodes
                     if tr == "a":  # anode

From bfb693fbe59b0ff291664169247907e331721030 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 30 Nov 2021 14:41:18 -0500
Subject: [PATCH 23/57] added nonisothermal heat generation

---
 mpet/config/configuration.py  | 21 ++++++++++--
 mpet/config/constants.py      |  4 ++-
 mpet/config/derived_values.py | 12 ++++---
 mpet/config/parameterset.py   |  4 ++-
 mpet/config/schemas.py        | 15 ++++++---
 mpet/geometry.py              |  1 +
 mpet/mod_cell.py              | 62 ++++++++++++++++++++++++++++-------
 mpet/mod_electrodes.py        | 52 ++++++++++++++++++++++++++---
 mpet/utils.py                 | 20 +++++++++++
 9 files changed, 162 insertions(+), 29 deletions(-)

diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index 649c8ffa..73c1e8e2 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -111,9 +111,14 @@ def _init_from_dicts(self):
         self.D_s = ParameterSet(None, 'system', self.path)
         # set which electrodes there are based on which dict files exist
         trodes = ['c']
+        # set up types of materials (cathode, anode electrolyte) for thermal parameters
+        materials = ['c', 'l']
         if os.path.isfile(os.path.join(self.path, 'input_dict_anode.p')):
             trodes.append('a')
+            materials.append('a')
         self['trodes'] = trodes
+        self['materials'] = materials
+
         # create empty electrode parametersets
         self.D_c = ParameterSet(None, 'electrode', self.path)
         if 'a' in self['trodes']:
@@ -137,9 +142,13 @@ def _init_from_cfg(self, paramfile):
         self.D_s = ParameterSet(paramfile, 'system', self.path)
         # the anode and separator are optional: only if there are volumes to simulate
         trodes = ['c']
+        # set up types of materials (cathode, anode electrolyte) for thermal parameters
+        materials = ['c', 'l']
         if self.D_s['Nvol_a'] > 0:
             trodes.append('a')
+            materials.append('a')
         self['trodes'] = trodes
+        self['materials'] = materials
         # to check for separator, directly access underlying dict of system config;
         # self['Nvol']['s'] would not work because that requires have_separator to
         # be defined already
@@ -471,10 +480,11 @@ def _scale_system_parameters(self, theoretical_1C_current):
         self['Dp'] = self['Dp'] / self['D_ref']
         self['Dm'] = self['Dm'] / self['D_ref']
         self['k_h'] = self['k_h'] / self['k_h_ref']
-        self['cp'] = self['cp'] / (self['k_h_ref'] * self['t_ref'] / self['L_ref']**3)
+        self['cp_l'] = self['cp_l'] / \
+            (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
+        self['rhom_l'] = self['rhom_l'] / self['rho_ref']
         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
-        self['sigma_lyte'] = self['sigma_lyte'] * self['k_h_ref'] * constants.T_ref / \
-            (constants.e**2 * self['D_ref'] * constants.N_A * constants.c_ref)
+        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
         self['c0'] = self['c0'] / constants.c_ref
         self['phi_cathode'] = 0.  # TODO: why is this defined if always 0?
         self['currset'] = self['currset'] / (theoretical_1C_current * self['curr_ref'])
@@ -504,6 +514,11 @@ def _scale_electrode_parameters(self):
                 if value is not None:
                     self[trode, param] = value / kT
 
+        for mat in self['materials']:
+            self['cp'][mat] = self['cp'][mat] / \
+                (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
+            self['rhom'][mat] = self['rhom'][mat] / self['rho_ref']
+
         # scalings on separator
         if self['have_separator']:
             self['L']['s'] /= self['L_ref']
diff --git a/mpet/config/constants.py b/mpet/config/constants.py
index 63a26c5b..b3a4f689 100644
--- a/mpet/config/constants.py
+++ b/mpet/config/constants.py
@@ -20,9 +20,11 @@
 #: parameter that are defined per electrode with a ``_{electrode}`` suffix
 PARAMS_PER_TRODE = ['Nvol', 'Npart', 'mean', 'stddev', 'cs0', 'simBulkCond', 'sigma_s',
                     'simPartCond', 'G_mean', 'G_stddev', 'L', 'P_L', 'poros', 'BruggExp',
-                    'specified_psd']
+                    'specified_psd', 'rhom', 'cp']
 #: subset of ``PARAMS_PER_TRODE``` that is defined for the separator as well
 PARAMS_SEPARATOR = ['Nvol', 'L', 'poros', 'BruggExp']
+# PARAMETERS THAT ARE NEEDED IN A THERMAL MODEL FOR ELECTROLYTE PROPERTIES
+PARAMS_ELYTE = ['cp', 'sigma', 'rhom']
 #: parameters that are defined for each particle, and their type
 PARAMS_PARTICLE = {'N': int, 'kappa': float, 'beta_s': float, 'D': float, 'k0': float,
                    'Rfilm': float, 'delta_L': float, 'Omega_a': float, 'E_D': float,
diff --git a/mpet/config/derived_values.py b/mpet/config/derived_values.py
index 4bf88db9..5032c71c 100644
--- a/mpet/config/derived_values.py
+++ b/mpet/config/derived_values.py
@@ -147,6 +147,12 @@ def curr_ref(self):
         """
         return 3600. / self.config['t_ref']
 
+    def rho_ref(self):
+        """Reference mass density used for energy balances
+        """
+        m_ref = 1000  # reference is 1000 kg
+        return m_ref / self.config['L_ref']**3
+
     def sigma_s_ref(self):
         """Reference conductivity
         """
@@ -196,10 +202,8 @@ def D_ref(self):
     def k_h_ref(self):
         """Reference heat transfer coefficient
         """
-        if self.config['elyteModelType'] == 'dilute':
-            return self.config['k_h']
-        else:
-            return getattr(props_elyte, self.config['SMset'])()[-1]
+        return constants.c_ref * constants.k * \
+            self.config['L_ref']**2 / (self.config['t_ref'] * constants.N_A)
 
     def z(self):
         """Electrode capacity ratio
diff --git a/mpet/config/parameterset.py b/mpet/config/parameterset.py
index d14fa346..95e7e401 100644
--- a/mpet/config/parameterset.py
+++ b/mpet/config/parameterset.py
@@ -2,7 +2,7 @@
 import configparser
 
 from mpet.config import schemas
-from mpet.config.constants import PARAMS_PER_TRODE, PARAMS_SEPARATOR
+from mpet.config.constants import PARAMS_PER_TRODE, PARAMS_SEPARATOR, PARAMS_ELYTE
 from mpet.exceptions import UnknownParameterError
 
 
@@ -84,6 +84,8 @@ def __getitem__(self, item):
             trodes = self['trodes'][:]  # make a copy here to avoid adding values to the original
             if item in PARAMS_SEPARATOR and self['have_separator']:
                 trodes.append('s')
+            if item in PARAMS_ELYTE:
+                trodes.append('l')
             for trode in trodes:
                 # get the value for this electrode/separator and store it
                 key = f'{item}_{trode}'
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index 5c581bce..c305281b 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -114,6 +114,15 @@ def tobool(value):
                        'BruggExp_c': Use(float),
                        'BruggExp_a': Use(float),
                        'BruggExp_s': Use(float)},
+          'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
+                                 Optional('cp_a', default=1e8): Use(float),
+                                 Optional('cp_l', default=1e8): Use(float),
+                                 Optional('rhom_c', default=0.2): Use(float),
+                                 Optional('rhom_a', default=0.2): Use(float),
+                                 Optional('rhom_l', default=0.2): Use(float),
+                                 Optional('k_h', default=0.2): Use(float),
+                                 Optional('h_h', default=500): Use(float),
+                                 Optional('sigma_l', default=500): Use(float)},
           'Electrolyte': {'c0': Use(float),
                           'zp': Use(int),
                           'zm': And(Use(int), lambda x: x < 0),
@@ -124,11 +133,7 @@ def tobool(value):
                           'n': Use(int),
                           'sp': Use(int),
                           'Dp': Use(float),
-                          'Dm': Use(float),
-                          Optional('cp', default=1e8): Use(float),
-                          Optional('sigma_lyte', default=0.2): Use(float),
-                          Optional('k_h', default=0.2): Use(float),
-                          Optional('h_h', default=500): Use(float)}}
+                          'Dm': Use(float)}}
 
 #: Electrode parameters, per section
 electrode = {'Particles': {'type': lambda x: check_allowed_values(x,
diff --git a/mpet/geometry.py b/mpet/geometry.py
index 2b3fc98d..75020e45 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -85,6 +85,7 @@ def get_elyte_disc(Nvol, L, poros, BruggExp):
 
     # Distance between cell centers
     dxtmp = np.hstack((out["dxvec"][0], out["dxvec"], out["dxvec"][-1]))
+    out["dx"] = dxtmp
     out["dxd1"] = utils.mean_linear(dxtmp)
 
     # The porosity vector
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 2a437ada..446bb6b8 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -59,6 +59,7 @@ def __init__(self, config, Name, Parent=None, Description=""):
         self.phi_bulk = {}
         self.phi_part = {}
         self.R_Vp = {}
+        self.Q_Vp = {}
         self.ffrac = {}
         self.T_lyte = {}
         for trode in trodes:
@@ -83,6 +84,10 @@ def __init__(self, config, Name, Parent=None, Description=""):
                 "R_Vp_{trode}".format(trode=trode), dae.no_t, self,
                 "Rate of reaction of positives per electrode volume",
                 [self.DmnCell[trode]])
+            self.Q_Vp[trode] = dae.daeVariable(
+                "Q_Vp_{trode}".format(trode=trode), dae.no_t, self,
+                "Rate of heat generation of positives per electrode volume",
+                [self.DmnCell[trode]])
             self.ffrac[trode] = dae.daeVariable(
                 "ffrac_{trode}".format(trode=trode), mole_frac_t, self,
                 "Overall filling fraction of solids in electrodes")
@@ -210,6 +215,23 @@ def DeclareEquations(self):
                              * self.particles[trode][vInd,pInd].dcbardt())
                 eq.Residual = self.R_Vp[trode](vInd) - RHS
 
+        # Define dimensionless R_Vp for each electrode volume
+        for trode in trodes:
+            for vInd in range(Nvol[trode]):
+                eq = self.CreateEquation(
+                    "Q_Vp_trode{trode}vol{vInd}".format(vInd=vInd, trode=trode))
+                # Start with no reaction, then add reactions for each
+                # particle in the volume.
+                RHS = 0
+                # sum over particle volumes in given electrode volume
+                for pInd in range(Npart[trode]):
+                    # The volume of this particular particle
+                    Vj = config["psd_vol_FracVol"][trode][vInd,pInd]
+                    RHS += -(config["beta"][trode] * (1-config["poros"][trode])
+                             * config["P_L"][trode] * Vj
+                             * self.particles[trode][vInd,pInd].q_rxn_bar())
+                eq.Residual = self.Q_Vp[trode](vInd) - RHS
+
         # Define output port variables
         for trode in trodes:
             for vInd in range(Nvol[trode]):
@@ -312,15 +334,19 @@ def DeclareEquations(self):
             cvec = utils.get_asc_vec(self.c_lyte, Nvol)
             dcdtvec = utils.get_asc_vec(self.c_lyte, Nvol, dt=True)
             phivec = utils.get_asc_vec(self.phi_lyte, Nvol)
+            phibulkvec = utils.get_asc_vec(self.phi_bulk, Nvol)
             Tvec = utils.get_asc_vec(self.T_lyte, Nvol)
             dTdtvec = utils.get_asc_vec(self.T_lyte, Nvol, dt=True)
             Rvvec = utils.get_asc_vec(self.R_Vp, Nvol)
+            Qvvec = utils.get_asc_vec(self.Q_Vp, Nvol)
+            rhocp_vec = utils.get_thermal_vec(Nvol, config)
             # Apply concentration and potential boundary conditions
             # Ghost points on the left and no-gradients on the right
             ctmp = np.hstack((self.c_lyteGP_L(), cvec, cvec[-1]))
             # temperature uses a constant boundary condition
             Ttmp = np.hstack((self.T_lyteGP_L(), Tvec, self.T_lyteGP_R()))
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
+            phibulktmp = np.hstack((self.phi_cell(), phibulkvec, config["phi_cathode"]))
 
             Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc, config)
 
@@ -374,7 +400,7 @@ def DeclareEquations(self):
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
             dvgq = np.diff(q_edges)/disc["dxvec"]
-            q_ohm = get_ohmic_heat(cvec, Tvec, i_edges, disc, config)
+            q_ohm = get_ohmic_heat(ctmp, Ttmp, phibulktmp, phitmp, disc, config, Nvol)
             for vInd in range(Nlyte):
                 # Mass Conservation (done with the anion, although "c" is neutral salt conc)
                 eq = self.CreateEquation("lyte_mass_cons_vol{vInd}".format(vInd=vInd))
@@ -386,8 +412,8 @@ def DeclareEquations(self):
                 if config['nonisothermal']:
                     # if heat generation is turned on. per volume.
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
-                    eq.Residual = disc["porosvec"][vInd]*config["cp"] * \
-                        dTdtvec[vInd] - dvgq[vInd] - q_ohm[vInd]
+                    eq.Residual = rhocp_vec[vInd] * dTdtvec[vInd] - \
+                        dvgq[vInd] - q_ohm[vInd] - Qvvec[vInd]
                 else:
                     # if heat generation is turned off
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
@@ -575,20 +601,34 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config):
     return Nm_edges_int, i_edges_int, q_edges_int
 
 
-def get_ohmic_heat(c_lyte, T_lyte, i_edges_int, disc, config):
-    eps_o_tau = disc["eps_o_tau"][1:-1]
+def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
+    eps_o_tau = disc["eps_o_tau"]
+    dx = disc["dx"][1:-1]
 
-    # get average current
-    i_cent = utils.mean_linear(i_edges_int)
+    wt = utils.pad_vec(disc["dxvec"])
+    sigma_s = utils.get_asc_vec(config["sigma_s"], Nvol)
+    c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
+    phi_lyte_int = utils.weighted_linear_mean(phi_lyte, wt)
+    phi_bulk_int = utils.weighted_linear_mean(phi_bulk, wt)
+    c_mid = c_lyte[1:-1]
+    T_mid = T_lyte[1:-1]
 
     # initialize sigma
-    sigma = 0
+    q_ohmic = 0
 
     if config["elyteModelType"] == "dilute":
-        sigma = eps_o_tau * config["sigma_lyte"]
+        sigma_l = eps_o_tau * config["sigma_l"]
     elif config["elyteModelType"] == "SM":
+        tp0 = getattr(props_elyte,config["SMset"])()[-3]
+
         sigma_fs = getattr(props_elyte,config["SMset"])()[1]
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
-        sigma = eps_o_tau*sigma_fs(c_lyte, T_lyte)
-    q_ohmic = i_cent**2/sigma
+        sigma_l = eps_o_tau[1:-1]*sigma_fs(c_mid, T_mid)
+        q_ohmic = q_ohmic + 2*sigma_l*(1-tp0(c_mid, T_mid)) * \
+            np.diff(np.log(c_edges_int))/dx*np.diff(phi_lyte_int)/dx
+    # this is going to be dra
+    sigma_s = (1-eps_o_tau[1:-1]) * sigma_s
+    q_ohmic = q_ohmic + sigma_s*(np.diff(phi_bulk_int)/dx)**2 + \
+        sigma_l*(np.diff(phi_lyte_int)/dx)**2
+    # do we have to extrapolate these
     return q_ohmic
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index f17718b9..74ee3f9f 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -55,6 +55,10 @@ def __init__(self, config, trode, vInd, pInd,
             "c2bar", mole_frac_t, self,
             "Average concentration in 'layer' 2 of active particle")
         self.dcbardt = dae.daeVariable("dcbardt", dae.no_t, self, "Rate of particle filling")
+        self.dcbar1dt = dae.daeVariable("dcbar1dt", dae.no_t, self, "Rate of particle 1 filling")
+        self.dcbar2dt = dae.daeVariable("dcbar2dt", dae.no_t, self, "Rate of particle 2 filling")
+        self.q_rxn_bar = dae.daeVariable(
+            "q_rxn_bar", dae.no_t, self, "Rate of heat generation in particle")
         if self.get_trode_param("type") not in ["ACR2"]:
             self.Rxn1 = dae.daeVariable("Rxn1", dae.no_t, self, "Rate of reaction 1")
             self.Rxn2 = dae.daeVariable("Rxn2", dae.no_t, self, "Rate of reaction 2")
@@ -138,16 +142,36 @@ def DeclareEquations(self):
         for k in range(N):
             eq.Residual -= .5*(self.c1.dt(k) + self.c2.dt(k)) * volfrac_vec[k]
 
+        # Define average rate of filling of particle for cbar1
+        eq = self.CreateEquation("dcbar1dt")
+        eq.Residual = self.dcbar1dt()
+        for k in range(N):
+            eq.Residual -= self.c1.dt(k) * volfrac_vec[k]
+
+        # Define average rate of filling of particle for cbar1
+        eq = self.CreateEquation("dcbar2dt")
+        eq.Residual = self.dcbar2dt()
+        for k in range(N):
+            eq.Residual -= self.c2.dt(k) * volfrac_vec[k]
+
         c1 = np.empty(N, dtype=object)
         c2 = np.empty(N, dtype=object)
         c1[:] = [self.c1(k) for k in range(N)]
         c2[:] = [self.c2(k) for k in range(N)]
         if self.get_trode_param("type") in ["diffn2", "CHR2"]:
             # Equations for 1D particles of 1 field varible
-            self.sld_dynamics_1D2var(c1, c2, mu_O, act_lyte, ISfuncs, noises)
+            eta1, eta2, c_surf1, c_surf2 = self.sld_dynamics_1D2var(c1, c2, mu_O, act_lyte,
+                                                                    ISfuncs, noises)
         elif self.get_trode_param("type") in ["homog2", "homog2_sdn"]:
             # Equations for 0D particles of 1 field variables
-            self.sld_dynamics_0D2var(c1, c2, mu_O, act_lyte, ISfuncs, noises)
+            eta1, eta2, c_surf1, c_surf2 = self.sld_dynamics_0D2var(c1, c2, mu_O, act_lyte,
+                                                                    ISfuncs, noises)
+
+        # Define average rate of heat generation
+        eq = self.CreateEquation("q_rxn_bar")
+        eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
+            (-eta1 - (np.log(c_surf1/(1-c_surf1))+1/self.c_lyte())) \
+            - 0.5 * self.dcbar2dt() * (-eta2 - (np.log(c_surf2/(1-c_surf2))+1/self.c_lyte()))
 
         for eq in self.Equations:
             eq.CheckUnitsConsistency = False
@@ -183,6 +207,7 @@ def sld_dynamics_0D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         eq2 = self.CreateEquation("dc2sdt")
         eq1.Residual = self.c1.dt(0) - self.get_trode_param("delta_L")*Rxn1[0]
         eq2.Residual = self.c2.dt(0) - self.get_trode_param("delta_L")*Rxn2[0]
+        return eta1, eta2, c1_surf[-1], c2_surf[-1]
 
     def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         N = self.get_trode_param("N")
@@ -274,6 +299,11 @@ def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
             eq1.Residual = LHS1_vec[k] - RHS1[k]
             eq2.Residual = LHS2_vec[k] - RHS2[k]
 
+        if self.get_trode_param("type") in ["ACR"]:
+            return eta1[-1], eta2[-1], c1_surf[-1], c2_surf[-1]
+        else:
+            return eta1, eta2, c1_surf, c2_surf
+
 
 class Mod1var(dae.daeModel):
     def __init__(self, config, trode, vInd, pInd,
@@ -296,6 +326,8 @@ def __init__(self, config, trode, vInd, pInd,
             "cbar", mole_frac_t, self,
             "Average concentration in active particle")
         self.dcbardt = dae.daeVariable("dcbardt", dae.no_t, self, "Rate of particle filling")
+        self.q_rxn_bar = dae.daeVariable(
+            "q_rxn_bar", dae.no_t, self, "Rate of heat generation in particle")
         if config[trode, "type"] not in ["ACR"]:
             self.Rxn = dae.daeVariable("Rxn", dae.no_t, self, "Rate of reaction")
         else:
@@ -368,10 +400,15 @@ def DeclareEquations(self):
         c[:] = [self.c(k) for k in range(N)]
         if self.get_trode_param("type") in ["ACR", "diffn", "CHR"]:
             # Equations for 1D particles of 1 field varible
-            self.sld_dynamics_1D1var(c, mu_O, act_lyte, self.ISfuncs, self.noise)
+            eta, c_surf = self.sld_dynamics_1D1var(c, mu_O, act_lyte, self.ISfuncs, self.noise)
         elif self.get_trode_param("type") in ["homog", "homog_sdn"]:
             # Equations for 0D particles of 1 field variables
-            self.sld_dynamics_0D1var(c, mu_O, act_lyte, self.ISfuncs, self.noise)
+            eta, c_surf = self.sld_dynamics_0D1var(c, mu_O, act_lyte, self.ISfuncs, self.noise)
+
+        # Define average rate of heat generation
+        eq = self.CreateEquation("q_rxn_bar")
+        eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
+            (-eta - (np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
 
         for eq in self.Equations:
             eq.CheckUnitsConsistency = False
@@ -394,6 +431,8 @@ def sld_dynamics_0D1var(self, c, muO, act_lyte, ISfuncs, noise):
         eq = self.CreateEquation("dcsdt")
         eq.Residual = self.c.dt(0) - self.get_trode_param("delta_L")*self.Rxn()
 
+        return eta, c_surf[-1]
+
     def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
         N = self.get_trode_param("N")
         # Equations for concentration evolution
@@ -462,6 +501,11 @@ def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
             eq = self.CreateEquation("dcsdt_discr{k}".format(k=k))
             eq.Residual = LHS_vec[k] - RHS[k]
 
+        if self.get_trode_param("type") in ["ACR"]:
+            return eta[-1], c_surf[-1]
+        else:
+            return eta, c_surf
+
 
 def calc_eta(muR, muO):
     return muR - muO
diff --git a/mpet/utils.py b/mpet/utils.py
index 311344a6..192d9d48 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -85,6 +85,26 @@ def get_asc_vec(var, Nvol, dt=False):
     return out
 
 
+def get_thermal_vec(Nvol, config):
+    """Get a numpy array for a variable spanning the anode, separator, and cathode."""
+    varout = {}
+    for sectn in ["a", "s", "c"]:
+        # If we have information within this battery section
+        if sectn in ["a", "c"]:
+            # If it's an array of dae variable objects
+            out = config['rhom'][sectn]*(1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
+                * config['cp'][sectn] + config['rhom']['l'] * \
+                config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
+            varout[sectn] = get_const_vec(out, Nvol[sectn])
+        else:
+            out = config['rhom']['l'] * \
+                config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
+            varout[sectn] = get_const_vec(out, Nvol[sectn])
+    # sum solid + elyte poroisty
+    out = np.hstack((varout["a"], varout["s"], varout["c"]))
+    return out
+
+
 def get_dxvec(L, Nvol):
     """Get a vector of cell widths spanning the full cell."""
     if "a" in Nvol:

From 24f0096715b5214997ed7baffa9da23c731afc93 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 30 Nov 2021 16:50:47 -0500
Subject: [PATCH 24/57] added config file for new nonisothermal system

---
 configs/params_system.cfg | 27 ++++++++++++++++++---------
 1 file changed, 18 insertions(+), 9 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index 5918a756..da0f4103 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -130,6 +130,24 @@ G_stddev_c = 0
 G_mean_a = 1e-14
 G_stddev_a = 0
 
+[Thermal Parameters]
+# Heat capacity of anode, cathode, electrolyte material in J/(kg*K).
+cp_c = 1000
+cp_a = 1000
+cp_l = 1000
+# Mass density of anode, cathode, and electrolyte materialin kg/m^3.
+rhom_c = 1000
+rhom_a = 1000
+rhom_l = 1000
+# Heat transfer coefficient with the cell separator (W/(m^2*K))
+h_h = 500
+# Thermal conductivity in battery cell (only used for dilute electrolyte model), (W/(m*K)).
+# For Stefan-Maxwell concentrated electrolyte, input from props_elyte.py
+k_h = 0.2
+# Conductivity in electrolyte solution (only used for dilute electrolyte model), (S/m)
+# For Stefan-Maxwell concentrated electrolyte, input from props_elyte.py
+sigma_l = 500
+
 [Geometry]
 # Thicknesses, m
 L_c = 50e-6
@@ -186,12 +204,3 @@ sp = -1
 # e.g. for LiPF6 in EC/DMC, Dp = 2.2e-10, Dm = 2.94e-10
 Dp = 2.2e-10
 Dm = 2.94e-10
-# Thermal conductivity of electrolyte (W/m*K). add physical values later
-k_h = 0.2
-# Heat capacity of electrolyte (J/(mol(K)). add physical values later
-#cp = 1000
-cp = 1e8
-# Electrolyte Conductivity (S/m) only used for heat generation
-sigma_lyte = 0.1
-# Heat transfer coefficient (W/(m^2*K)) with the external temperature, always taken to be T0 = 298K
-h_h = 500

From f8eaf51943f6423b9e09e50b5e65d9137f96cfa6 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sun, 5 Dec 2021 02:17:37 -0500
Subject: [PATCH 25/57] fixed dimensionalization issues

---
 mpet/config/configuration.py  | 3 ---
 mpet/config/derived_values.py | 6 +++---
 2 files changed, 3 insertions(+), 6 deletions(-)

diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index 73c1e8e2..bc23566d 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -480,9 +480,6 @@ def _scale_system_parameters(self, theoretical_1C_current):
         self['Dp'] = self['Dp'] / self['D_ref']
         self['Dm'] = self['Dm'] / self['D_ref']
         self['k_h'] = self['k_h'] / self['k_h_ref']
-        self['cp_l'] = self['cp_l'] / \
-            (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
-        self['rhom_l'] = self['rhom_l'] / self['rho_ref']
         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
         self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
         self['c0'] = self['c0'] / constants.c_ref
diff --git a/mpet/config/derived_values.py b/mpet/config/derived_values.py
index 02be13eb..18b2d290 100644
--- a/mpet/config/derived_values.py
+++ b/mpet/config/derived_values.py
@@ -151,7 +151,7 @@ def rho_ref(self):
         """Reference mass density used for energy balances
         """
         m_ref = 1000  # reference is 1000 kg
-        return m_ref / self.config['L_ref']**3
+        return m_ref
 
     def sigma_s_ref(self):
         """Reference conductivity
@@ -202,8 +202,8 @@ def D_ref(self):
     def k_h_ref(self):
         """Reference heat transfer coefficient
         """
-        return constants.c_ref * constants.k * \
-            self.config['L_ref']**2 / (self.config['t_ref'] * constants.N_A)
+        return constants.c_ref * constants.k * constants.N_A * \
+            self.config['L_ref']**2 / (self.config['t_ref'])
 
     def z(self):
         """Electrode capacity ratio

From 39ee10f1d77f3857c12ef4ce4174f183a1623c81 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sun, 5 Dec 2021 19:52:56 -0500
Subject: [PATCH 26/57] added thermal conductivity for different electrodes

---
 mpet/config/configuration.py |  3 ++-
 mpet/config/constants.py     |  4 ++--
 mpet/config/schemas.py       |  4 +++-
 mpet/geometry.py             |  6 +++++-
 mpet/mod_cell.py             | 13 ++++++++-----
 5 files changed, 20 insertions(+), 10 deletions(-)

diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index bc23566d..ab89054c 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -479,7 +479,6 @@ def _scale_system_parameters(self, theoretical_1C_current):
         self['Rser'] = self['Rser'] / self['Rser_ref']
         self['Dp'] = self['Dp'] / self['D_ref']
         self['Dm'] = self['Dm'] / self['D_ref']
-        self['k_h'] = self['k_h'] / self['k_h_ref']
         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
         self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
         self['c0'] = self['c0'] / constants.c_ref
@@ -503,6 +502,7 @@ def _scale_electrode_parameters(self):
             self['L'][trode] = self['L'][trode] / self['L_ref']
             self['beta'][trode] = self[trode, 'csmax'] / constants.c_ref
             self['sigma_s'][trode] = self['sigma_s'][trode] / self['sigma_s_ref']
+            self['k_h'][trode] = self['k_h'][trode] / self['k_h_ref']
 
             self[trode, 'lambda'] = self[trode, 'lambda'] / kT
             self[trode, 'B'] = self[trode, 'B'] / (kT * constants.N_A * self[trode, 'cs_ref'])
@@ -519,6 +519,7 @@ def _scale_electrode_parameters(self):
         # scalings on separator
         if self['have_separator']:
             self['L']['s'] /= self['L_ref']
+            self['k_h']['s'] = self['k_h']['s'] / self['k_h_ref']
 
     def _scale_macroscopic_parameters(self, Vref):
         """
diff --git a/mpet/config/constants.py b/mpet/config/constants.py
index b3a4f689..458d92e9 100644
--- a/mpet/config/constants.py
+++ b/mpet/config/constants.py
@@ -20,9 +20,9 @@
 #: parameter that are defined per electrode with a ``_{electrode}`` suffix
 PARAMS_PER_TRODE = ['Nvol', 'Npart', 'mean', 'stddev', 'cs0', 'simBulkCond', 'sigma_s',
                     'simPartCond', 'G_mean', 'G_stddev', 'L', 'P_L', 'poros', 'BruggExp',
-                    'specified_psd', 'rhom', 'cp']
+                    'specified_psd', 'rhom', 'cp', 'k_h']
 #: subset of ``PARAMS_PER_TRODE``` that is defined for the separator as well
-PARAMS_SEPARATOR = ['Nvol', 'L', 'poros', 'BruggExp']
+PARAMS_SEPARATOR = ['Nvol', 'L', 'poros', 'BruggExp', 'k_h']
 # PARAMETERS THAT ARE NEEDED IN A THERMAL MODEL FOR ELECTROLYTE PROPERTIES
 PARAMS_ELYTE = ['cp', 'sigma', 'rhom']
 #: parameters that are defined for each particle, and their type
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index c305281b..5d70a0fd 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -120,7 +120,9 @@ def tobool(value):
                                  Optional('rhom_c', default=0.2): Use(float),
                                  Optional('rhom_a', default=0.2): Use(float),
                                  Optional('rhom_l', default=0.2): Use(float),
-                                 Optional('k_h', default=0.2): Use(float),
+                                 Optional('k_h_c', default=0.2): Use(float),
+                                 Optional('k_h_a', default=0.2): Use(float),
+                                 Optional('k_h_s', default=0.2): Use(float),
                                  Optional('h_h', default=500): Use(float),
                                  Optional('sigma_l', default=500): Use(float)},
           'Electrolyte': {'c0': Use(float),
diff --git a/mpet/geometry.py b/mpet/geometry.py
index 75020e45..33d7d56b 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -78,7 +78,7 @@ def calc_curv(c, dr, r_vec, Rs, beta_s, particleShape):
     return curv
 
 
-def get_elyte_disc(Nvol, L, poros, BruggExp):
+def get_elyte_disc(Nvol, L, poros, BruggExp, k_h):
     out = {}
     # Width of each cell
     out["dxvec"] = utils.get_dxvec(L, Nvol)
@@ -95,6 +95,10 @@ def get_elyte_disc(Nvol, L, poros, BruggExp):
     # Vector of Bruggeman exponents
     Brugg_pad = utils.pad_vec(utils.get_asc_vec(BruggExp, Nvol))
 
+    # The porosity vector
+    khvec = utils.get_asc_vec(k_h, Nvol)
+    out["khvec"] = utils.pad_vec(khvec)
+
     # Vector of posority/tortuosity (assuming Bruggeman)
     out["eps_o_tau"] = porosvec_pad/porosvec_pad**(Brugg_pad)
 
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 69a0023c..94b5d348 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -330,7 +330,8 @@ def DeclareEquations(self):
             eq = self.CreateEquation("T_lyte")
             eq.Residual = self.T_lyte["c"].dt(0) - 0
         else:
-            disc = geom.get_elyte_disc(Nvol, config["L"], config["poros"], config["BruggExp"])
+            disc = geom.get_elyte_disc(Nvol, config["L"], config["poros"], config["BruggExp"],
+                                       config["k_h"])
             cvec = utils.get_asc_vec(self.c_lyte, Nvol)
             dcdtvec = utils.get_asc_vec(self.c_lyte, Nvol, dt=True)
             phivec = utils.get_asc_vec(self.phi_lyte, Nvol)
@@ -348,7 +349,8 @@ def DeclareEquations(self):
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
             phibulktmp = np.hstack((self.phi_cell(), phibulkvec, config["phi_cathode"]))
 
-            Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc, config)
+            Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc,
+                                                                  config, Nvol)
 
             # If we don't have a porous anode:
             # 1) the total current flowing into the electrolyte is set
@@ -552,7 +554,7 @@ def DeclareEquations(self):
                               setVariableValues=[(self.endCondition, 2)])
 
 
-def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config):
+def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
     zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
     nu = nup + num
     dxd1 = disc["dxd1"]
@@ -563,11 +565,12 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config):
     c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
     T_edges_int = utils.weighted_linear_mean(T_lyte, wt)
 
+    k_h = utils.weighted_linear_mean(disc["khvec"], wt)
     if config["elyteModelType"] == "dilute":
         # Get porosity at cell edges using weighted harmonic mean
         eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
         Dp = eps_o_tau_edges * config["Dp"]
-        k_h = eps_o_tau_edges * config["k_h"]
+        k_h = eps_o_tau_edges * k_h
         Dm = eps_o_tau_edges * config["Dm"]
         # neglecting soret diffusion
 #        Np_edges_int = nup*(-Dp*np.diff(c_lyte)/dxd1
@@ -581,7 +584,7 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config):
     elif config["elyteModelType"] == "SM":
         D_fs, sigma_fs, thermFac, tp0 = getattr(props_elyte,config["SMset"])()[:-1]
         eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
-        k_h_edges = eps_o_tau_edges * config["k_h"]
+        k_h_edges = eps_o_tau_edges * k_h
 
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         D_edges = utils.weighted_harmonic_mean(eps_o_tau*D_fs(c_lyte, T_lyte), wt)

From a26c161879bac61b199f8b00525398e71e76e4bc Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sun, 19 Dec 2021 20:40:02 -0500
Subject: [PATCH 27/57] fixed errors in implementation of heat generation

---
 mpet/geometry.py       |  1 +
 mpet/mod_cell.py       | 30 +++++++++++++-----------------
 mpet/mod_electrodes.py |  2 +-
 mpet/utils.py          | 23 +++++++++++++++++++++--
 4 files changed, 36 insertions(+), 20 deletions(-)

diff --git a/mpet/geometry.py b/mpet/geometry.py
index 33d7d56b..34c35c2b 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -101,5 +101,6 @@ def get_elyte_disc(Nvol, L, poros, BruggExp, k_h):
 
     # Vector of posority/tortuosity (assuming Bruggeman)
     out["eps_o_tau"] = porosvec_pad/porosvec_pad**(Brugg_pad)
+    out["min_eps_o_tau"] = (1-porosvec_pad)/(1-porosvec_pad)**(Brugg_pad)
 
     return out
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 94b5d348..0115a5c5 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -335,7 +335,6 @@ def DeclareEquations(self):
             cvec = utils.get_asc_vec(self.c_lyte, Nvol)
             dcdtvec = utils.get_asc_vec(self.c_lyte, Nvol, dt=True)
             phivec = utils.get_asc_vec(self.phi_lyte, Nvol)
-            phibulkvec = utils.get_asc_vec(self.phi_bulk, Nvol)
             Tvec = utils.get_asc_vec(self.T_lyte, Nvol)
             dTdtvec = utils.get_asc_vec(self.T_lyte, Nvol, dt=True)
             Rvvec = utils.get_asc_vec(self.R_Vp, Nvol)
@@ -347,7 +346,6 @@ def DeclareEquations(self):
             # temperature uses a constant boundary condition
             Ttmp = np.hstack((self.T_lyteGP_L(), Tvec, self.T_lyteGP_R()))
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
-            phibulktmp = np.hstack((self.phi_cell(), phibulkvec, config["phi_cathode"]))
 
             Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc,
                                                                   config, Nvol)
@@ -402,7 +400,7 @@ def DeclareEquations(self):
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
             dvgq = np.diff(q_edges)/disc["dxvec"]
-            q_ohm = get_ohmic_heat(ctmp, Ttmp, phibulktmp, phitmp, disc, config, Nvol)
+            q_ohm = get_ohmic_heat(ctmp, Ttmp, self.phi_lyte, self.phi_bulk, disc, config, Nvol)
             for vInd in range(Nlyte):
                 # Mass Conservation (done with the anion, although "c" is neutral salt conc)
                 eq = self.CreateEquation("lyte_mass_cons_vol{vInd}".format(vInd=vInd))
@@ -415,7 +413,7 @@ def DeclareEquations(self):
                     # if heat generation is turned on. per volume.
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
                     eq.Residual = rhocp_vec[vInd] * dTdtvec[vInd] - \
-                        dvgq[vInd] - q_ohm[vInd] - Qvvec[vInd]
+                        q_ohm[vInd] - Qvvec[vInd] + dvgq[vInd]
                 else:
                     # if heat generation is turned off
                     eq = self.CreateEquation("lyte_energy_cons_vol{vInd}".format(vInd=vInd))
@@ -570,7 +568,6 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
         # Get porosity at cell edges using weighted harmonic mean
         eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
         Dp = eps_o_tau_edges * config["Dp"]
-        k_h = eps_o_tau_edges * k_h
         Dm = eps_o_tau_edges * config["Dm"]
         # neglecting soret diffusion
 #        Np_edges_int = nup*(-Dp*np.diff(c_lyte)/dxd1
@@ -580,11 +577,8 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
         i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
                        ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int*np.diff(phi_lyte)/dxd1)
 #        i_edges_int = zp*Np_edges_int + zm*Nm_edges_int
-        q_edges_int = -k_h*np.diff(T_lyte)/dxd1
     elif config["elyteModelType"] == "SM":
         D_fs, sigma_fs, thermFac, tp0 = getattr(props_elyte,config["SMset"])()[:-1]
-        eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
-        k_h_edges = eps_o_tau_edges * k_h
 
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         D_edges = utils.weighted_harmonic_mean(eps_o_tau*D_fs(c_lyte, T_lyte), wt)
@@ -601,19 +595,20 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
             )
         Nm_edges_int = num*(-D_edges*np.diff(c_lyte)/dxd1
                             + (1./(num*zm)*(1-tp0(c_edges_int, T_edges_int))*i_edges_int))
-        q_edges_int = -k_h_edges*np.diff(T_lyte)/dxd1
+    q_edges_int = -k_h*np.diff(T_lyte)/dxd1
     return Nm_edges_int, i_edges_int, q_edges_int
 
 
 def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
     eps_o_tau = disc["eps_o_tau"]
-    dx = disc["dx"][1:-1]
+    min_eps_o_tau = disc["min_eps_o_tau"]
+    dx = disc["dxvec"]
 
     wt = utils.pad_vec(disc["dxvec"])
     sigma_s = utils.get_asc_vec(config["sigma_s"], Nvol)
     c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
-    phi_lyte_int = utils.weighted_linear_mean(phi_lyte, wt)
-    phi_bulk_int = utils.weighted_linear_mean(phi_bulk, wt)
+    dphilytedx = utils.central_diff(phi_lyte, Nvol, dx)
+    dphibulkdx = utils.central_diff(phi_bulk, Nvol, dx)
     c_mid = c_lyte[1:-1]
     T_mid = T_lyte[1:-1]
 
@@ -621,7 +616,7 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
     q_ohmic = 0
 
     if config["elyteModelType"] == "dilute":
-        sigma_l = eps_o_tau * config["sigma_l"]
+        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
     elif config["elyteModelType"] == "SM":
         tp0 = getattr(props_elyte,config["SMset"])()[-2]
 
@@ -629,10 +624,11 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         sigma_l = eps_o_tau[1:-1]*sigma_fs(c_mid, T_mid)
         q_ohmic = q_ohmic + 2*sigma_l*(1-tp0(c_mid, T_mid)) * \
-            np.diff(np.log(c_edges_int))/dx*np.diff(phi_lyte_int)/dx
+            np.diff(np.log(c_edges_int))/dx*dphilytedx
     # this is going to be dra
-    sigma_s = (1-eps_o_tau[1:-1]) * sigma_s
-    q_ohmic = q_ohmic + sigma_s*(np.diff(phi_bulk_int)/dx)**2 + \
-        sigma_l*(np.diff(phi_lyte_int)/dx)**2
+    sigma_s = min_eps_o_tau[1:-1] * sigma_s
+
+    q_ohmic = q_ohmic + sigma_s*dphibulkdx**2 + \
+        sigma_l*dphilytedx**2
     # do we have to extrapolate these
     return q_ohmic
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 74ee3f9f..d1de9f57 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -408,7 +408,7 @@ def DeclareEquations(self):
         # Define average rate of heat generation
         eq = self.CreateEquation("q_rxn_bar")
         eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
-            (-eta - (np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
+            (-eta - self.T_lyte()*(np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
 
         for eq in self.Equations:
             eq.CheckUnitsConsistency = False
diff --git a/mpet/utils.py b/mpet/utils.py
index 192d9d48..738da736 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -85,6 +85,25 @@ def get_asc_vec(var, Nvol, dt=False):
     return out
 
 
+def central_diff(array, Nvol, dx):
+    """Gets central diff for derivatives for use in thermal derivatives (which are split between
+    the individual electrodes)"""
+    varout = {}
+    for sectn in ["a", "s", "c"]:
+        # If we have information within this battery section
+        # If it's an array of dae variable objects
+        if sectn in array:
+            out = get_var_vec(array[sectn], Nvol[sectn])
+            out = np.hstack((2*out[0]-out[1], out, 2*out[-1]-out[-2]))
+            varout[sectn] = (out[2:]-out[:-2])
+
+        else:
+            varout[sectn] = np.zeros(Nvol[sectn])
+    # sum solid + elyte poroisty
+    output = np.hstack((varout["a"], varout["s"], varout["c"]))/(2*dx)
+    return output
+
+
 def get_thermal_vec(Nvol, config):
     """Get a numpy array for a variable spanning the anode, separator, and cathode."""
     varout = {}
@@ -95,10 +114,10 @@ def get_thermal_vec(Nvol, config):
             out = config['rhom'][sectn]*(1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
                 * config['cp'][sectn] + config['rhom']['l'] * \
                 config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
+#            out = config['rhom'][sectn] * config['cp'][sectn]
             varout[sectn] = get_const_vec(out, Nvol[sectn])
         else:
-            out = config['rhom']['l'] * \
-                config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
+            out = config['rhom']['l'] * config['cp']['l']
             varout[sectn] = get_const_vec(out, Nvol[sectn])
     # sum solid + elyte poroisty
     out = np.hstack((varout["a"], varout["s"], varout["c"]))

From d9f5d858ab970522a5ea525f546ae2a3afb25dcf Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 20 Dec 2021 02:48:05 -0500
Subject: [PATCH 28/57] added option for not generating entropic heat
 generation

---
 mpet/config/schemas.py |  3 ++-
 mpet/mod_electrodes.py | 18 +++++++++++++-----
 2 files changed, 15 insertions(+), 6 deletions(-)

diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index 5d70a0fd..93717a37 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -124,7 +124,8 @@ def tobool(value):
                                  Optional('k_h_a', default=0.2): Use(float),
                                  Optional('k_h_s', default=0.2): Use(float),
                                  Optional('h_h', default=500): Use(float),
-                                 Optional('sigma_l', default=500): Use(float)},
+                                 Optional('sigma_l', default=500): Use(float),
+                                 Optional('ent_heat_gen', default=True): Use(tobool)},
           'Electrolyte': {'c0': Use(float),
                           'zp': Use(int),
                           'zm': And(Use(int), lambda x: x < 0),
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index d1de9f57..80b75618 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -169,9 +169,14 @@ def DeclareEquations(self):
 
         # Define average rate of heat generation
         eq = self.CreateEquation("q_rxn_bar")
-        eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
-            (-eta1 - (np.log(c_surf1/(1-c_surf1))+1/self.c_lyte())) \
-            - 0.5 * self.dcbar2dt() * (-eta2 - (np.log(c_surf2/(1-c_surf2))+1/self.c_lyte()))
+        if self.config["ent_heat_gen"]:
+            eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
+                (eta1 + self.T_lyte()*(np.log(c_surf1/(1-c_surf1))+1/self.c_lyte())) \
+                - 0.5 * self.dcbar2dt() * (eta2 + self.T_lyte()
+                                           * (np.log(c_surf2/(1-c_surf2))+1/self.c_lyte()))
+        else:
+            eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * eta1 \
+                - 0.5 * self.dcbar2dt() * eta2
 
         for eq in self.Equations:
             eq.CheckUnitsConsistency = False
@@ -407,8 +412,11 @@ def DeclareEquations(self):
 
         # Define average rate of heat generation
         eq = self.CreateEquation("q_rxn_bar")
-        eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
-            (-eta - self.T_lyte()*(np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
+        if self.config["ent_heat_gen"]:
+            eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
+                (eta + self.T_lyte()*(np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
+        else:
+            eq.Residual = self.q_rxn_bar() - self.dcbardt() * eta
 
         for eq in self.Equations:
             eq.CheckUnitsConsistency = False

From 59b8d2308273c14d44c9340bdb2342ce1d1e5099 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 20 Dec 2021 12:29:53 -0500
Subject: [PATCH 29/57] fixed error in text outputs

---
 mpet/plot/plot_data.py | 17 ++++++++++++-----
 1 file changed, 12 insertions(+), 5 deletions(-)

diff --git a/mpet/plot/plot_data.py b/mpet/plot/plot_data.py
index 5c223ea7..ebb71a26 100644
--- a/mpet/plot/plot_data.py
+++ b/mpet/plot/plot_data.py
@@ -325,18 +325,21 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
         fplot = (True if plot_type[-1] == "f" else False)
         t0ind = (0 if not fplot else -1)
         datax = cellsvec
-        c_sep, p_sep = pfx + 'c_lyte_s', pfx + 'phi_lyte_s'
-        c_anode, p_anode = pfx + 'c_lyte_a', pfx + 'phi_lyte_a'
-        c_cath, p_cath = pfx + 'c_lyte_c', pfx + 'phi_lyte_c'
+        c_sep, p_sep, T_sep = pfx + 'c_lyte_s', pfx + 'phi_lyte_s', pfx + 'T_lyte_s'
+        c_anode, p_anode, T_anode = pfx + 'c_lyte_a', pfx + 'phi_lyte_a', pfx + 'T_lyte_a'
+        c_cath, p_cath, T_cath = pfx + 'c_lyte_c', pfx + 'phi_lyte_c', pfx + 'T_lyte_c'
         datay_c = utils.get_dict_key(data, c_cath, squeeze=False)
         datay_p = utils.get_dict_key(data, p_cath, squeeze=False)
+        datay_T = utils.get_dict_key(data, T_cath, squeeze=False)
         L_c = config['L']["c"] * config['L_ref'] * Lfac
         Ltot = L_c
         if config["have_separator"]:
             datay_s_c = utils.get_dict_key(data, c_sep, squeeze=False)
             datay_s_p = utils.get_dict_key(data, p_sep, squeeze=False)
+            datay_s_T = utils.get_dict_key(data, T_sep, squeeze=False)
             datay_c = np.hstack((datay_s_c, datay_c))
             datay_p = np.hstack((datay_s_p, datay_p))
+            datay_T = np.hstack((datay_s_T, datay_T))
             L_s = config['L']["s"] * config['L_ref'] * Lfac
             Ltot += L_s
         else:
@@ -344,8 +347,10 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
         if "a" in trodes:
             datay_a_c = utils.get_dict_key(data, c_anode, squeeze=False)
             datay_a_p = utils.get_dict_key(data, p_anode, squeeze=False)
+            datay_a_T = utils.get_dict_key(data, T_anode, squeeze=False)
             datay_c = np.hstack((datay_a_c, datay_c))
             datay_p = np.hstack((datay_a_p, datay_p))
+            datay_T = np.hstack((datay_a_T, datay_T))
             L_a = config['L']["a"] * config['L_ref'] * Lfac
             Ltot += L_a
         else:
@@ -361,15 +366,17 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
         elif plot_type in ["elytei", "elyteif", "elytedivi", "elytedivif"]:
             cGP_L = utils.get_dict_key(data, "c_lyteGP_L")
             pGP_L = utils.get_dict_key(data, "phi_lyteGP_L")
+            TGP_L = utils.get_dict_key(data, "T_lyteGP_L")
             cmat = np.hstack((cGP_L.reshape((-1,1)), datay_c, datay_c[:,-1].reshape((-1,1))))
             pmat = np.hstack((pGP_L.reshape((-1,1)), datay_p, datay_p[:,-1].reshape((-1,1))))
+            Tmat = np.hstack((TGP_L.reshape((-1,1)), datay_T, datay_T[:,-1].reshape((-1,1))))
             disc = geom.get_elyte_disc(
-                Nvol, config["L"], config["poros"], config["BruggExp"])
+                Nvol, config["L"], config["poros"], config["BruggExp"], config["k_h"])
             i_edges = np.zeros((numtimes, len(facesvec)))
             for tInd in range(numtimes):
                 # no heat flux at boundary
                 i_edges[tInd, :] = mod_cell.get_lyte_internal_fluxes(
-                    cmat[tInd, :], pmat[tInd, :], disc, config)[1]
+                        cmat[tInd, :], pmat[tInd, :], Tmat[tInd, :], disc, config, Nvol)[1]
             if plot_type in ["elytei", "elyteif"]:
                 ylbl = r'Current density of electrolyte [A/m$^2$]'
                 datax = facesvec

From 849dc476e632cfd1312f36b72dcb618733963016 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 20 Dec 2021 12:57:47 -0500
Subject: [PATCH 30/57] added text output of temperature data

---
 bin/mpetplot.py           |  1 +
 configs/params_system.cfg | 21 +++++++++++++--------
 mpet/mod_cell.py          |  2 +-
 mpet/mod_electrodes.py    |  6 +++---
 mpet/plot/outmat2txt.py   | 10 +++++++++-
 mpet/plot/plot_data.py    |  9 ++++++---
 6 files changed, 33 insertions(+), 16 deletions(-)

diff --git a/bin/mpetplot.py b/bin/mpetplot.py
index a010fd37..9c416eb3 100755
--- a/bin/mpetplot.py
+++ b/bin/mpetplot.py
@@ -36,6 +36,7 @@
     ('cbar_a','average anode solid concentrations (movie)'),
     ('bulkp_c','macroscopic cathode solid phase potential(movie)'),
     ('bulkp_a','macroscopic anode solid phase potential (movie)'),
+    ('temp','temperature of full cell (movie)'),
     ('text','convert the output to plain text (csv)')
 ])
 
diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index da0f4103..26e6f6d5 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -132,21 +132,26 @@ G_stddev_a = 0
 
 [Thermal Parameters]
 # Heat capacity of anode, cathode, electrolyte material in J/(kg*K).
-cp_c = 1000
-cp_a = 1000
-cp_l = 1000
+cp_c = 700
+cp_l = 700
+cp_a = 700
 # Mass density of anode, cathode, and electrolyte materialin kg/m^3.
-rhom_c = 1000
-rhom_a = 1000
-rhom_l = 1000
+rhom_c = 2500
+rhom_l = 1100
+rhom_a = 2500
 # Heat transfer coefficient with the cell separator (W/(m^2*K))
-h_h = 500
+h_h = 2e4
 # Thermal conductivity in battery cell (only used for dilute electrolyte model), (W/(m*K)).
 # For Stefan-Maxwell concentrated electrolyte, input from props_elyte.py
-k_h = 0.2
+k_h_c = 2.1
+k_h_a = 1.7
+k_h_s = 0.16
 # Conductivity in electrolyte solution (only used for dilute electrolyte model), (S/m)
 # For Stefan-Maxwell concentrated electrolyte, input from props_elyte.py
 sigma_l = 500
+# Includes temperature dependence of entropic heat generation if true, does not include
+# if false
+ent_heat_gen = False
 
 [Geometry]
 # Thicknesses, m
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 0115a5c5..0381d17b 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -392,7 +392,7 @@ def DeclareEquations(self):
                 # boundary equation for temperature variables. per volume
                 eqTL.Residual = q_edges[0] + config["h_h"]*(Ttmp[0]-config["T0"])/disc["dxvec"][0]
                 eqTR.Residual = q_edges[-1] + config["h_h"] * \
-                    (Ttmp[-1]-config["T0"])/disc["dxvec"][0]
+                    (Ttmp[-1]-config["T0"])/disc["dxvec"][-1]
             else:
                 eqTL.Residual = Ttmp[0] - Ttmp[1]
                 eqTR.Residual = Ttmp[-1] - Ttmp[-2]
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 80b75618..5faf9470 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -171,9 +171,9 @@ def DeclareEquations(self):
         eq = self.CreateEquation("q_rxn_bar")
         if self.config["ent_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
-                (eta1 + self.T_lyte()*(np.log(c_surf1/(1-c_surf1))+1/self.c_lyte())) \
+                (eta1 + self.T_lyte()*(-np.log(c_surf1/(1-c_surf1))+1/self.c_lyte())) \
                 - 0.5 * self.dcbar2dt() * (eta2 + self.T_lyte()
-                                           * (np.log(c_surf2/(1-c_surf2))+1/self.c_lyte()))
+                                           * (-np.log(c_surf2/(1-c_surf2))+1/self.c_lyte()))
         else:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * eta1 \
                 - 0.5 * self.dcbar2dt() * eta2
@@ -414,7 +414,7 @@ def DeclareEquations(self):
         eq = self.CreateEquation("q_rxn_bar")
         if self.config["ent_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
-                (eta + self.T_lyte()*(np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
+                (eta + self.T_lyte()*(-np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
         else:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * eta
 
diff --git a/mpet/plot/outmat2txt.py b/mpet/plot/outmat2txt.py
index d802466b..f5f9ce77 100644
--- a/mpet/plot/outmat2txt.py
+++ b/mpet/plot/outmat2txt.py
@@ -47,6 +47,7 @@
 elyteiHdr = ("Electrolyte Current Density [A/m^2]\n" + RowsStr + FCStr)
 elytediviHdr = ("Electrolyte Divergence of Current Density [A/m^3]\n"
                 + RowsStr + CCStr)
+tempHdr = ("Temperature [K]\n" + RowsStr + CCStr)
 
 seeDiscStr = "See discData.txt for particle indexing information."
 partStr = "partTrode{l}vol{j}part{i}_"
@@ -76,7 +77,7 @@
 
 
 def main(indir, genData=True, discData=True, elyteData=True,
-         csldData=True, cbarData=True, bulkpData=True):
+         csldData=True, cbarData=True, bulkpData=True, tempData=True):
     config = plot_data.show_data(
         indir, plot_type="params", print_flag=False, save_flag=False,
         data_only=True)
@@ -261,4 +262,11 @@ def get_trode_str(tr):
         np.savetxt(os.path.join(indir, fname), bulkp_cData,
                    delimiter=dlm, header=bulkpHdr)
 
+    if tempData:
+        tempMat = plot_data.show_data(
+            indir, plot_type="temp", print_flag=False,
+            save_flag=False, data_only=True)[1]
+        np.savetxt(os.path.join(indir, "tempData.txt"),
+                   tempMat, delimiter=dlm, header=tempHdr)
+
     return
diff --git a/mpet/plot/plot_data.py b/mpet/plot/plot_data.py
index ebb71a26..a95981c6 100644
--- a/mpet/plot/plot_data.py
+++ b/mpet/plot/plot_data.py
@@ -320,8 +320,8 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
         return fig, ax
 
     # Plot electrolyte concentration or potential
-    elif plot_type in ["elytec", "elytep", "elytecf", "elytepf",
-                       "elytei", "elyteif", "elytedivi", "elytedivif"]:
+    elif plot_type in ["elytec", "elytep", "elytecf", "elytepf", "elytei",
+                       "elyteif", "elytedivi", "elytedivif", "temp"]:
         fplot = (True if plot_type[-1] == "f" else False)
         t0ind = (0 if not fplot else -1)
         datax = cellsvec
@@ -363,6 +363,9 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
         elif plot_type in ["elytep", "elytepf"]:
             ylbl = 'Potential of electrolyte [V]'
             datay = datay_p*(k*Tref/e) - Vstd
+        elif plot_type in ["temp"]:
+            ylbl = 'Temperature [K]'
+            datay = datay_T * constants.T_ref
         elif plot_type in ["elytei", "elyteif", "elytedivi", "elytedivif"]:
             cGP_L = utils.get_dict_key(data, "c_lyteGP_L")
             pGP_L = utils.get_dict_key(data, "phi_lyteGP_L")
@@ -376,7 +379,7 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
             for tInd in range(numtimes):
                 # no heat flux at boundary
                 i_edges[tInd, :] = mod_cell.get_lyte_internal_fluxes(
-                        cmat[tInd, :], pmat[tInd, :], Tmat[tInd, :], disc, config, Nvol)[1]
+                    cmat[tInd, :], pmat[tInd, :], Tmat[tInd, :], disc, config, Nvol)[1]
             if plot_type in ["elytei", "elyteif"]:
                 ylbl = r'Current density of electrolyte [A/m$^2$]'
                 datax = facesvec

From 4c5efc6d8a63053d43a63c00847b6705deb4127f Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 21 Dec 2021 14:48:22 -0500
Subject: [PATCH 31/57] fixed errors in implementation of nonisothermal

---
 mpet/geometry.py       |  2 +-
 mpet/mod_electrodes.py |  4 ++--
 mpet/utils.py          | 37 +++++++++++++++++++++++--------------
 3 files changed, 26 insertions(+), 17 deletions(-)

diff --git a/mpet/geometry.py b/mpet/geometry.py
index 34c35c2b..b46d65ca 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -101,6 +101,6 @@ def get_elyte_disc(Nvol, L, poros, BruggExp, k_h):
 
     # Vector of posority/tortuosity (assuming Bruggeman)
     out["eps_o_tau"] = porosvec_pad/porosvec_pad**(Brugg_pad)
-    out["min_eps_o_tau"] = (1-porosvec_pad)/(1-porosvec_pad)**(Brugg_pad)
+    out["min_eps_o_tau"] = (1-porosvec_pad)**(1-Brugg_pad)
 
     return out
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 5faf9470..02e9d345 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -212,7 +212,7 @@ def sld_dynamics_0D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         eq2 = self.CreateEquation("dc2sdt")
         eq1.Residual = self.c1.dt(0) - self.get_trode_param("delta_L")*Rxn1[0]
         eq2.Residual = self.c2.dt(0) - self.get_trode_param("delta_L")*Rxn2[0]
-        return eta1, eta2, c1_surf[-1], c2_surf[-1]
+        return eta1[-1], eta2[-1], c1_surf[-1], c2_surf[-1]
 
     def sld_dynamics_1D2var(self, c1, c2, muO, act_lyte, ISfuncs, noises):
         N = self.get_trode_param("N")
@@ -439,7 +439,7 @@ def sld_dynamics_0D1var(self, c, muO, act_lyte, ISfuncs, noise):
         eq = self.CreateEquation("dcsdt")
         eq.Residual = self.c.dt(0) - self.get_trode_param("delta_L")*self.Rxn()
 
-        return eta, c_surf[-1]
+        return eta[-1], c_surf[-1]
 
     def sld_dynamics_1D1var(self, c, muO, act_lyte, ISfuncs, noise):
         N = self.get_trode_param("N")
diff --git a/mpet/utils.py b/mpet/utils.py
index 738da736..8a876667 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -91,14 +91,17 @@ def central_diff(array, Nvol, dx):
     varout = {}
     for sectn in ["a", "s", "c"]:
         # If we have information within this battery section
-        # If it's an array of dae variable objects
-        if sectn in array:
-            out = get_var_vec(array[sectn], Nvol[sectn])
-            out = np.hstack((2*out[0]-out[1], out, 2*out[-1]-out[-2]))
-            varout[sectn] = (out[2:]-out[:-2])
-
+        if sectn in ["a", "c"]:
+            if sectn in array.keys():
+                # if it is one of the electrode sections
+                out = get_var_vec(array[sectn], Nvol[sectn])
+                out = np.hstack((2*out[0]-out[1], out, 2*out[-1]-out[-2]))
+                varout[sectn] = (out[2:]-out[:-2])
+            else:
+                varout[sectn] = np.zeros(0)
         else:
-            varout[sectn] = np.zeros(Nvol[sectn])
+            # if anode does not exist
+            varout[sectn] = np.zeros(Nvol[sectn] if sectn in Nvol else 0)
     # sum solid + elyte poroisty
     output = np.hstack((varout["a"], varout["s"], varout["c"]))/(2*dx)
     return output
@@ -110,15 +113,21 @@ def get_thermal_vec(Nvol, config):
     for sectn in ["a", "s", "c"]:
         # If we have information within this battery section
         if sectn in ["a", "c"]:
-            # If it's an array of dae variable objects
-            out = config['rhom'][sectn]*(1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
-                * config['cp'][sectn] + config['rhom']['l'] * \
-                config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
-#            out = config['rhom'][sectn] * config['cp'][sectn]
-            varout[sectn] = get_const_vec(out, Nvol[sectn])
+            if sectn in config["poros"].keys():
+                # If it's an array of dae variable objects
+                out = config['rhom'][sectn]*(1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
+                    * config['cp'][sectn] + config['rhom']['l'] * \
+                    config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
+#                out = config['rhom'][sectn] * config['cp'][sectn]
+                varout[sectn] = get_const_vec(out, Nvol[sectn])
+            else:
+                # if anode does not exist
+                varout[sectn] = np.zeros(0)
         else:
+            # if electrolyte section
             out = config['rhom']['l'] * config['cp']['l']
-            varout[sectn] = get_const_vec(out, Nvol[sectn])
+            varout[sectn] = get_const_vec(out, Nvol[sectn] if sectn in Nvol else 0)
+
     # sum solid + elyte poroisty
     out = np.hstack((varout["a"], varout["s"], varout["c"]))
     return out

From 29b89d26062f0cf46d7741b9e90c5a81a7048154 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 21 Dec 2021 14:51:58 -0500
Subject: [PATCH 32/57] changed T into T0 in test cases and in default configs

---
 configs/params_system_Doyle96-cell1.cfg                       | 2 +-
 configs/params_system_Doyle96-cell2.cfg                       | 2 +-
 configs/params_system_Doyle96-cell3.cfg                       | 2 +-
 configs/params_system_Fuller94.cfg                            | 4 ++--
 configs/params_system_LIONSIMBA.cfg                           | 2 +-
 mpet/utils.py                                                 | 3 ++-
 tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg   | 2 +-
 tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg   | 2 +-
 tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg       | 2 --
 .../benchmark_LIONSIMBA_nonisothermal/params_system.cfg       | 2 --
 tests/ref_outputs/test001/params_system.cfg                   | 2 --
 tests/ref_outputs/test002/params_system.cfg                   | 2 --
 tests/ref_outputs/test003/params_system.cfg                   | 2 --
 tests/ref_outputs/test004/params_system.cfg                   | 2 --
 tests/ref_outputs/test005/params_system.cfg                   | 2 --
 tests/ref_outputs/test006/params_system.cfg                   | 2 --
 tests/ref_outputs/test007/params_system.cfg                   | 2 --
 tests/ref_outputs/test008/params_system.cfg                   | 2 --
 tests/ref_outputs/test009/params_system.cfg                   | 2 --
 tests/ref_outputs/test010/params_system.cfg                   | 2 --
 tests/ref_outputs/test011/params_system.cfg                   | 2 --
 tests/ref_outputs/test012/params_system.cfg                   | 2 --
 tests/ref_outputs/test013/params_system.cfg                   | 2 --
 tests/ref_outputs/test014/params_system.cfg                   | 2 --
 tests/ref_outputs/test015/params_system.cfg                   | 2 --
 tests/ref_outputs/test016/params_system.cfg                   | 2 --
 tests/ref_outputs/test017/params_system.cfg                   | 2 --
 tests/ref_outputs/test018/params_system.cfg                   | 2 --
 tests/ref_outputs/test019/params_system.cfg                   | 2 --
 tests/ref_outputs/test020/params_system.cfg                   | 2 --
 tests/ref_outputs/test021/params_system.cfg                   | 2 --
 tests/ref_outputs/test022/params_system.cfg                   | 2 --
 tests/ref_outputs/test023/params_system.cfg                   | 2 --
 33 files changed, 10 insertions(+), 59 deletions(-)

diff --git a/configs/params_system_Doyle96-cell1.cfg b/configs/params_system_Doyle96-cell1.cfg
index e71b0fdb..9da0d5c0 100644
--- a/configs/params_system_Doyle96-cell1.cfg
+++ b/configs/params_system_Doyle96-cell1.cfg
@@ -20,7 +20,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/configs/params_system_Doyle96-cell2.cfg b/configs/params_system_Doyle96-cell2.cfg
index 0a3663a6..c3ca0dc5 100644
--- a/configs/params_system_Doyle96-cell2.cfg
+++ b/configs/params_system_Doyle96-cell2.cfg
@@ -20,7 +20,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/configs/params_system_Doyle96-cell3.cfg b/configs/params_system_Doyle96-cell3.cfg
index 87ddf684..0662fd84 100644
--- a/configs/params_system_Doyle96-cell3.cfg
+++ b/configs/params_system_Doyle96-cell3.cfg
@@ -20,7 +20,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/configs/params_system_Fuller94.cfg b/configs/params_system_Fuller94.cfg
index 6ba4af50..c886f6ab 100644
--- a/configs/params_system_Fuller94.cfg
+++ b/configs/params_system_Fuller94.cfg
@@ -20,7 +20,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 0
 Rser = 0.
@@ -95,4 +95,4 @@ SMset = LiClO4_PC
 n = 1
 sp = -1
 Dp = 2.2e-10
-Dm = 2.94e-10
\ No newline at end of file
+Dm = 2.94e-10
diff --git a/configs/params_system_LIONSIMBA.cfg b/configs/params_system_LIONSIMBA.cfg
index fa081403..829d9eea 100644
--- a/configs/params_system_LIONSIMBA.cfg
+++ b/configs/params_system_LIONSIMBA.cfg
@@ -31,7 +31,7 @@ tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
 # Temperature, K
-T = 298
+T0 = 298
 # Random seed. Set to true to give a random seed in the simulation
 randomSeed = false
 # Value of the random seed, must be an integer
diff --git a/mpet/utils.py b/mpet/utils.py
index 8a876667..d25ca54b 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -115,7 +115,8 @@ def get_thermal_vec(Nvol, config):
         if sectn in ["a", "c"]:
             if sectn in config["poros"].keys():
                 # If it's an array of dae variable objects
-                out = config['rhom'][sectn]*(1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
+                out = config['rhom'][sectn] * \
+                    (1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
                     * config['cp'][sectn] + config['rhom']['l'] * \
                     config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
 #                out = config['rhom'][sectn] * config['cp'][sectn]
diff --git a/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg b/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg
index 4a892c46..6a01c11b 100644
--- a/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg
+++ b/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg
@@ -13,7 +13,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg b/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg
index 0341e490..d8aaa788 100644
--- a/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg
+++ b/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg
@@ -13,7 +13,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T = 298
+T0 = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
index 8684ef5f..729a9767 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
@@ -75,5 +75,3 @@ n = 1
 sp = -1
 Dp = 7.5e-10
 Dm = 7.5e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
index 76651ed6..2f50b6ad 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
@@ -75,5 +75,3 @@ n = 1
 sp = -1
 Dp = 7.5e-10
 Dm = 7.5e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test001/params_system.cfg b/tests/ref_outputs/test001/params_system.cfg
index 07cf71b0..952cfab0 100644
--- a/tests/ref_outputs/test001/params_system.cfg
+++ b/tests/ref_outputs/test001/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test002/params_system.cfg b/tests/ref_outputs/test002/params_system.cfg
index 07cf71b0..952cfab0 100644
--- a/tests/ref_outputs/test002/params_system.cfg
+++ b/tests/ref_outputs/test002/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test003/params_system.cfg b/tests/ref_outputs/test003/params_system.cfg
index 07cf71b0..952cfab0 100644
--- a/tests/ref_outputs/test003/params_system.cfg
+++ b/tests/ref_outputs/test003/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test004/params_system.cfg b/tests/ref_outputs/test004/params_system.cfg
index 07cf71b0..952cfab0 100644
--- a/tests/ref_outputs/test004/params_system.cfg
+++ b/tests/ref_outputs/test004/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test005/params_system.cfg b/tests/ref_outputs/test005/params_system.cfg
index 958ddf1c..841aa882 100644
--- a/tests/ref_outputs/test005/params_system.cfg
+++ b/tests/ref_outputs/test005/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test006/params_system.cfg b/tests/ref_outputs/test006/params_system.cfg
index c4cacd71..4959ca13 100644
--- a/tests/ref_outputs/test006/params_system.cfg
+++ b/tests/ref_outputs/test006/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test007/params_system.cfg b/tests/ref_outputs/test007/params_system.cfg
index 0e10e056..b99b0c53 100644
--- a/tests/ref_outputs/test007/params_system.cfg
+++ b/tests/ref_outputs/test007/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test008/params_system.cfg b/tests/ref_outputs/test008/params_system.cfg
index ec8ee847..2174e9c8 100644
--- a/tests/ref_outputs/test008/params_system.cfg
+++ b/tests/ref_outputs/test008/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test009/params_system.cfg b/tests/ref_outputs/test009/params_system.cfg
index 07cf71b0..952cfab0 100644
--- a/tests/ref_outputs/test009/params_system.cfg
+++ b/tests/ref_outputs/test009/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test010/params_system.cfg b/tests/ref_outputs/test010/params_system.cfg
index a151988e..93c7430a 100644
--- a/tests/ref_outputs/test010/params_system.cfg
+++ b/tests/ref_outputs/test010/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test011/params_system.cfg b/tests/ref_outputs/test011/params_system.cfg
index de7dc3a2..02a7be97 100644
--- a/tests/ref_outputs/test011/params_system.cfg
+++ b/tests/ref_outputs/test011/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test012/params_system.cfg b/tests/ref_outputs/test012/params_system.cfg
index 9f34c385..0a6f92f3 100644
--- a/tests/ref_outputs/test012/params_system.cfg
+++ b/tests/ref_outputs/test012/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test013/params_system.cfg b/tests/ref_outputs/test013/params_system.cfg
index 0fe12bff..a031e3f5 100644
--- a/tests/ref_outputs/test013/params_system.cfg
+++ b/tests/ref_outputs/test013/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test014/params_system.cfg b/tests/ref_outputs/test014/params_system.cfg
index 7a01acb5..5d9e24e5 100644
--- a/tests/ref_outputs/test014/params_system.cfg
+++ b/tests/ref_outputs/test014/params_system.cfg
@@ -73,5 +73,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test015/params_system.cfg b/tests/ref_outputs/test015/params_system.cfg
index 356531ea..45c2f8d2 100644
--- a/tests/ref_outputs/test015/params_system.cfg
+++ b/tests/ref_outputs/test015/params_system.cfg
@@ -73,5 +73,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test016/params_system.cfg b/tests/ref_outputs/test016/params_system.cfg
index 2873bb15..23511592 100644
--- a/tests/ref_outputs/test016/params_system.cfg
+++ b/tests/ref_outputs/test016/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test017/params_system.cfg b/tests/ref_outputs/test017/params_system.cfg
index 5d3844b1..22ddb1ec 100644
--- a/tests/ref_outputs/test017/params_system.cfg
+++ b/tests/ref_outputs/test017/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test018/params_system.cfg b/tests/ref_outputs/test018/params_system.cfg
index 70bd1834..7c54f9a9 100644
--- a/tests/ref_outputs/test018/params_system.cfg
+++ b/tests/ref_outputs/test018/params_system.cfg
@@ -73,5 +73,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test019/params_system.cfg b/tests/ref_outputs/test019/params_system.cfg
index bdf8f355..7befd117 100644
--- a/tests/ref_outputs/test019/params_system.cfg
+++ b/tests/ref_outputs/test019/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test020/params_system.cfg b/tests/ref_outputs/test020/params_system.cfg
index efb0b6eb..cea407a1 100644
--- a/tests/ref_outputs/test020/params_system.cfg
+++ b/tests/ref_outputs/test020/params_system.cfg
@@ -77,5 +77,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test021/params_system.cfg b/tests/ref_outputs/test021/params_system.cfg
index 162de138..6626de71 100644
--- a/tests/ref_outputs/test021/params_system.cfg
+++ b/tests/ref_outputs/test021/params_system.cfg
@@ -77,5 +77,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test022/params_system.cfg b/tests/ref_outputs/test022/params_system.cfg
index ca37a96f..cd17644c 100644
--- a/tests/ref_outputs/test022/params_system.cfg
+++ b/tests/ref_outputs/test022/params_system.cfg
@@ -78,5 +78,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10
diff --git a/tests/ref_outputs/test023/params_system.cfg b/tests/ref_outputs/test023/params_system.cfg
index 0fe12bff..a031e3f5 100644
--- a/tests/ref_outputs/test023/params_system.cfg
+++ b/tests/ref_outputs/test023/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 1000
-cp = 10

From e5e0ad62bcba02f971d957ff4982928f7434259a Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Fri, 31 Dec 2021 15:29:34 -0500
Subject: [PATCH 33/57] fixed error in analytical test case configuration

---
 tests/baseConfigs/params_system.cfg | 2 --
 1 file changed, 2 deletions(-)

diff --git a/tests/baseConfigs/params_system.cfg b/tests/baseConfigs/params_system.cfg
index 09f9ab75..f4c69db8 100644
--- a/tests/baseConfigs/params_system.cfg
+++ b/tests/baseConfigs/params_system.cfg
@@ -76,5 +76,3 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
-k_h = 10000
-cp = 10

From 8d1e4e7859fe296a34dd5bf4e921ba2869118cfa Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Sat, 1 Jan 2022 03:51:39 -0500
Subject: [PATCH 34/57] added temperature dependence to MHC function

---
 mpet/electrode/reactions.py | 33 ++++++++++++++-------------------
 1 file changed, 14 insertions(+), 19 deletions(-)

diff --git a/mpet/electrode/reactions.py b/mpet/electrode/reactions.py
index 04e73d2c..0871293f 100644
--- a/mpet/electrode/reactions.py
+++ b/mpet/electrode/reactions.py
@@ -1,6 +1,5 @@
 import daetools.pyDAE as dae
 import numpy as np
-import scipy.special as spcl
 
 eps = -1e-12
 
@@ -72,23 +71,19 @@ def Marcus(eta, c_sld, c_lyte, k0, E_A, T, act_R=None,
     return Rate
 
 
-def MHC_kfunc(eta, lmbda):
-    a = 1. + np.sqrt(lmbda)
-    if isinstance(eta, dae.pyCore.adouble):
-        ERF = dae.Erf
-    else:
-        ERF = spcl.erf
+def MHC_kfunc(eta, lmbda, T):
+    a = 1. + np.sqrt(lmbda/T)
     # evaluate with eta for oxidation, -eta for reduction
-    return (np.sqrt(np.pi*lmbda) / (1 + np.exp(-eta))
-            * (1. - ERF((lmbda - np.sqrt(a + eta**2))
-               / (2*np.sqrt(lmbda)))))
+    return (np.sqrt(np.pi*lmbda/T) / (1 + np.exp(-eta/T))
+            * (1. - dae.Erf((lmbda/T - np.sqrt(a + (eta/T)**2))
+               / (2*np.sqrt(lmbda/T)))))
 
 
 def MHC(eta, c_sld, c_lyte, k0, E_A, T, act_R=None,
         act_lyte=None, lmbda=None, alpha=None):
     # See Zeng, Smith, Bai, Bazant 2014
     # Convert to "MHC overpotential"
-    k0 = k0/MHC_kfunc(0., lmbda)
+    k0 = k0/MHC_kfunc(0., lmbda, T)
     eta_f = eta + T*np.log(c_lyte/c_sld)
     gamma_ts = 1./(1. - c_sld)
     alpha = 0.5
@@ -96,12 +91,12 @@ def MHC(eta, c_sld, c_lyte, k0, E_A, T, act_R=None,
     if isinstance(eta, np.ndarray):
         Rate = np.empty(len(eta), dtype=object)
         for i, etaval in enumerate(eta):
-            krd = k0*MHC_kfunc(-eta_f[i], lmbda)
-            kox = k0*MHC_kfunc(eta_f[i], lmbda)
+            krd = k0*MHC_kfunc(-eta_f[i], lmbda, T)
+            kox = k0*MHC_kfunc(eta_f[i], lmbda, T)
             Rate[i] = ecd_extras[i]*(krd*c_lyte - kox*c_sld[i])
     else:
-        krd = k0*MHC_kfunc(-eta_f, lmbda)
-        kox = k0*MHC_kfunc(eta_f, lmbda)
+        krd = k0*MHC_kfunc(-eta_f, lmbda, T)
+        kox = k0*MHC_kfunc(eta_f, lmbda, T)
         Rate = np.exp(-E_A/T + E_A/1) * ecd_extras*(krd*c_lyte - kox*c_sld)
     return Rate
 
@@ -114,11 +109,11 @@ def CIET(eta, c_sld, c_lyte, k0, E_A, T, act_R=None,
     if isinstance(eta, np.ndarray):
         Rate = np.empty(len(eta), dtype=object)
         for i, etaval in enumerate(eta):
-            krd = k0*MHC_kfunc(-eta_f[i], lmbda)
-            kox = k0*MHC_kfunc(eta_f[i], lmbda)
+            krd = k0*MHC_kfunc(-eta_f[i], lmbda, T)
+            kox = k0*MHC_kfunc(eta_f[i], lmbda, T)
             Rate[i] = ecd_extras[i]*(krd*c_lyte - kox*c_sld[i])
     else:
-        krd = k0*MHC_kfunc(-eta_f, lmbda)
-        kox = k0*MHC_kfunc(eta_f, lmbda)
+        krd = k0*MHC_kfunc(-eta_f, lmbda, T)
+        kox = k0*MHC_kfunc(eta_f, lmbda, T)
         Rate = np.exp(-E_A/T + E_A/1) * ecd_extras*(krd*c_lyte - kox*c_sld)
     return Rate

From 6a50f96fb943b4b428eaee70da7b3d97415ce1be Mon Sep 17 00:00:00 2001
From: lightningclaw001 <dezhuang@mit.edu>
Date: Sat, 5 Mar 2022 16:10:22 -0500
Subject: [PATCH 35/57] Update mod_electrodes.py

---
 mpet/mod_electrodes.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 4d9735c3..2f00b7ad 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -172,9 +172,9 @@ def DeclareEquations(self):
         eq = self.CreateEquation("q_rxn_bar")
         if self.config["ent_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
-                (eta1 + self.T_lyte()*(-np.log(c_surf1/(1-c_surf1))+1/self.c_lyte())) \
+                (eta1 + self.T_lyte()*(np.log(c_surf1/(1-c_surf1))-1/self.c_lyte())) \
                 - 0.5 * self.dcbar2dt() * (eta2 + self.T_lyte()
-                                           * (-np.log(c_surf2/(1-c_surf2))+1/self.c_lyte()))
+                                           * (np.log(c_surf2/(1-c_surf2))-1/self.c_lyte()))
         else:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * eta1 \
                 - 0.5 * self.dcbar2dt() * eta2
@@ -418,7 +418,7 @@ def DeclareEquations(self):
         eq = self.CreateEquation("q_rxn_bar")
         if self.config["ent_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
-                (eta + self.T_lyte()*(-np.log(c_surf/(1-c_surf))+1/self.c_lyte()))
+                (eta + self.T_lyte()*(np.log(c_surf/(1-c_surf))-1/self.c_lyte()))
         else:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * eta
 

From 9cd2a5c2662fed259a284010952facf3508eca56 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 8 Mar 2022 23:22:56 -0500
Subject: [PATCH 36/57] fixed errors in implementing nonisothermal effects

---
 mpet/mod_cell.py       | 10 +++++-----
 mpet/mod_electrodes.py |  6 +++---
 mpet/utils.py          | 12 ++++++++++--
 3 files changed, 18 insertions(+), 10 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index a26f8c06..87d08882 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -389,9 +389,9 @@ def DeclareEquations(self):
                 eqP.Residual = phitmp[0] - phitmp[1]
             if config['nonisothermal']:
                 # boundary equation for temperature variables. per volume
-                eqTL.Residual = q_edges[0] + config["h_h"]*(Ttmp[0]-config["T0"])/disc["dxvec"][0]
+                eqTL.Residual = q_edges[0] + config["h_h"]*(Ttmp[0]-config["T0"])
                 eqTR.Residual = q_edges[-1] + config["h_h"] * \
-                    (Ttmp[-1]-config["T0"])/disc["dxvec"][-1]
+                    (Ttmp[-1]-config["T0"])
             else:
                 eqTL.Residual = Ttmp[0] - Ttmp[1]
                 eqTR.Residual = Ttmp[-1] - Ttmp[-2]
@@ -609,7 +609,7 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
     sigma_s = utils.get_asc_vec(config["sigma_s"], Nvol)
     c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
     dphilytedx = utils.central_diff(phi_lyte, Nvol, dx)
-    dphibulkdx = utils.central_diff(phi_bulk, Nvol, dx)
+    dphibulkdx = utils.central_diff(phi_bulk, Nvol, dx, False)
     c_mid = c_lyte[1:-1]
     T_mid = T_lyte[1:-1]
 
@@ -624,8 +624,8 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
         sigma_fs, thermFac, tp0 = elyte_function()[1:-1]
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         sigma_l = eps_o_tau[1:-1]*sigma_fs(c_mid, T_mid)
-        q_ohmic = q_ohmic + 2*sigma_l*(1-tp0(c_mid, T_mid)) * \
-            np.diff(np.log(c_edges_int))/dx*dphilytedx
+        q_ohmic = q_ohmic + 2*sigma_l*(1-tp0(c_mid, T_mid))*T_mid \
+            *np.diff(np.log(c_edges_int))/dx*dphilytedx
     # this is going to be dra
     sigma_s = min_eps_o_tau[1:-1] * sigma_s
 
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index 2f00b7ad..aaf44e6b 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -172,8 +172,8 @@ def DeclareEquations(self):
         eq = self.CreateEquation("q_rxn_bar")
         if self.config["ent_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
-                (eta1 + self.T_lyte()*(np.log(c_surf1/(1-c_surf1))-1/self.c_lyte())) \
-                - 0.5 * self.dcbar2dt() * (eta2 + self.T_lyte()
+                (eta1 - self.T_lyte()*(np.log(c_surf1/(1-c_surf1))-1/self.c_lyte())) \
+                - 0.5 * self.dcbar2dt() * (eta2 - self.T_lyte()
                                            * (np.log(c_surf2/(1-c_surf2))-1/self.c_lyte()))
         else:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * eta1 \
@@ -418,7 +418,7 @@ def DeclareEquations(self):
         eq = self.CreateEquation("q_rxn_bar")
         if self.config["ent_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
-                (eta + self.T_lyte()*(np.log(c_surf/(1-c_surf))-1/self.c_lyte()))
+                (eta - self.T_lyte()*(np.log(c_surf/(1-c_surf))-1/self.c_lyte()))
         else:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * eta
 
diff --git a/mpet/utils.py b/mpet/utils.py
index 6c4e9d40..595ed3a9 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -87,7 +87,7 @@ def get_asc_vec(var, Nvol, dt=False):
     return out
 
 
-def central_diff(array, Nvol, dx):
+def central_diff(array, Nvol, dx, with_separator = True):
     """Gets central diff for derivatives for use in thermal derivatives (which are split between
     the individual electrodes)"""
     varout = {}
@@ -103,7 +103,15 @@ def central_diff(array, Nvol, dx):
                 varout[sectn] = np.zeros(0)
         else:
             # if anode does not exist
-            varout[sectn] = np.zeros(Nvol[sectn] if sectn in Nvol else 0)
+            if sectn in Nvol:
+                if with_separator:
+                    out = get_var_vec(array[sectn], Nvol[sectn])
+                    out = np.hstack((2*out[0]-out[1], out, 2*out[-1]-out[-2]))
+                    varout[sectn] = (out[2:]-out[:-2])
+                else:
+                    varout[sectn] = np.zeros(Nvol[sectn])
+            else:
+                varout[sectn] = np.zeros(0)
     # sum solid + elyte poroisty
     output = np.hstack((varout["a"], varout["s"], varout["c"]))/(2*dx)
     return output

From e18da4c15f8125e5f2101e2362b9b43381e36376 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 9 Mar 2022 12:20:13 -0500
Subject: [PATCH 37/57] fixed discretization of electrodes between meshes

---
 mpet/geometry.py |  1 +
 mpet/mod_cell.py |  6 +++---
 mpet/utils.py    | 30 +++++++++++++++++++++---------
 3 files changed, 25 insertions(+), 12 deletions(-)

diff --git a/mpet/geometry.py b/mpet/geometry.py
index b46d65ca..8483a162 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -87,6 +87,7 @@ def get_elyte_disc(Nvol, L, poros, BruggExp, k_h):
     dxtmp = np.hstack((out["dxvec"][0], out["dxvec"], out["dxvec"][-1]))
     out["dx"] = dxtmp
     out["dxd1"] = utils.mean_linear(dxtmp)
+    out["dxd2"] = utils.mean_linear(out["dxd1"]) # for thermal finite differences
 
     # The porosity vector
     out["porosvec"] = utils.get_asc_vec(poros, Nvol)
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 87d08882..3fc86dfa 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -603,13 +603,13 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
 def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
     eps_o_tau = disc["eps_o_tau"]
     min_eps_o_tau = disc["min_eps_o_tau"]
-    dx = disc["dxvec"]
+    dx = disc["dxd2"]
 
     wt = utils.pad_vec(disc["dxvec"])
     sigma_s = utils.get_asc_vec(config["sigma_s"], Nvol)
     c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
-    dphilytedx = utils.central_diff(phi_lyte, Nvol, dx)
-    dphibulkdx = utils.central_diff(phi_bulk, Nvol, dx, False)
+    dphilytedx = utils.central_diff_lyte(phi_lyte, Nvol, dx)
+    dphibulkdx = utils.central_diff_bulk(phi_bulk, Nvol, dx)
     c_mid = c_lyte[1:-1]
     T_mid = T_lyte[1:-1]
 
diff --git a/mpet/utils.py b/mpet/utils.py
index 595ed3a9..17f19655 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -87,11 +87,11 @@ def get_asc_vec(var, Nvol, dt=False):
     return out
 
 
-def central_diff(array, Nvol, dx, with_separator = True):
+def central_diff_bulk(array, Nvol, dx):
     """Gets central diff for derivatives for use in thermal derivatives (which are split between
-    the individual electrodes)"""
+    the individual electrodes) for bulk"""
     varout = {}
-    for sectn in ["a", "s", "c"]:
+    for sectn in ["a", "c", "s"]:
         # If we have information within this battery section
         if sectn in ["a", "c"]:
             if sectn in array.keys():
@@ -104,12 +104,7 @@ def central_diff(array, Nvol, dx, with_separator = True):
         else:
             # if anode does not exist
             if sectn in Nvol:
-                if with_separator:
-                    out = get_var_vec(array[sectn], Nvol[sectn])
-                    out = np.hstack((2*out[0]-out[1], out, 2*out[-1]-out[-2]))
-                    varout[sectn] = (out[2:]-out[:-2])
-                else:
-                    varout[sectn] = np.zeros(Nvol[sectn])
+                varout[sectn] = np.zeros(Nvol[sectn])
             else:
                 varout[sectn] = np.zeros(0)
     # sum solid + elyte poroisty
@@ -117,6 +112,23 @@ def central_diff(array, Nvol, dx, with_separator = True):
     return output
 
 
+def central_diff_lyte(array, Nvol, dx):
+    """Gets central diff for derivatives for use in thermal derivatives (which are split between
+    the individual electrodes) for electrolyte"""
+    out = np.zeros(0)
+    for sectn in ["a", "s", "c"]:
+        # If we have information within this battery section
+        if sectn in array.keys():
+            # if it is one of the electrode sections
+            out = np.append(out, get_var_vec(array[sectn], Nvol[sectn]))
+        else:
+            out = np.append(out, np.zeros(0))
+    # now we have stacked everything
+    out = np.hstack((2*out[0]-out[1], out, 2*out[-1]-out[-2]))
+    output = (out[2:]-out[:-2])/(2*dx)
+    return output
+
+
 def get_thermal_vec(Nvol, config):
     """Get a numpy array for a variable spanning the anode, separator, and cathode."""
     varout = {}

From 61956aca49e8ac2468a5e4bcdd8121817db10352 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Thu, 10 Mar 2022 17:49:00 -0500
Subject: [PATCH 38/57] modified boundary conditions

---
 mpet/geometry.py |  2 +-
 mpet/mod_cell.py | 16 +++++++---------
 2 files changed, 8 insertions(+), 10 deletions(-)

diff --git a/mpet/geometry.py b/mpet/geometry.py
index 8483a162..91d91603 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -87,7 +87,7 @@ def get_elyte_disc(Nvol, L, poros, BruggExp, k_h):
     dxtmp = np.hstack((out["dxvec"][0], out["dxvec"], out["dxvec"][-1]))
     out["dx"] = dxtmp
     out["dxd1"] = utils.mean_linear(dxtmp)
-    out["dxd2"] = utils.mean_linear(out["dxd1"]) # for thermal finite differences
+    out["dxd2"] = utils.mean_linear(out["dxd1"])  # for thermal finite differences
 
     # The porosity vector
     out["porosvec"] = utils.get_asc_vec(poros, Nvol)
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 3fc86dfa..e42ecfbf 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -387,14 +387,9 @@ def DeclareEquations(self):
             else:
                 eqC.Residual = ctmp[0] - ctmp[1]
                 eqP.Residual = phitmp[0] - phitmp[1]
-            if config['nonisothermal']:
-                # boundary equation for temperature variables. per volume
-                eqTL.Residual = q_edges[0] + config["h_h"]*(Ttmp[0]-config["T0"])
-                eqTR.Residual = q_edges[-1] + config["h_h"] * \
-                    (Ttmp[-1]-config["T0"])
-            else:
-                eqTL.Residual = Ttmp[0] - Ttmp[1]
-                eqTR.Residual = Ttmp[-1] - Ttmp[-2]
+            # boundary equation for temperature variables. per volume
+            eqTL.Residual = Ttmp[0] - config["T0"]
+            eqTR.Residual = Ttmp[-1] - config["T0"]
 
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
@@ -597,6 +592,9 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
         Nm_edges_int = num*(-D_edges*np.diff(c_lyte)/dxd1
                             + (1./(num*zm)*(1-tp0(c_edges_int, T_edges_int))*i_edges_int))
     q_edges_int = -k_h*np.diff(T_lyte)/dxd1
+    # replace boundary conditions since they are ghost points with convective BCs
+    q_edges_int[0] = config["h_h"]*(1 - T_lyte[1])
+    q_edges_int[-1] = config["h_h"]*(T_lyte[-2] - 1)
     return Nm_edges_int, i_edges_int, q_edges_int
 
 
@@ -625,7 +623,7 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         sigma_l = eps_o_tau[1:-1]*sigma_fs(c_mid, T_mid)
         q_ohmic = q_ohmic + 2*sigma_l*(1-tp0(c_mid, T_mid))*T_mid \
-            *np.diff(np.log(c_edges_int))/dx*dphilytedx
+            * np.diff(np.log(c_edges_int))/dx*dphilytedx
     # this is going to be dra
     sigma_s = min_eps_o_tau[1:-1] * sigma_s
 

From ad7fe99585ec925fcde593c70b949b0b9f5ebd28 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 15 Mar 2022 14:26:27 -0400
Subject: [PATCH 39/57] changed cp and rho properties to electrode instead of
 material properties

---
 mpet/config/configuration.py | 11 ++++++-----
 mpet/config/constants.py     |  4 ++--
 mpet/config/schemas.py       |  4 ++--
 mpet/utils.py                | 21 ++++++---------------
 4 files changed, 16 insertions(+), 24 deletions(-)

diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index 933ee151..50b0c451 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -506,6 +506,9 @@ def _scale_electrode_parameters(self):
             self['beta'][trode] = self[trode, 'csmax'] / constants.c_ref
             self['sigma_s'][trode] = self['sigma_s'][trode] / self['sigma_s_ref']
             self['k_h'][trode] = self['k_h'][trode] / self['k_h_ref']
+            self['cp'][trode] = self['cp'][trode] / \
+                (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
+            self['rhom'][trode] = self['rhom'][trode] / self['rho_ref']
 
             self[trode, 'lambda'] = self[trode, 'lambda'] / kT
             self[trode, 'B'] = self[trode, 'B'] / (kT * constants.N_A * self[trode, 'cs_ref'])
@@ -514,15 +517,13 @@ def _scale_electrode_parameters(self):
                 if value is not None:
                     self[trode, param] = value / kT
 
-        for mat in self['materials']:
-            self['cp'][mat] = self['cp'][mat] / \
-                (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
-            self['rhom'][mat] = self['rhom'][mat] / self['rho_ref']
-
         # scalings on separator
         if self['have_separator']:
             self['L']['s'] /= self['L_ref']
             self['k_h']['s'] = self['k_h']['s'] / self['k_h_ref']
+            self['cp']['s'] = self['cp']['s'] / \
+                (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
+            self['rhom']['s'] = self['rhom']['s'] / self['rho_ref']
 
     def _scale_macroscopic_parameters(self, Vref):
         """
diff --git a/mpet/config/constants.py b/mpet/config/constants.py
index 458d92e9..d89c6ee6 100644
--- a/mpet/config/constants.py
+++ b/mpet/config/constants.py
@@ -22,9 +22,9 @@
                     'simPartCond', 'G_mean', 'G_stddev', 'L', 'P_L', 'poros', 'BruggExp',
                     'specified_psd', 'rhom', 'cp', 'k_h']
 #: subset of ``PARAMS_PER_TRODE``` that is defined for the separator as well
-PARAMS_SEPARATOR = ['Nvol', 'L', 'poros', 'BruggExp', 'k_h']
+PARAMS_SEPARATOR = ['Nvol', 'L', 'poros', 'BruggExp', 'k_h', 'cp', 'rhom']
 # PARAMETERS THAT ARE NEEDED IN A THERMAL MODEL FOR ELECTROLYTE PROPERTIES
-PARAMS_ELYTE = ['cp', 'sigma', 'rhom']
+PARAMS_ELYTE = ['sigma']
 #: parameters that are defined for each particle, and their type
 PARAMS_PARTICLE = {'N': int, 'kappa': float, 'beta_s': float, 'D': float, 'k0': float,
                    'Rfilm': float, 'delta_L': float, 'Omega_a': float, 'E_D': float,
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index 07dae437..e003d28b 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -116,10 +116,10 @@ def tobool(value):
                        'BruggExp_s': Use(float)},
           'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
                                  Optional('cp_a', default=1e8): Use(float),
-                                 Optional('cp_l', default=1e8): Use(float),
+                                 Optional('cp_s', default=1e8): Use(float),
                                  Optional('rhom_c', default=0.2): Use(float),
                                  Optional('rhom_a', default=0.2): Use(float),
-                                 Optional('rhom_l', default=0.2): Use(float),
+                                 Optional('rhom_s', default=0.2): Use(float),
                                  Optional('k_h_c', default=0.2): Use(float),
                                  Optional('k_h_a', default=0.2): Use(float),
                                  Optional('k_h_s', default=0.2): Use(float),
diff --git a/mpet/utils.py b/mpet/utils.py
index 17f19655..a5af1b8a 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -134,22 +134,13 @@ def get_thermal_vec(Nvol, config):
     varout = {}
     for sectn in ["a", "s", "c"]:
         # If we have information within this battery section
-        if sectn in ["a", "c"]:
-            if sectn in config["poros"].keys():
-                # If it's an array of dae variable objects
-                out = config['rhom'][sectn] * \
-                    (1-config["poros"][sectn])**(1-config["BruggExp"][sectn]) \
-                    * config['cp'][sectn] + config['rhom']['l'] * \
-                    config["poros"][sectn]**config["BruggExp"][sectn]*config['cp']['l']
-#                out = config['rhom'][sectn] * config['cp'][sectn]
-                varout[sectn] = get_const_vec(out, Nvol[sectn])
-            else:
-                # if anode does not exist
-                varout[sectn] = np.zeros(0)
+        if sectn in Nvol:
+            # If it's an array of dae variable objects
+            out = config['rhom'][sectn] * config['cp'][sectn]
+            varout[sectn] = get_const_vec(out, Nvol[sectn])
         else:
-            # if electrolyte section
-            out = config['rhom']['l'] * config['cp']['l']
-            varout[sectn] = get_const_vec(out, Nvol[sectn] if sectn in Nvol else 0)
+            # if anode does not exist
+            varout[sectn] = np.zeros(0)
 
     # sum solid + elyte poroisty
     out = np.hstack((varout["a"], varout["s"], varout["c"]))

From 80c506948514c6579926147950595264ec3bb181 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 15 Mar 2022 14:35:55 -0400
Subject: [PATCH 40/57] added test case for heat generation

---
 mpet/mod_electrodes.py                        |   4 +-
 .../params_a.cfg                              |  29 ++++
 .../params_c.cfg                              |  29 ++++
 .../params_system.cfg                         |  91 ++++++++++++
 .../sim_output/commit.diff                    |   1 +
 .../sim_output/daetools_config_options.txt    | 137 ++++++++++++++++++
 .../sim_output/input_dict_anode.p             | Bin 0 -> 2086 bytes
 .../sim_output/input_dict_cathode.p           | Bin 0 -> 2088 bytes
 .../sim_output/input_dict_derived_values.p    | Bin 0 -> 691 bytes
 .../sim_output/input_dict_system.p            | Bin 0 -> 3798 bytes
 .../sim_output/output_data                    |   0
 .../sim_output/output_data.mat                | Bin 0 -> 106304 bytes
 .../sim_output/run_info.txt                   |  17 +++
 13 files changed, 306 insertions(+), 2 deletions(-)
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_a.cfg
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_c.cfg
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
 create mode 100644 tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt

diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index aaf44e6b..4efac8c6 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -552,9 +552,9 @@ def calc_flux_diffn(c, D, Dfunc, E_D, Flux_bc, dr, T, noise):
     Flux_vec[-1] = Flux_bc
     c_edges = utils.mean_linear(c)
     if noise is None:
-        Flux_vec[1:N] = -D * Dfunc(c_edges) * np.exp(-E_D/T + E_D/1) * np.diff(c)/dr
+        Flux_vec[1:N] = -D/T * Dfunc(c_edges) * np.exp(-E_D/T + E_D/1) * np.diff(c)/dr
     else:
-        Flux_vec[1:N] = -D * Dfunc(c_edges) * np.exp(-E_D/T + E_D/1) * \
+        Flux_vec[1:N] = -D/T * Dfunc(c_edges) * np.exp(-E_D/T + E_D/1) * \
             np.diff(c + noise(dae.Time().Value))/dr
     return Flux_vec
 
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_a.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_a.cfg
new file mode 100644
index 00000000..5abf4b51
--- /dev/null
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_a.cfg
@@ -0,0 +1,29 @@
+[Particles]
+type = CHR
+discretization = 2.e-7
+shape = sphere
+thickness = 20e-9
+
+[Material]
+muRfunc = LiC6_LIONSIMBA
+logPad = false
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+kappa = 4.0e-7
+B = 0.0
+rho_s = 1.839e28
+D = 3.9e-14
+Dfunc = constant
+E_D = 5000
+dgammadc = 0e-30
+cwet = 0.98
+
+[Reactions]
+rxnType = BV_mod01
+k0 = 4.690
+E_A = 5000
+alpha = 0.5
+lambda = 6.26e-20
+Rfilm = 0e-0
+
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_c.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_c.cfg
new file mode 100644
index 00000000..23515551
--- /dev/null
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_c.cfg
@@ -0,0 +1,29 @@
+[Particles]
+type = CHR
+discretization = 2.e-7
+shape = sphere
+thickness = 20e-9
+
+[Material]
+muRfunc = LiCoO2_LIONSIMBA
+logPad = false
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+kappa = 5.0148e-10
+B = 0.1916e9
+rho_s = 3.1036e28
+D = 1e-14
+Dfunc = constant
+E_D = 5000
+dgammadc = 0e-30
+cwet = 0.98
+
+[Reactions]
+rxnType = BV_mod01
+k0 = 3.671
+E_A = 5000
+alpha = 0.5
+lambda = 6.26e-20
+Rfilm = 0e-0
+
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
new file mode 100644
index 00000000..34d0c5bc
--- /dev/null
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
@@ -0,0 +1,91 @@
+[Sim Params]
+profileType = CC
+Crate = 1
+1C_current_density = 30
+Vmax = 5
+Vmin = 2.5
+Vset = 0.12
+segments = [
+	(0.3, 0.4),
+	(-0.5, 0.1),
+	]
+prevDir = false
+tend = 1.2e3
+tsteps = 25
+relTol = 1e-6
+absTol = 1e-6
+T0 = 323
+randomSeed = false
+seed = 0
+Rser = 0.
+Nvol_c = 10
+Nvol_s = 10
+Nvol_a = 10
+Npart_c = 1
+Npart_a = 1
+
+[Electrodes]
+cathode = params_c.cfg
+anode = params_a.cfg
+k0_foil = 1e0
+Rfilm_foil = 0e-0
+
+[Particles]
+mean_c = 2e-6
+stddev_c = 0
+mean_a = 2e-6
+stddev_a = 0
+cs0_c = 0.4995
+cs0_a = 0.8551
+
+[Conductivity]
+simBulkCond_c = true
+simBulkCond_a = true
+sigma_s_c = 412.43
+sigma_s_a = 685.77
+simPartCond_c = false
+simPartCond_a = false
+G_mean_c = 1e-14
+G_stddev_c = 0
+G_mean_a = 1e-14
+G_stddev_a = 0
+
+[Geometry]
+L_c = 8e-5
+L_a = 8.8e-5
+L_s = 2.5e-5
+P_L_c = 0.9593
+P_L_a = 0.9367
+poros_c = 0.385
+poros_a = 0.485
+poros_s = 0.724
+BruggExp_c = -3
+BruggExp_a = -3
+BruggExp_s = -3
+
+[Thermal Parameters]
+cp_c = 700
+cp_s = 700
+cp_a = 700
+rhom_c = 2500
+rhom_s = 1100
+rhom_a = 2500
+h_h = 10
+k_h_c = 2.1
+k_h_a = 1.7
+k_h_s = 0.16
+sigma_l = 500
+ent_heat_gen = False
+
+[Electrolyte]
+c0 = 1000
+zp = 1
+zm = -1
+nup = 1
+num = 1
+elyteModelType = SM
+SMset = LIONSIMBA_nonisothermal
+n = 1
+sp = -1
+Dp = 7.5e-10
+Dm = 7.5e-10
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
new file mode 100644
index 00000000..8b137891
--- /dev/null
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
@@ -0,0 +1 @@
+
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
new file mode 100644
index 00000000..5b8dc25f
--- /dev/null
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
@@ -0,0 +1,137 @@
+{
+    "daetools": {
+        "core": {
+            "checkForInfiniteNumbers": "false",
+            "eventTolerance": "1E-7",
+            "logIndent": "    ",
+            "pythonIndent": "    ",
+            "checkUnitsConsistency": "true",
+            "resetLAMatrixAfterDiscontinuity": "true",
+            "printInfo": "false",
+            "nodes": {
+                "useNodeMemoryPools": "false",
+                "deleteNodesThreshold": "1000000"
+            },
+            "equations": {
+                "info": [
+                    "If simplifyExpressions is true equation expressions will be simplified.",
+                    "evaluationMode specifies the mode of evaluation: evaluationTree_OpenMP or computeStack_OpenMP.",
+                    "computeStack_External is set by specifying the adComputeStackEvaluator_t object to the simulation.",
+                    "If numThreads is 0 the default number of threads will be used (typically the number of cores in the system)."
+                ],
+                "simplifyExpressions": "false",
+                "evaluationMode": "computeStack_OpenMP",
+                "evaluationTree_OpenMP": {
+                    "numThreads": "0"
+                },
+                "computeStack_OpenMP": {
+                    "numThreads": "0"
+                }
+            }
+        },
+        "activity": {
+            "printHeader": "false",
+            "printStats": "false",
+            "timeHorizon": "100.0",
+            "reportingInterval": "1.0",
+            "reportTimeDerivatives": "false",
+            "reportSensitivities": "false",
+            "stopAtModelDiscontinuity": "true",
+            "reportDataAroundDiscontinuities": "true",
+            "objFunctionAbsoluteTolerance": "1E-8",
+            "constraintsAbsoluteTolerance": "1E-8",
+            "measuredVariableAbsoluteTolerance": "1E-8"
+        },
+        "datareporting": {
+            "tcpipDataReceiverAddress": "127.0.0.1",
+            "tcpipDataReceiverPort": "50000",
+            "tcpipNumberOfRetries": "10",
+            "tcpipRetryAfterMilliSecs": "1000"
+        },
+        "logging": {
+            "tcpipLogAddress": "127.0.0.1",
+            "tcpipLogPort": "51000"
+        },
+        "minlpsolver": {
+            "printInfo": "false"
+        },
+        "IDAS": {
+            "relativeTolerance": "1E-5",
+            "integrationMode": "Normal",
+            "reportDataInOneStepMode": "false",
+            "nextTimeAfterReinitialization": "1E-7",
+            "printInfo": "false",
+            "numberOfSTNRebuildsDuringInitialization": "1000",
+            "SensitivitySolutionMethod": "Staggered",
+            "SensErrCon": "false",
+            "sensRelativeTolerance": "1E-5",
+            "sensAbsoluteTolerance": "1E-5",
+            "MaxOrd": "5",
+            "MaxNumSteps": "1000",
+            "InitStep": "0.0",
+            "MaxStep": "0.0",
+            "MaxErrTestFails": "10",
+            "MaxNonlinIters": "4",
+            "MaxConvFails": "10",
+            "NonlinConvCoef": "0.33",
+            "SuppressAlg": "false",
+            "NoInactiveRootWarn": "false",
+            "NonlinConvCoefIC": "0.0033",
+            "MaxNumStepsIC": "5",
+            "MaxNumJacsIC": "4",
+            "MaxNumItersIC": "10",
+            "LineSearchOffIC": "false",
+            "gmres": {
+                "kspace": "30",
+                "EpsLin": "0.05",
+                "JacTimesVecFn": "DifferenceQuotient",
+                "DQIncrementFactor": "1.0",
+                "MaxRestarts": "5",
+                "GSType": "MODIFIED_GS"
+            }
+        },
+        "superlu": {
+            "factorizationMethod": "SamePattern_SameRowPerm",
+            "useUserSuppliedWorkSpace": "false",
+            "workspaceSizeMultiplier": "3.0",
+            "workspaceMemoryIncrement": "1.5"
+        },
+        "superlu_mt": {
+            "numThreads": "0"
+        },
+        "intel_pardiso": {
+            "numThreads": "0"
+        },
+        "BONMIN": {
+            "IPOPT": {
+                "print_level": "0",
+                "tol": "1E-5",
+                "linear_solver": "mumps",
+                "hessianApproximation": "limited-memory",
+                "mu_strategy": "adaptive"
+            }
+        },
+        "NLOPT": {
+            "printInfo": "false",
+            "xtol_rel": "1E-6",
+            "xtol_abs": "1E-6",
+            "ftol_rel": "1E-6",
+            "ftol_abs": "1E-6",
+            "constr_tol": "1E-6"
+        },
+        "deal_II": {
+            "printInfo": "false",
+            "assembly": {
+                "info": [
+                    "parallelAssembly can be: Sequential or OpenMP.",
+                    "If numThreads is 0 the default number of threads will be used (typically the number of cores in the system).",
+                    "queueSize specifies the size of the internal queue; when this size is reached the local data are copied to the global matrices."
+                ],
+                "parallelAssembly": "OpenMP",
+                "numThreads": "0",
+                "queueSize": "32"
+            }
+        }
+    }
+}
+
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
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diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data
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HcmV?d00001

diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
new file mode 100644
index 00000000..ad28d23b
--- /dev/null
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
@@ -0,0 +1,17 @@
+mpet version:
+0.1.7
+
+branch name:
+feature/temperature_effects
+
+commit hash:
+ad7fe99
+
+to run, from the root repo directory, copy relevant files there,
+edit input_params_system.cfg to point to correct material
+params files, and:
+$ git checkout [commit hash]
+$ patch -p1 < commit.diff:
+$ python[3] mpetrun.py input_params_system.cfg
+
+Total run time: 0.6181278228759766 s

From 19e46277dd74e932b4c9f21e7794264dd42485ed Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 16 Mar 2022 16:44:25 -0400
Subject: [PATCH 41/57] added temperature dependence of material properties in
 the new formatting structure

---
 mpet/electrode/materials/LiC6.py             | 8 ++++----
 mpet/electrode/materials/LiC6_1param.py      | 6 +++---
 mpet/electrode/materials/LiC6_2step_ss.py    | 6 +++---
 mpet/electrode/materials/LiC6_LIONSIMBA.py   | 3 +--
 mpet/electrode/materials/LiC6_coke_ss.py     | 2 +-
 mpet/electrode/materials/LiC6_coke_ss2.py    | 2 +-
 mpet/electrode/materials/LiC6_ss.py          | 2 +-
 mpet/electrode/materials/LiC6_ss2.py         | 2 +-
 mpet/electrode/materials/LiCoO2_LIONSIMBA.py | 3 +--
 mpet/electrode/materials/LiFePO4.py          | 6 +++---
 mpet/electrode/materials/LiMn2O4_ss.py       | 2 +-
 mpet/electrode/materials/LiMn2O4_ss2.py      | 2 +-
 mpet/electrode/materials/Li_ss.py            | 2 +-
 mpet/electrode/materials/NCA_ss1.py          | 4 ++--
 mpet/electrode/materials/NCA_ss2.py          | 4 ++--
 mpet/electrode/materials/testIS_ss.py        | 4 ++--
 mpet/electrode/materials/testRS.py           | 6 +++---
 mpet/electrode/materials/testRS_ps.py        | 6 +++---
 mpet/electrode/materials/testRS_ss.py        | 4 ++--
 19 files changed, 36 insertions(+), 38 deletions(-)

diff --git a/mpet/electrode/materials/LiC6.py b/mpet/electrode/materials/LiC6.py
index 67744fd2..9933069d 100644
--- a/mpet/electrode/materials/LiC6.py
+++ b/mpet/electrode/materials/LiC6.py
@@ -1,17 +1,17 @@
 import numpy as np
 
 
-def LiC6(self, y, ybar, muR_ref, ISfuncs=(None, None)):
+def LiC6(self, y, ybar, T, muR_ref, ISfuncs=(None, None)):
     """ Ferguson and Bazant 2014 """
     muRtheta = -self.eokT*0.12
     muR1homog, muR2homog = self.graphite_2param_homog(
-        y, self.get_trode_param("Omega_a"), self.get_trode_param("Omega_b"),
+        y, T, self.get_trode_param("Omega_a"), self.get_trode_param("Omega_b"),
         self.get_trode_param("Omega_c"), self.get_trode_param("EvdW"), ISfuncs)
     muR1nonHomog, muR2nonHomog = self.general_non_homog(y, ybar)
     muR1 = muR1homog + muR1nonHomog
     muR2 = muR2homog + muR2nonHomog
-    actR1 = np.exp(muR1/self.T)
-    actR2 = np.exp(muR2/self.T)
+    actR1 = np.exp(muR1/T)
+    actR2 = np.exp(muR2/T)
     muR1 += muRtheta + muR_ref
     muR2 += muRtheta + muR_ref
     return (muR1, muR2), (actR1, actR2)
diff --git a/mpet/electrode/materials/LiC6_1param.py b/mpet/electrode/materials/LiC6_1param.py
index e9aad2d6..83cdfa00 100644
--- a/mpet/electrode/materials/LiC6_1param.py
+++ b/mpet/electrode/materials/LiC6_1param.py
@@ -1,12 +1,12 @@
 import numpy as np
 
 
-def LiC6_1param(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_1param(self, y, ybar, T, muR_ref, ISfuncs=None):
     muRtheta = -self.eokT*0.12
     muRhomog = self.graphite_1param_homog_3(
-        y, self.get_trode_param("Omega_a"), self.get_trode_param("Omega_b"), ISfuncs)
+        y, T, self.get_trode_param("Omega_a"), self.get_trode_param("Omega_b"), ISfuncs)
     muRnonHomog = self.general_non_homog(y, ybar)
     muR = muRhomog + muRnonHomog
-    actR = np.exp(muR/self.T)
+    actR = np.exp(muR/T)
     muR += muRtheta + muR_ref
     return muR, actR
diff --git a/mpet/electrode/materials/LiC6_2step_ss.py b/mpet/electrode/materials/LiC6_2step_ss.py
index 1e11ac8e..987d5d48 100644
--- a/mpet/electrode/materials/LiC6_2step_ss.py
+++ b/mpet/electrode/materials/LiC6_2step_ss.py
@@ -2,7 +2,7 @@
 from mpet.props_am import step_up, step_down
 
 
-def LiC6_2step_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_2step_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     """
     Fit function to the OCV predicted by the phase separating
     2-variable graphite model (LiC6 function in this class).
@@ -14,8 +14,8 @@ def LiC6_2step_ss(self, y, ybar, muR_ref, ISfuncs=None):
     rEdge = 1 - edgeLen
     width = 1e-4
     vshift = 1e-2
-    lSide = -((np.log(y/(1-y)) - np.log(lEdge/(1-lEdge)) - vshift)*step_down(y, lEdge, width))
-    rSide = -((np.log(y/(1-y)) - np.log(rEdge/(1-rEdge)) + vshift)*step_up(y, rEdge, width))
+    lSide = -((np.log(y/(1-y))*T - np.log(lEdge/(1-lEdge)) - vshift)*step_down(y, lEdge, width))
+    rSide = -((np.log(y/(1-y))*T - np.log(rEdge/(1-rEdge)) + vshift)*step_up(y, rEdge, width))
     OCV = (
         Vstd
         + Vstep*(step_down(y, 0.5, 0.013) - 1)
diff --git a/mpet/electrode/materials/LiC6_LIONSIMBA.py b/mpet/electrode/materials/LiC6_LIONSIMBA.py
index 0c366951..920903e1 100644
--- a/mpet/electrode/materials/LiC6_LIONSIMBA.py
+++ b/mpet/electrode/materials/LiC6_LIONSIMBA.py
@@ -1,9 +1,8 @@
 import numpy as np
 
 
-def LiC6_LIONSIMBA(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_LIONSIMBA(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Torchio et al, 2016. """
-    T = self.T
     Tref = 298
     r1 = 0.7222
     r2 = 0.1387
diff --git a/mpet/electrode/materials/LiC6_coke_ss.py b/mpet/electrode/materials/LiC6_coke_ss.py
index 75a63344..ad1e3184 100644
--- a/mpet/electrode/materials/LiC6_coke_ss.py
+++ b/mpet/electrode/materials/LiC6_coke_ss.py
@@ -1,7 +1,7 @@
 import numpy as np
 
 
-def LiC6_coke_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_coke_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Doyle, Newman, 1996 """
     OCV = (-0.16 + 1.32*np.exp(-3.0*y) + 10.*np.exp(-2000.*y))
     muR = self.get_muR_from_OCV(OCV, muR_ref)
diff --git a/mpet/electrode/materials/LiC6_coke_ss2.py b/mpet/electrode/materials/LiC6_coke_ss2.py
index 4f44a822..1ddc2a9b 100644
--- a/mpet/electrode/materials/LiC6_coke_ss2.py
+++ b/mpet/electrode/materials/LiC6_coke_ss2.py
@@ -1,7 +1,7 @@
 import numpy as np
 
 
-def LiC6_coke_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_coke_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Fuller, Doyle, Newman, 1994 """
     c1 = -0.132056
     c2 = 1.40854
diff --git a/mpet/electrode/materials/LiC6_ss.py b/mpet/electrode/materials/LiC6_ss.py
index fa715907..e962ed99 100644
--- a/mpet/electrode/materials/LiC6_ss.py
+++ b/mpet/electrode/materials/LiC6_ss.py
@@ -1,7 +1,7 @@
 import numpy as np
 
 
-def LiC6_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Safari, Delacourt 2011 """
     OCV = (0.6379 + 0.5416*np.exp(-305.5309*y)
            + 0.044*np.tanh(-(y - 0.1958)/0.1088)
diff --git a/mpet/electrode/materials/LiC6_ss2.py b/mpet/electrode/materials/LiC6_ss2.py
index a802346d..7a9d7bfe 100644
--- a/mpet/electrode/materials/LiC6_ss2.py
+++ b/mpet/electrode/materials/LiC6_ss2.py
@@ -1,7 +1,7 @@
 from mpet.props_am import step_down
 
 
-def LiC6_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+def LiC6_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Bernardi and Go 2011 """
     p1, p2, p3, p4 = (0.085, 0.120, 0.210, 3.5)
     sfac = 0.3
diff --git a/mpet/electrode/materials/LiCoO2_LIONSIMBA.py b/mpet/electrode/materials/LiCoO2_LIONSIMBA.py
index 15a4294d..59e4b93b 100644
--- a/mpet/electrode/materials/LiCoO2_LIONSIMBA.py
+++ b/mpet/electrode/materials/LiCoO2_LIONSIMBA.py
@@ -1,6 +1,5 @@
-def LiCoO2_LIONSIMBA(self, y, ybar, muR_ref, ISfuncs=None):
+def LiCoO2_LIONSIMBA(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Torchio et al, 2016. """
-    T = self.T
     Tref = 298
     r1 = 4.656
     r2 = 88.669
diff --git a/mpet/electrode/materials/LiFePO4.py b/mpet/electrode/materials/LiFePO4.py
index e4ded26d..8c13f8ac 100644
--- a/mpet/electrode/materials/LiFePO4.py
+++ b/mpet/electrode/materials/LiFePO4.py
@@ -1,12 +1,12 @@
 import numpy as np
 
 
-def LiFePO4(self, y, ybar, muR_ref, ISfuncs=None):
+def LiFePO4(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Bai, Cogswell, Bazant 2011 """
     muRtheta = -self.eokT*3.422
-    muRhomog = self.reg_sln(y, self.get_trode_param("Omega_a"), ISfuncs)
+    muRhomog = self.reg_sln(y, T, self.get_trode_param("Omega_a"), ISfuncs)
     muRnonHomog = self.general_non_homog(y, ybar)
     muR = muRhomog + muRnonHomog
-    actR = np.exp(muR/self.T)
+    actR = np.exp(muR/T)
     muR += muRtheta + muR_ref
     return muR, actR
diff --git a/mpet/electrode/materials/LiMn2O4_ss.py b/mpet/electrode/materials/LiMn2O4_ss.py
index c38893cd..e69a22f7 100644
--- a/mpet/electrode/materials/LiMn2O4_ss.py
+++ b/mpet/electrode/materials/LiMn2O4_ss.py
@@ -1,7 +1,7 @@
 import numpy as np
 
 
-def LiMn2O4_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def LiMn2O4_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Doyle, Newman, 1996 """
     # OCV in V vs Li/Li+
     OCV = (4.19829 + 0.0565661*np.tanh(-14.5546*y + 8.60942)
diff --git a/mpet/electrode/materials/LiMn2O4_ss2.py b/mpet/electrode/materials/LiMn2O4_ss2.py
index fc598731..e7a0ab7b 100644
--- a/mpet/electrode/materials/LiMn2O4_ss2.py
+++ b/mpet/electrode/materials/LiMn2O4_ss2.py
@@ -1,7 +1,7 @@
 import numpy as np
 
 
-def LiMn2O4_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+def LiMn2O4_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
     """ Fuller, Doyle, Newman, 1994 """
     # OCV in V vs Li/Li+
     OCV = (4.06279 + 0.0677504*np.tanh(-21.8502*y + 12.8268)
diff --git a/mpet/electrode/materials/Li_ss.py b/mpet/electrode/materials/Li_ss.py
index 25a3464b..3d90b07e 100644
--- a/mpet/electrode/materials/Li_ss.py
+++ b/mpet/electrode/materials/Li_ss.py
@@ -1,4 +1,4 @@
-def Li_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def Li_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     muR = 0.*y + muR_ref
     actR = 0.*y + 1.
     return muR, actR
diff --git a/mpet/electrode/materials/NCA_ss1.py b/mpet/electrode/materials/NCA_ss1.py
index e7260aaa..26a1e48d 100644
--- a/mpet/electrode/materials/NCA_ss1.py
+++ b/mpet/electrode/materials/NCA_ss1.py
@@ -1,13 +1,13 @@
 import numpy as np
 
 
-def NCA_ss1(self, y, ybar, muR_ref, ISfuncs=None):
+def NCA_ss1(self, y, ybar, T, muR_ref, ISfuncs=None):
     """
     This function was obtained from Dan Cogswell's fit of Samsung
     data.
     """
     OCV = (3.86 + 1.67*y - 9.52*y**2 + 15.04*y**3 - 7.95*y**4
-           - 0.06*np.log(y/(1-y)))
+           - 0.06*T*np.log(y/(1-y)))
     muR = self.get_muR_from_OCV(OCV, muR_ref)
     actR = None
     return muR, actR
diff --git a/mpet/electrode/materials/NCA_ss2.py b/mpet/electrode/materials/NCA_ss2.py
index f63db023..3cb4ce68 100644
--- a/mpet/electrode/materials/NCA_ss2.py
+++ b/mpet/electrode/materials/NCA_ss2.py
@@ -1,7 +1,7 @@
 import numpy as np
 
 
-def NCA_ss2(self, y, ybar, muR_ref, ISfuncs=None):
+def NCA_ss2(self, y, ybar, T, muR_ref, ISfuncs=None):
     """
     Li_q Ni(0.8)Co(0.15)Al(0.05)O2
     as a function of y. Here, y actually represents a practical
@@ -10,7 +10,7 @@ def NCA_ss2(self, y, ybar, muR_ref, ISfuncs=None):
     This function was obtained from a fit by Raymond B. Smith
     of Samsung data of a LiC6-NCA cell discharged at C/100.
     """
-    OCV = (-self.kToe*np.log(y/(1-y))
+    OCV = (-self.kToe*np.log(y/(1-y))*T
            + 4.12178 - 0.2338*y - 1.24566*y**2 + 1.16769*y**3
            - 0.20745*y**4)
     muR = self.get_muR_from_OCV(OCV, muR_ref)
diff --git a/mpet/electrode/materials/testIS_ss.py b/mpet/electrode/materials/testIS_ss.py
index 30a9d85e..77eceb08 100644
--- a/mpet/electrode/materials/testIS_ss.py
+++ b/mpet/electrode/materials/testIS_ss.py
@@ -1,9 +1,9 @@
 import numpy as np
 
 
-def testIS_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def testIS_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     """Ideal solution material for testing."""
-    OCV = -self.kToe*np.log(y/(1-y))
+    OCV = -self.kToe*np.log(y/(1-y))*T
     muR = self.get_muR_from_OCV(OCV, muR_ref)
     actR = None
     return muR, actR
diff --git a/mpet/electrode/materials/testRS.py b/mpet/electrode/materials/testRS.py
index 5e20b0e6..89fe7dcf 100644
--- a/mpet/electrode/materials/testRS.py
+++ b/mpet/electrode/materials/testRS.py
@@ -1,9 +1,9 @@
 import numpy as np
 
 
-def testRS(self, y, ybar, muR_ref, ISfuncs=None):
+def testRS(self, y, ybar, T, muR_ref, ISfuncs=None):
     muRtheta = 0.
-    muR = self.reg_sln(y, self.get_trode_param("Omega_a"), ISfuncs)
-    actR = np.exp(muR/self.T)
+    muR = self.reg_sln(y, T, self.get_trode_param("Omega_a"), ISfuncs)
+    actR = np.exp(muR/T)
     muR += muRtheta + muR_ref
     return muR, actR
diff --git a/mpet/electrode/materials/testRS_ps.py b/mpet/electrode/materials/testRS_ps.py
index d638fb99..a3d3c7d4 100644
--- a/mpet/electrode/materials/testRS_ps.py
+++ b/mpet/electrode/materials/testRS_ps.py
@@ -1,11 +1,11 @@
 import numpy as np
 
 
-def testRS_ps(self, y, ybar, muR_ref, ISfuncs=None):
+def testRS_ps(self, y, ybar, T, muR_ref, ISfuncs=None):
     muRtheta = -self.eokT*2.
-    muRhomog = self.reg_sln(y, self.get_trode_param("Omega_a"), ISfuncs)
+    muRhomog = self.reg_sln(y, T, self.get_trode_param("Omega_a"), ISfuncs)
     muRnonHomog = self.general_non_homog(y, ybar)
     muR = muRhomog + muRnonHomog
-    actR = np.exp(muR/self.T)
+    actR = np.exp(muR/T)
     muR += muRtheta + muR_ref
     return muR, actR
diff --git a/mpet/electrode/materials/testRS_ss.py b/mpet/electrode/materials/testRS_ss.py
index 1b250198..a8d4b40e 100644
--- a/mpet/electrode/materials/testRS_ss.py
+++ b/mpet/electrode/materials/testRS_ss.py
@@ -1,7 +1,7 @@
 from mpet.props_am import step_down, step_up
 
 
-def testRS_ss(self, y, ybar, muR_ref, ISfuncs=None):
+def testRS_ss(self, y, ybar, T, muR_ref, ISfuncs=None):
     """
     Regular solution material which phase separates at binodal points,
     for modeling as a solid solution. For testing.
@@ -9,7 +9,7 @@ def testRS_ss(self, y, ybar, muR_ref, ISfuncs=None):
     # Based Omg = 3*k*T_ref
     yL = 0.07072018
     yR = 0.92927982
-    OCV_rs = -self.kToe*self.reg_sln(y, self.get_trode_param("Omega_a"), ISfuncs)
+    OCV_rs = -self.kToe*self.reg_sln(y, T, self.get_trode_param("Omega_a"), ISfuncs)
     width = 0.005
     OCV = OCV_rs*step_down(y, yL, width) + OCV_rs*step_up(y, yR, width) + 2
     muR = self.get_muR_from_OCV(OCV, muR_ref)

From c42a7a6c5dcd92a12d7e5ff0466805bdd55c1b7c Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 28 Jun 2022 13:31:10 -0400
Subject: [PATCH 42/57] removed T0 and reverted back to T

---
 configs/params_system.cfg                            |  2 +-
 configs/params_system_Doyle96-cell1.cfg              |  2 +-
 configs/params_system_Doyle96-cell2.cfg              |  2 +-
 configs/params_system_Doyle96-cell3.cfg              |  2 +-
 configs/params_system_Fuller94.cfg                   |  2 +-
 configs/params_system_LIONSIMBA.cfg                  |  2 +-
 mpet/config/configuration.py                         |  2 +-
 mpet/config/derived_values.py                        |  4 ++--
 mpet/config/schemas.py                               |  2 +-
 mpet/mod_cell.py                                     |  4 ++--
 mpet/sim.py                                          | 12 ++++++------
 .../benchmark_Doyle96-cell1/params_system.cfg        |  2 +-
 .../benchmark_Doyle96-cell2/params_system.cfg        |  2 +-
 .../ref_outputs/benchmark_Fuller94/params_system.cfg |  2 +-
 .../benchmark_LIONSIMBA/params_system.cfg            |  2 +-
 .../params_system.cfg                                |  2 +-
 .../params_system.cfg                                |  2 +-
 tests/ref_outputs/test001/params_system.cfg          |  2 +-
 tests/ref_outputs/test002/params_system.cfg          |  2 +-
 tests/ref_outputs/test003/params_system.cfg          |  2 +-
 tests/ref_outputs/test004/params_system.cfg          |  2 +-
 tests/ref_outputs/test005/params_system.cfg          |  2 +-
 tests/ref_outputs/test006/params_system.cfg          |  2 +-
 tests/ref_outputs/test007/params_system.cfg          |  2 +-
 tests/ref_outputs/test008/params_system.cfg          |  2 +-
 tests/ref_outputs/test009/params_system.cfg          |  2 +-
 tests/ref_outputs/test010/params_system.cfg          |  2 +-
 tests/ref_outputs/test011/params_system.cfg          |  2 +-
 tests/ref_outputs/test012/params_system.cfg          |  2 +-
 tests/ref_outputs/test013/params_system.cfg          |  2 +-
 tests/ref_outputs/test014/params_system.cfg          |  2 +-
 tests/ref_outputs/test015/params_system.cfg          |  2 +-
 tests/ref_outputs/test016/params_system.cfg          |  2 +-
 tests/ref_outputs/test017/params_system.cfg          |  2 +-
 tests/ref_outputs/test018/params_system.cfg          |  2 +-
 tests/ref_outputs/test019/params_system.cfg          |  2 +-
 tests/ref_outputs/test020/params_system.cfg          |  2 +-
 tests/ref_outputs/test021/params_system.cfg          |  2 +-
 tests/ref_outputs/test022/params_system.cfg          |  2 +-
 tests/ref_outputs/test023/params_system.cfg          |  2 +-
 tests/ref_outputs/test024/params_system.cfg          |  2 +-
 41 files changed, 48 insertions(+), 48 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index 54e03dba..d70336b3 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -50,7 +50,7 @@ relTol = 1e-6
 # Absolute Tolerance
 absTol = 1e-6
 # Initial Temperature throughout electrode, K
-T0 = 298
+T = 298
 # Nonisothermal: true for heat generation throughout electrode, false
 # for no heat generation
 nonisothermal = true
diff --git a/configs/params_system_Doyle96-cell1.cfg b/configs/params_system_Doyle96-cell1.cfg
index 51fd0139..afa9ce7a 100644
--- a/configs/params_system_Doyle96-cell1.cfg
+++ b/configs/params_system_Doyle96-cell1.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/configs/params_system_Doyle96-cell2.cfg b/configs/params_system_Doyle96-cell2.cfg
index ca0897aa..be3ca97c 100644
--- a/configs/params_system_Doyle96-cell2.cfg
+++ b/configs/params_system_Doyle96-cell2.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/configs/params_system_Doyle96-cell3.cfg b/configs/params_system_Doyle96-cell3.cfg
index 14927aff..cb0bb98e 100644
--- a/configs/params_system_Doyle96-cell3.cfg
+++ b/configs/params_system_Doyle96-cell3.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/configs/params_system_Fuller94.cfg b/configs/params_system_Fuller94.cfg
index 9d0d738d..a9295151 100644
--- a/configs/params_system_Fuller94.cfg
+++ b/configs/params_system_Fuller94.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0.
diff --git a/configs/params_system_LIONSIMBA.cfg b/configs/params_system_LIONSIMBA.cfg
index f2348041..baa598b5 100644
--- a/configs/params_system_LIONSIMBA.cfg
+++ b/configs/params_system_LIONSIMBA.cfg
@@ -21,7 +21,7 @@ tsteps = 200
 relTol = 1e-6
 absTol = 1e-6
 # Temperature, K
-T0 = 298
+T = 298
 # Random seed. Set to true to give a random seed in the simulation
 randomSeed = false
 # Value of the random seed, must be an integer
diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index 8db4454e..b5cebed2 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -478,7 +478,7 @@ def _scale_system_parameters(self, theoretical_1C_current):
         from :meth:`_process_config`.
         """
         # non-dimensional scalings
-        self['T0'] = self['T0'] / constants.T_ref
+        self['T'] = self['T'] / constants.T_ref
         self['Rser'] = self['Rser'] / self['Rser_ref']
         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
         self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
diff --git a/mpet/config/derived_values.py b/mpet/config/derived_values.py
index 767417cd..b111922b 100644
--- a/mpet/config/derived_values.py
+++ b/mpet/config/derived_values.py
@@ -244,9 +244,9 @@ def muR_ref(self, trode):
 
         solidType = self.config[trode, 'type']
         if solidType in constants.two_var_types:
-            muR_ref = -muRfunc((cs0, cs0), (cs0bar, cs0bar), self.config['T0'], 0.)[0][0]
+            muR_ref = -muRfunc((cs0, cs0), (cs0bar, cs0bar), self.config['T'], 0.)[0][0]
         elif solidType in constants.one_var_types:
-            muR_ref = -muRfunc(cs0, cs0bar, self.config['T0'], 0.)[0]
+            muR_ref = -muRfunc(cs0, cs0bar, self.config['T'], 0.)[0]
         else:
             raise ValueError(f'Unknown solid type: {solidType}')
         return muR_ref
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index 4a529475..e7b9f678 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -68,7 +68,7 @@ def tobool(value):
                          'tsteps': And(Use(int), lambda x: x > 0),
                          'relTol': And(Use(float), lambda x: x > 0),
                          'absTol': And(Use(float), lambda x: x > 0),
-                         'T0': Use(float),
+                         'T': Use(float),
                          Optional('nonisothermal', default=False): Use(tobool),
                          'randomSeed': Use(tobool),
                          Optional('seed'): And(Use(int), lambda x: x >= 0),
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 51167324..9a6b9d44 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -388,8 +388,8 @@ def DeclareEquations(self):
                 eqC.Residual = ctmp[0] - ctmp[1]
                 eqP.Residual = phitmp[0] - phitmp[1]
             # boundary equation for temperature variables. per volume
-            eqTL.Residual = Ttmp[0] - config["T0"]
-            eqTR.Residual = Ttmp[-1] - config["T0"]
+            eqTL.Residual = Ttmp[0] - config["T"]
+            eqTR.Residual = Ttmp[-1] - config["T"]
 
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
diff --git a/mpet/sim.py b/mpet/sim.py
index 01a4a9c2..9fc31eed 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -71,7 +71,7 @@ def SetUpVariables(self):
                     # Guess initial volumetric reaction rates
                     self.m.R_Vp[tr].SetInitialGuess(i, 0.0)
                     # set initial temperature condition
-                    self.m.T_lyte[tr].SetInitialCondition(i, config["T0"])
+                    self.m.T_lyte[tr].SetInitialCondition(i, config["T"])
                     # Guess initial value for the potential of the
                     # electrodes
                     if tr == "a":  # anode
@@ -118,27 +118,27 @@ def SetUpVariables(self):
             if not self.m.SVsim:
                 self.m.c_lyteGP_L.SetInitialGuess(config["c0"])
                 self.m.phi_lyteGP_L.SetInitialGuess(0)
-                self.m.T_lyteGP_L.SetInitialGuess(config["T0"])
-                self.m.T_lyteGP_R.SetInitialGuess(config["T0"])
+                self.m.T_lyteGP_L.SetInitialGuess(config["T"])
+                self.m.T_lyteGP_R.SetInitialGuess(config["T"])
 
             # Separator electrolyte initialization
             if config["have_separator"]:
                 for i in range(Nvol["s"]):
                     self.m.c_lyte["s"].SetInitialCondition(i, config['c0'])
-                    self.m.T_lyte["s"].SetInitialCondition(i, config['T0'])
+                    self.m.T_lyte["s"].SetInitialCondition(i, config['T'])
                     self.m.phi_lyte["s"].SetInitialGuess(i, 0)
 
             # Anode and cathode electrolyte initialization
             for tr in config["trodes"]:
                 for i in range(Nvol[tr]):
                     self.m.c_lyte[tr].SetInitialCondition(i, config['c0'])
-                    self.m.T_lyte[tr].SetInitialCondition(i, config['T0'])
+                    self.m.T_lyte[tr].SetInitialCondition(i, config['T'])
                     self.m.phi_lyte[tr].SetInitialGuess(i, 0)
 
                     # Set electrolyte concentration in each particle
                     for j in range(Npart[tr]):
                         self.m.particles[tr][i,j].c_lyte.SetInitialGuess(config["c0"])
-                        self.m.particles[tr][i,j].T_lyte.SetInitialGuess(config["T0"])
+                        self.m.particles[tr][i,j].T_lyte.SetInitialGuess(config["T"])
 
         else:
             dPrev = self.dataPrev
diff --git a/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg b/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg
index 6a01c11b..4a892c46 100644
--- a/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg
+++ b/tests/ref_outputs/benchmark_Doyle96-cell1/params_system.cfg
@@ -13,7 +13,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg b/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg
index d8aaa788..0341e490 100644
--- a/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg
+++ b/tests/ref_outputs/benchmark_Doyle96-cell2/params_system.cfg
@@ -13,7 +13,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0
diff --git a/tests/ref_outputs/benchmark_Fuller94/params_system.cfg b/tests/ref_outputs/benchmark_Fuller94/params_system.cfg
index 199c08d8..cd7acfa5 100644
--- a/tests/ref_outputs/benchmark_Fuller94/params_system.cfg
+++ b/tests/ref_outputs/benchmark_Fuller94/params_system.cfg
@@ -20,7 +20,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 0
 Rser = 0.
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
index 729a9767..ae142ac6 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
@@ -14,7 +14,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = false
 seed = 0
 Rser = 0.
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
index 2f50b6ad..5663f59a 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
@@ -14,7 +14,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 323
+T = 323
 randomSeed = false
 seed = 0
 Rser = 0.
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
index 34d0c5bc..9fa7ed5b 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
@@ -14,7 +14,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 323
+T = 323
 randomSeed = false
 seed = 0
 Rser = 0.
diff --git a/tests/ref_outputs/test001/params_system.cfg b/tests/ref_outputs/test001/params_system.cfg
index 952cfab0..526fb7b1 100644
--- a/tests/ref_outputs/test001/params_system.cfg
+++ b/tests/ref_outputs/test001/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test002/params_system.cfg b/tests/ref_outputs/test002/params_system.cfg
index 952cfab0..526fb7b1 100644
--- a/tests/ref_outputs/test002/params_system.cfg
+++ b/tests/ref_outputs/test002/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test003/params_system.cfg b/tests/ref_outputs/test003/params_system.cfg
index 952cfab0..526fb7b1 100644
--- a/tests/ref_outputs/test003/params_system.cfg
+++ b/tests/ref_outputs/test003/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test004/params_system.cfg b/tests/ref_outputs/test004/params_system.cfg
index 952cfab0..526fb7b1 100644
--- a/tests/ref_outputs/test004/params_system.cfg
+++ b/tests/ref_outputs/test004/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test005/params_system.cfg b/tests/ref_outputs/test005/params_system.cfg
index 841aa882..adfcf40e 100644
--- a/tests/ref_outputs/test005/params_system.cfg
+++ b/tests/ref_outputs/test005/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test006/params_system.cfg b/tests/ref_outputs/test006/params_system.cfg
index 4959ca13..fff90dce 100644
--- a/tests/ref_outputs/test006/params_system.cfg
+++ b/tests/ref_outputs/test006/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test007/params_system.cfg b/tests/ref_outputs/test007/params_system.cfg
index b99b0c53..d7e4e4a7 100644
--- a/tests/ref_outputs/test007/params_system.cfg
+++ b/tests/ref_outputs/test007/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test008/params_system.cfg b/tests/ref_outputs/test008/params_system.cfg
index 2174e9c8..f7b9953b 100644
--- a/tests/ref_outputs/test008/params_system.cfg
+++ b/tests/ref_outputs/test008/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test009/params_system.cfg b/tests/ref_outputs/test009/params_system.cfg
index 952cfab0..526fb7b1 100644
--- a/tests/ref_outputs/test009/params_system.cfg
+++ b/tests/ref_outputs/test009/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test010/params_system.cfg b/tests/ref_outputs/test010/params_system.cfg
index 93c7430a..379ffc11 100644
--- a/tests/ref_outputs/test010/params_system.cfg
+++ b/tests/ref_outputs/test010/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-7
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test011/params_system.cfg b/tests/ref_outputs/test011/params_system.cfg
index 02a7be97..15684d81 100644
--- a/tests/ref_outputs/test011/params_system.cfg
+++ b/tests/ref_outputs/test011/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-7
 absTol = 1e-7
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test012/params_system.cfg b/tests/ref_outputs/test012/params_system.cfg
index 0a6f92f3..6e31902b 100644
--- a/tests/ref_outputs/test012/params_system.cfg
+++ b/tests/ref_outputs/test012/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test013/params_system.cfg b/tests/ref_outputs/test013/params_system.cfg
index a031e3f5..32d77dcd 100644
--- a/tests/ref_outputs/test013/params_system.cfg
+++ b/tests/ref_outputs/test013/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test014/params_system.cfg b/tests/ref_outputs/test014/params_system.cfg
index 5d9e24e5..d000fbbb 100644
--- a/tests/ref_outputs/test014/params_system.cfg
+++ b/tests/ref_outputs/test014/params_system.cfg
@@ -12,7 +12,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 1e-3
diff --git a/tests/ref_outputs/test015/params_system.cfg b/tests/ref_outputs/test015/params_system.cfg
index 45c2f8d2..97171e8d 100644
--- a/tests/ref_outputs/test015/params_system.cfg
+++ b/tests/ref_outputs/test015/params_system.cfg
@@ -12,7 +12,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-5
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test016/params_system.cfg b/tests/ref_outputs/test016/params_system.cfg
index 23511592..6c4d00b0 100644
--- a/tests/ref_outputs/test016/params_system.cfg
+++ b/tests/ref_outputs/test016/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test017/params_system.cfg b/tests/ref_outputs/test017/params_system.cfg
index 22ddb1ec..20b382d1 100644
--- a/tests/ref_outputs/test017/params_system.cfg
+++ b/tests/ref_outputs/test017/params_system.cfg
@@ -15,7 +15,7 @@ tend = 3e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test018/params_system.cfg b/tests/ref_outputs/test018/params_system.cfg
index 7c54f9a9..36811c58 100644
--- a/tests/ref_outputs/test018/params_system.cfg
+++ b/tests/ref_outputs/test018/params_system.cfg
@@ -12,7 +12,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test019/params_system.cfg b/tests/ref_outputs/test019/params_system.cfg
index 7befd117..1a5a6d8a 100644
--- a/tests/ref_outputs/test019/params_system.cfg
+++ b/tests/ref_outputs/test019/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test020/params_system.cfg b/tests/ref_outputs/test020/params_system.cfg
index cea407a1..8c7b8307 100644
--- a/tests/ref_outputs/test020/params_system.cfg
+++ b/tests/ref_outputs/test020/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 dataReporter = hdf5
 seed = 10
diff --git a/tests/ref_outputs/test021/params_system.cfg b/tests/ref_outputs/test021/params_system.cfg
index 6626de71..9f066869 100644
--- a/tests/ref_outputs/test021/params_system.cfg
+++ b/tests/ref_outputs/test021/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 dataReporter = hdf5Fast
 seed = 10
diff --git a/tests/ref_outputs/test022/params_system.cfg b/tests/ref_outputs/test022/params_system.cfg
index cd17644c..c3b5c9ad 100644
--- a/tests/ref_outputs/test022/params_system.cfg
+++ b/tests/ref_outputs/test022/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test023/params_system.cfg b/tests/ref_outputs/test023/params_system.cfg
index a031e3f5..32d77dcd 100644
--- a/tests/ref_outputs/test023/params_system.cfg
+++ b/tests/ref_outputs/test023/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 25
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/test024/params_system.cfg b/tests/ref_outputs/test024/params_system.cfg
index f0124668..461d0aae 100644
--- a/tests/ref_outputs/test024/params_system.cfg
+++ b/tests/ref_outputs/test024/params_system.cfg
@@ -16,7 +16,7 @@ tend = 100
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.

From c8b613dbe85b89aaf3c153d2cbc85f863de9fdac Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 28 Jun 2022 13:32:00 -0400
Subject: [PATCH 43/57] removed props_elyte from commit files

---
 mpet/mod_cell.py    |   5 +-
 mpet/props_elyte.py | 293 --------------------------------------------
 2 files changed, 3 insertions(+), 295 deletions(-)
 delete mode 100644 mpet/props_elyte.py

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index 9a6b9d44..f9b79d45 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -618,8 +618,9 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
     if config["elyteModelType"] == "dilute":
         sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
     elif config["elyteModelType"] == "SM":
-        elyte_function = utils.import_function(config["SMset_filename"], config["SMset"],
-                                               mpet_module="mpet.props_elyte")
+        SMset = config["SMset"]
+        elyte_function = utils.import_function(config["SMset_filename"], SMset,
+                                               mpet_module=f"mpet.electrolyte.{SMset}")
         sigma_fs, thermFac, tp0 = elyte_function()[1:-1]
         # Get diffusivity and conductivity at cell edges using weighted harmonic mean
         sigma_l = eps_o_tau[1:-1]*sigma_fs(c_mid, T_mid)
diff --git a/mpet/props_elyte.py b/mpet/props_elyte.py
deleted file mode 100644
index 4b178e51..00000000
--- a/mpet/props_elyte.py
+++ /dev/null
@@ -1,293 +0,0 @@
-r"""
-This module provides functions defining properties of the ion-conducting
-phase -- the electrolyte Manage functions for the parameters involved in
-Stefan-Maxwell based concentrated electrolyte transport theory for
-binary electrolytes.
-
-Each electrolyte set must output functions for the following as a
-function of c (electrolyte concentration, M)
- - Dchem [m^2/s] = the prefactor for grad(c) in species conservation
- - sigma [S/m] = the conductivity
- - (1 + dln(f_\pm)/dln(c)) = the "thermodynamic factor"
- - t_+^0 = the transference number of the cations
-T in these equations is nondimensionalized wrt 298K
-"""
-
-import numpy as np
-from mpet.config import constants
-
-
-def LiClO4_PC():
-    """ Set of parameters from Fuller, Doyle, Newman 1994, with
-    conductivity directly from dualfoil5.2.f
-    """
-    def tp0(c, T):
-        return 0.2
-
-    def D(c, T):
-        return 2.58e-10  # m^2/s
-
-    def therm_fac(c, T):
-        # therm_fac adjusted to account for missing a factor of 2 in Eq A-2
-        return 0.5
-
-    def sigma(cin, T):
-        c = cin * 1000  # mol/m^3
-        p_max = 0.542
-        p_u = 0.6616
-        a = 0.855
-        b = -0.08
-        rho = 1.2041e3
-        out = 0.0001 + c**a * (
-            p_max*(1./(rho*p_u))**a
-            * np.exp(b*(c/rho - p_u)**2
-                     - (a/p_u)*(c/rho - p_u)))  # S/m
-        return out
-    Dref = D(constants.c_ref/1000, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*(constants.c_ref)))
-
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def Doyle96_EC_DMC_2_1():
-    """ Set of parameters from Doyle, Newman, et al. 1996.
-    """
-    def tp0(c, T):
-        return 0.363
-
-    def D(c, T):
-        return 7.5e-11  # m^2/s
-
-    def therm_fac(c, T):
-        return 1.
-
-    def sigma(c, T):
-        r1 = 4.1253e-4
-        r2 = 5.007e-3
-        r3 = 4.7212e-3
-        r4 = 1.5094e-3
-        r5 = 1.6018e-4
-        k0 = r1 + r2*c - r3*c**2 + r4*c**3 - r5*c**4  # S/cm
-        return(100*k0)
-
-    Dref = D(constants.c_ref, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*constants.c_ref))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def Doyle96_EC_DMC_1_2():
-    """ Set of parameters from Doyle, Newman, et al. 1996.
-    """
-    def tp0(c, T):
-        return 0.363
-
-    def D(c, T):
-        return 7.5e-11  # m^2/s
-
-    def therm_fac(c, T):
-        return 1.
-
-    def sigma(c, T):
-        r1 = 1.0793e-4
-        r2 = 6.7461e-3
-        r3 = 5.2245e-3
-        r4 = 1.3605e-3
-        r5 = 1.1724e-4
-        k0 = r1 + r2*c - r3*c**2 + r4*c**3 - r5*c**4  # S/cm
-        return(100*k0)
-
-    Dref = D(constants.c_ref, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*constants.c_ref))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def valoen_reimers():
-    """ Set of parameters from Valoen and Reimers 2005 """
-    def tp0(c, T):
-        return 0.38
-
-    def D(c, T):
-        return (
-            10**(-4) * 10**(-4.43 - 54/((T*constants.T_ref) - (229 + 5*c)) - 0.22*c))  # m^2/s
-
-    def therm_fac(c, T):
-        tmp = 0.601 - 0.24*c**(0.5) + 0.982*(1 - 0.0052*((T*constants.T_ref) - 294))*c**(1.5)
-        return tmp/(1-tp0(c, T))
-
-    def sigma(c, T):
-        (k00, k01, k02,
-         k10, k11, k12,
-         k20, k21) = (
-             -10.5, 0.0740, -6.96e-5,
-             0.668, -0.0178, 2.80e-5,
-             0.494, -8.86e-4)
-        out = c * (k00 + k01*(T*constants.T_ref) + k02*(T*constants.T_ref)**2
-                   + k10*c + k11*c*(T*constants.T_ref) + k12*c*(T*constants.T_ref)**2
-                   + k20*c**2 + k21*c**2*(T*constants.T_ref))**2  # mS/cm
-        out *= 0.1  # S/m
-        return out
-    Dref = D(constants.c_ref/1000, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*(constants.c_ref)))
-
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def valoen_bernardi():
-    """ Set of parameters from Bernardi and Go 2011, indirectly from
-    Valoen and Reimers 2005. The only change from Valoen and Reimers
-    is the conductivity.
-    """
-    D_ndim, Ign, therm_fac, tp0, Dref = valoen_reimers()
-
-    def sigma(c, T):
-        (k00, k01, k02,
-         k10, k11, k12,
-         k20, k21) = (
-            -8.2488, 0.053248, -0.000029871,
-            0.26235, -0.0093063, 0.000008069,
-            0.22002, -0.0001765)
-        out = c * (k00 + k01*(T*constants.T_ref) + k02*(T*constants.T_ref)**2
-                   + k10*c + k11*c*(T*constants.T_ref) + k12*c*(T*constants.T_ref)**2
-                   + k20*c**2 + k21*c**2*(T*constants.T_ref))**2  # mS/cm
-        out *= 0.1  # S/m
-        return out
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*(constants.c_ref)))
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def test1():
-    """Set of dilute solution parameters with zp=|zm|=nup=num=1,
-    Dp = 2.2e-10 m^2/s
-    Dm = 2.94e-10 m^2/s
-    """
-    Dp = 2.2e-10
-    Dm = 2.94e-10
-
-    def D(c, T):
-        return (2*Dp*Dm/(Dp+Dm))  # m^2/s
-
-    def therm_fac(c, T):
-        return 1.
-
-    def tp0(c, T):
-        return Dp/(Dp+Dm)
-
-    def sigma(c, T):
-        return Dm*(1000*c)*constants.N_A*constants.e**2 \
-            / (constants.k*T*constants.T_ref*(1-tp0(c)))  # S/m
-    Dref = D(constants.c_ref/1000, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*(constants.c_ref)))
-
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def LIONSIMBA_nonisothermal():
-    """ Set of parameters from LIONSIMBA validation. Torchio et al, 2016.
-    """
-
-    def tp0(c, T):
-        return 0.364
-
-    def sigma(c, T):
-        c_dim = c*1000  # dimensionalized c
-        T_dim = T*constants.T_ref
-        r1 = -10.5
-        r2 = 0.668e-3
-        r3 = 0.494e-6
-        r4 = 0.074
-        r5 = -1.78e-5
-        r6 = -8.86e-10
-        r7 = -6.96e-5
-        r8 = 2.8e-8
-        sig_out = 1e-4 * c_dim * (r1 + r2*c_dim + r3*c_dim**2 + T_dim
-                                  * (r4 + r5*c_dim + r6*c_dim**2)
-                                  + T_dim**2 * (r7 + r8*c_dim))**2
-        return sig_out  # m^2/s
-
-    def D(c, T):
-        c_dim = c*1000
-        T_dim = T*constants.T_ref
-        r1 = 4.43
-        r2 = 54
-        r3 = 229
-        r4 = 5e-3
-        r5 = 0.22e-3
-        D_out = 1e-4 * 10**(-r1-r2/(T_dim-r3-r4*c_dim)-r5*c_dim)
-        return D_out
-
-    def therm_fac(c, T):
-        return 1.
-
-    Dref = D(constants.c_ref/1000, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*(constants.c_ref)))
-
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref
-
-
-def LIONSIMBA_isothermal():
-    """ Set of parameters from LIONSIMBA validation. Torchio et al, 2016.
-    """
-    def tp0(c, T):
-        return 0.364
-
-    def sigma(c, T):
-        ce = c*1000  # dimensionalized c
-        return (4.1253e-2 + 5.007e-4*ce - 4.7212e-7*ce**2
-                + 1.5094e-10*ce**3 - 1.6018*1e-14*ce**4)  # S/m
-
-    def D(c, T):
-        return 7.5e-10  # m^2/s
-    # isothermal at 298 K
-
-    def therm_fac(c, T):
-        return 1.
-
-    Dref = D(constants.c_ref/1000, 1)
-
-    def D_ndim(c, T):
-        return D(c, T) / Dref
-
-    def sigma_ndim(c, T):
-        return sigma(c, T) * (
-            constants.k*constants.T_ref/(constants.e**2*Dref*constants.N_A*(constants.c_ref)))
-
-    return D_ndim, sigma_ndim, therm_fac, tp0, Dref

From 987323984763aaf3cb513d20604bfe6ee69c2f7d Mon Sep 17 00:00:00 2001
From: Dan Cogswell <cogswell@mit.edu>
Date: Tue, 28 Jun 2022 15:38:14 -0400
Subject: [PATCH 44/57] Reverses formatting changes to regression test configs.

---
 tests/baseConfigs/params_system.cfg                             | 2 +-
 tests/ref_outputs/benchmark_Fuller94/params_system.cfg          | 2 +-
 tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg         | 1 +
 .../benchmark_LIONSIMBA_nonisothermal/params_system.cfg         | 1 +
 tests/ref_outputs/test001/params_system.cfg                     | 1 +
 tests/ref_outputs/test002/params_system.cfg                     | 1 +
 tests/ref_outputs/test003/params_system.cfg                     | 1 +
 tests/ref_outputs/test004/params_system.cfg                     | 1 +
 tests/ref_outputs/test005/params_system.cfg                     | 1 +
 tests/ref_outputs/test006/params_system.cfg                     | 1 +
 tests/ref_outputs/test007/params_system.cfg                     | 1 +
 tests/ref_outputs/test008/params_system.cfg                     | 1 +
 tests/ref_outputs/test009/params_system.cfg                     | 1 +
 tests/ref_outputs/test010/params_system.cfg                     | 1 +
 tests/ref_outputs/test011/params_system.cfg                     | 1 +
 tests/ref_outputs/test012/params_system.cfg                     | 1 +
 tests/ref_outputs/test013/params_system.cfg                     | 1 +
 tests/ref_outputs/test014/params_system.cfg                     | 1 +
 tests/ref_outputs/test015/params_system.cfg                     | 1 +
 tests/ref_outputs/test016/params_system.cfg                     | 1 +
 tests/ref_outputs/test017/params_system.cfg                     | 1 +
 tests/ref_outputs/test018/params_system.cfg                     | 1 +
 tests/ref_outputs/test019/params_system.cfg                     | 1 +
 tests/ref_outputs/test022/params_system.cfg                     | 1 +
 tests/ref_outputs/test023/params_system.cfg                     | 1 +
 25 files changed, 25 insertions(+), 2 deletions(-)

diff --git a/tests/baseConfigs/params_system.cfg b/tests/baseConfigs/params_system.cfg
index f4c69db8..1e4d99fb 100644
--- a/tests/baseConfigs/params_system.cfg
+++ b/tests/baseConfigs/params_system.cfg
@@ -15,7 +15,7 @@ tend = 1.2e3
 tsteps = 35
 relTol = 1e-6
 absTol = 1e-6
-T0 = 298
+T = 298
 randomSeed = true
 seed = 10
 Rser = 0.
diff --git a/tests/ref_outputs/benchmark_Fuller94/params_system.cfg b/tests/ref_outputs/benchmark_Fuller94/params_system.cfg
index cd7acfa5..a19ecd84 100644
--- a/tests/ref_outputs/benchmark_Fuller94/params_system.cfg
+++ b/tests/ref_outputs/benchmark_Fuller94/params_system.cfg
@@ -95,4 +95,4 @@ SMset = LiClO4_PC
 n = 1
 sp = -1
 Dp = 2.2e-10
-Dm = 2.94e-10
+Dm = 2.94e-10
\ No newline at end of file
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
index ae142ac6..f1dd10b2 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA/params_system.cfg
@@ -75,3 +75,4 @@ n = 1
 sp = -1
 Dp = 7.5e-10
 Dm = 7.5e-10
+
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
index 5663f59a..a7c6ee3b 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal/params_system.cfg
@@ -75,3 +75,4 @@ n = 1
 sp = -1
 Dp = 7.5e-10
 Dm = 7.5e-10
+
diff --git a/tests/ref_outputs/test001/params_system.cfg b/tests/ref_outputs/test001/params_system.cfg
index 526fb7b1..d1058292 100644
--- a/tests/ref_outputs/test001/params_system.cfg
+++ b/tests/ref_outputs/test001/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test002/params_system.cfg b/tests/ref_outputs/test002/params_system.cfg
index 526fb7b1..d1058292 100644
--- a/tests/ref_outputs/test002/params_system.cfg
+++ b/tests/ref_outputs/test002/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test003/params_system.cfg b/tests/ref_outputs/test003/params_system.cfg
index 526fb7b1..d1058292 100644
--- a/tests/ref_outputs/test003/params_system.cfg
+++ b/tests/ref_outputs/test003/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test004/params_system.cfg b/tests/ref_outputs/test004/params_system.cfg
index 526fb7b1..d1058292 100644
--- a/tests/ref_outputs/test004/params_system.cfg
+++ b/tests/ref_outputs/test004/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test005/params_system.cfg b/tests/ref_outputs/test005/params_system.cfg
index adfcf40e..b921f950 100644
--- a/tests/ref_outputs/test005/params_system.cfg
+++ b/tests/ref_outputs/test005/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test006/params_system.cfg b/tests/ref_outputs/test006/params_system.cfg
index fff90dce..dbaff3d8 100644
--- a/tests/ref_outputs/test006/params_system.cfg
+++ b/tests/ref_outputs/test006/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test007/params_system.cfg b/tests/ref_outputs/test007/params_system.cfg
index d7e4e4a7..81d0f53f 100644
--- a/tests/ref_outputs/test007/params_system.cfg
+++ b/tests/ref_outputs/test007/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test008/params_system.cfg b/tests/ref_outputs/test008/params_system.cfg
index f7b9953b..1136ede5 100644
--- a/tests/ref_outputs/test008/params_system.cfg
+++ b/tests/ref_outputs/test008/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test009/params_system.cfg b/tests/ref_outputs/test009/params_system.cfg
index 526fb7b1..d1058292 100644
--- a/tests/ref_outputs/test009/params_system.cfg
+++ b/tests/ref_outputs/test009/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test010/params_system.cfg b/tests/ref_outputs/test010/params_system.cfg
index 379ffc11..93c143d5 100644
--- a/tests/ref_outputs/test010/params_system.cfg
+++ b/tests/ref_outputs/test010/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test011/params_system.cfg b/tests/ref_outputs/test011/params_system.cfg
index 15684d81..5f64e868 100644
--- a/tests/ref_outputs/test011/params_system.cfg
+++ b/tests/ref_outputs/test011/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test012/params_system.cfg b/tests/ref_outputs/test012/params_system.cfg
index 6e31902b..1b761005 100644
--- a/tests/ref_outputs/test012/params_system.cfg
+++ b/tests/ref_outputs/test012/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test013/params_system.cfg b/tests/ref_outputs/test013/params_system.cfg
index 32d77dcd..eb0fbca5 100644
--- a/tests/ref_outputs/test013/params_system.cfg
+++ b/tests/ref_outputs/test013/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test014/params_system.cfg b/tests/ref_outputs/test014/params_system.cfg
index d000fbbb..c95e2be5 100644
--- a/tests/ref_outputs/test014/params_system.cfg
+++ b/tests/ref_outputs/test014/params_system.cfg
@@ -73,3 +73,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test015/params_system.cfg b/tests/ref_outputs/test015/params_system.cfg
index 97171e8d..331548f2 100644
--- a/tests/ref_outputs/test015/params_system.cfg
+++ b/tests/ref_outputs/test015/params_system.cfg
@@ -73,3 +73,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test016/params_system.cfg b/tests/ref_outputs/test016/params_system.cfg
index 6c4d00b0..39f87aa9 100644
--- a/tests/ref_outputs/test016/params_system.cfg
+++ b/tests/ref_outputs/test016/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test017/params_system.cfg b/tests/ref_outputs/test017/params_system.cfg
index 20b382d1..4f864190 100644
--- a/tests/ref_outputs/test017/params_system.cfg
+++ b/tests/ref_outputs/test017/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test018/params_system.cfg b/tests/ref_outputs/test018/params_system.cfg
index 36811c58..789c71ce 100644
--- a/tests/ref_outputs/test018/params_system.cfg
+++ b/tests/ref_outputs/test018/params_system.cfg
@@ -73,3 +73,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test019/params_system.cfg b/tests/ref_outputs/test019/params_system.cfg
index 1a5a6d8a..7b91784c 100644
--- a/tests/ref_outputs/test019/params_system.cfg
+++ b/tests/ref_outputs/test019/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test022/params_system.cfg b/tests/ref_outputs/test022/params_system.cfg
index c3b5c9ad..4fe811c3 100644
--- a/tests/ref_outputs/test022/params_system.cfg
+++ b/tests/ref_outputs/test022/params_system.cfg
@@ -78,3 +78,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+
diff --git a/tests/ref_outputs/test023/params_system.cfg b/tests/ref_outputs/test023/params_system.cfg
index 32d77dcd..eb0fbca5 100644
--- a/tests/ref_outputs/test023/params_system.cfg
+++ b/tests/ref_outputs/test023/params_system.cfg
@@ -76,3 +76,4 @@ n = 1
 sp = -1
 Dp = 2.2e-10
 Dm = 2.94e-10
+

From f46c126478c42c24815f2bd4acc9d579bb574111 Mon Sep 17 00:00:00 2001
From: Dan Cogswell <cogswell@mit.edu>
Date: Fri, 1 Jul 2022 18:52:55 -0400
Subject: [PATCH 45/57] Entropy heat generation set to false by default.

---
 mpet/config/schemas.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index e7b9f678..8d35ca68 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -125,7 +125,7 @@ def tobool(value):
                                  Optional('k_h_s', default=0.2): Use(float),
                                  Optional('h_h', default=500): Use(float),
                                  Optional('sigma_l', default=500): Use(float),
-                                 Optional('ent_heat_gen', default=True): Use(tobool)},
+                                 Optional('ent_heat_gen', default=False): Use(tobool)},
           'Electrolyte': {'c0': Use(float),
                           'zp': Use(int),
                           'zm': And(Use(int), lambda x: x < 0),

From 14de592faa5baee08d128ae214fab9db99a93590 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 6 Jul 2022 12:27:39 -0400
Subject: [PATCH 46/57] changed name of ent_heat_gen to entropy_heat_gen

---
 configs/params_system.cfg                                     | 2 +-
 mpet/config/schemas.py                                        | 2 +-
 mpet/mod_electrodes.py                                        | 4 ++--
 .../params_system.cfg                                         | 2 +-
 4 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index d70336b3..28003a04 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -151,7 +151,7 @@ k_h_s = 0.16
 sigma_l = 500
 # Includes temperature dependence of entropic heat generation if true, does not include
 # if false
-ent_heat_gen = False
+entropy_heat_gen = False
 
 [Geometry]
 # Thicknesses, m
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index 8d35ca68..856749a8 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -125,7 +125,7 @@ def tobool(value):
                                  Optional('k_h_s', default=0.2): Use(float),
                                  Optional('h_h', default=500): Use(float),
                                  Optional('sigma_l', default=500): Use(float),
-                                 Optional('ent_heat_gen', default=False): Use(tobool)},
+                                 Optional('entropy_heat_gen', default=False): Use(tobool)},
           'Electrolyte': {'c0': Use(float),
                           'zp': Use(int),
                           'zm': And(Use(int), lambda x: x < 0),
diff --git a/mpet/mod_electrodes.py b/mpet/mod_electrodes.py
index d3871ebc..46060a23 100644
--- a/mpet/mod_electrodes.py
+++ b/mpet/mod_electrodes.py
@@ -171,7 +171,7 @@ def DeclareEquations(self):
 
         # Define average rate of heat generation
         eq = self.CreateEquation("q_rxn_bar")
-        if self.config["ent_heat_gen"]:
+        if self.config["entropy_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - 0.5 * self.dcbar1dt() * \
                 (eta1 - self.T_lyte()*(np.log(c_surf1/(1-c_surf1))-1/self.c_lyte())) \
                 - 0.5 * self.dcbar2dt() * (eta2 - self.T_lyte()
@@ -420,7 +420,7 @@ def DeclareEquations(self):
 
         # Define average rate of heat generation
         eq = self.CreateEquation("q_rxn_bar")
-        if self.config["ent_heat_gen"]:
+        if self.config["entropy_heat_gen"]:
             eq.Residual = self.q_rxn_bar() - self.dcbardt() * \
                 (eta - self.T_lyte()*(np.log(c_surf/(1-c_surf))-1/self.c_lyte()))
         else:
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
index 9fa7ed5b..f72bdc09 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
@@ -75,7 +75,7 @@ k_h_c = 2.1
 k_h_a = 1.7
 k_h_s = 0.16
 sigma_l = 500
-ent_heat_gen = False
+entropy_heat_gen = False
 
 [Electrolyte]
 c0 = 1000

From b4feee45fa777ed407f812dfc4861fa7a6867a3e Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Wed, 13 Jul 2022 16:05:15 -0400
Subject: [PATCH 47/57] removed temperature boundary condition variables and
 replaced with initial temperature

---
 mpet/mod_cell.py | 11 +----------
 mpet/sim.py      |  2 --
 2 files changed, 1 insertion(+), 12 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index f9b79d45..baf81b27 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -119,10 +119,6 @@ def __init__(self, config, Name, Parent=None, Description=""):
             self.c_lyteGP_L = dae.daeVariable("c_lyteGP_L", conc_t, self, "c_lyte left BC GP")
             self.phi_lyteGP_L = dae.daeVariable(
                 "phi_lyteGP_L", elec_pot_t, self, "phi_lyte left BC GP")
-            self.T_lyteGP_L = dae.daeVariable(
-                "T_lyteGP_L", temp_t, self, "T_lyte left BC GP")
-            self.T_lyteGP_R = dae.daeVariable(
-                "T_lyteGP_R", temp_t, self, "T_lyte left BC GP")
         self.phi_applied = dae.daeVariable(
             "phi_applied", elec_pot_t, self,
             "Overall battery voltage (at anode current collector)")
@@ -343,7 +339,7 @@ def DeclareEquations(self):
             # Ghost points on the left and no-gradients on the right
             ctmp = np.hstack((self.c_lyteGP_L(), cvec, cvec[-1]))
             # temperature uses a constant boundary condition
-            Ttmp = np.hstack((self.T_lyteGP_L(), Tvec, self.T_lyteGP_R()))
+            Ttmp = np.hstack((config["T"], Tvec, config["T"]))
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
 
             Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc,
@@ -354,8 +350,6 @@ def DeclareEquations(self):
             # 2) assume we have a Li foil with BV kinetics and the specified rate constant
             eqC = self.CreateEquation("GhostPointC_L")
             eqP = self.CreateEquation("GhostPointP_L")
-            eqTL = self.CreateEquation("GhostPointT_L")
-            eqTR = self.CreateEquation("GhostPointT_R")
             if 'a' not in config["trodes"]:
                 # Concentration BC from mass flux
                 eqC.Residual = Nm_edges[0]
@@ -387,9 +381,6 @@ def DeclareEquations(self):
             else:
                 eqC.Residual = ctmp[0] - ctmp[1]
                 eqP.Residual = phitmp[0] - phitmp[1]
-            # boundary equation for temperature variables. per volume
-            eqTL.Residual = Ttmp[0] - config["T"]
-            eqTR.Residual = Ttmp[-1] - config["T"]
 
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
diff --git a/mpet/sim.py b/mpet/sim.py
index 9fc31eed..bdc3b075 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -118,8 +118,6 @@ def SetUpVariables(self):
             if not self.m.SVsim:
                 self.m.c_lyteGP_L.SetInitialGuess(config["c0"])
                 self.m.phi_lyteGP_L.SetInitialGuess(0)
-                self.m.T_lyteGP_L.SetInitialGuess(config["T"])
-                self.m.T_lyteGP_R.SetInitialGuess(config["T"])
 
             # Separator electrolyte initialization
             if config["have_separator"]:

From 96435ac655efc70ee985865094f207adbffe8104 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 18 Jul 2022 13:05:05 -0400
Subject: [PATCH 48/57] removed sigma_l from input parameters (already known
 for dilute solution model)

---
 configs/params_system.cfg                     |   3 -
 mpet/config/configuration.py                  |   1 -
 mpet/config/schemas.py                        |   1 -
 mpet/mod_cell.py                              |   8 +-
 .../params_system.cfg                         |   2 +-
 .../sim_output/commit.diff                    | 539 ++++++++++++++++++
 .../sim_output/daetools_config_options.txt    |   3 +-
 .../sim_output/input_dict_anode.p             | Bin 2086 -> 1841 bytes
 .../sim_output/input_dict_cathode.p           | Bin 2088 -> 1843 bytes
 .../sim_output/input_dict_derived_values.p    | Bin 691 -> 575 bytes
 .../sim_output/input_dict_system.p            | Bin 3798 -> 3282 bytes
 .../sim_output/output_data.mat                | Bin 106304 -> 105760 bytes
 .../sim_output/run_info.txt                   |   6 +-
 13 files changed, 552 insertions(+), 11 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index 28003a04..b5498128 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -146,9 +146,6 @@ h_h = 2e4
 k_h_c = 2.1
 k_h_a = 1.7
 k_h_s = 0.16
-# Conductivity in electrolyte solution (only used for dilute electrolyte model), (S/m)
-# For Stefan-Maxwell concentrated electrolyte, input from props_elyte.py
-sigma_l = 500
 # Includes temperature dependence of entropic heat generation if true, does not include
 # if false
 entropy_heat_gen = False
diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index b5cebed2..794cc70a 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -481,7 +481,6 @@ def _scale_system_parameters(self, theoretical_1C_current):
         self['T'] = self['T'] / constants.T_ref
         self['Rser'] = self['Rser'] / self['Rser_ref']
         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
-        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
         if self['Dp'] is not None:
             self['Dp'] = self['Dp'] / self['D_ref']
         if self['Dm'] is not None:
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index 856749a8..fa7b6cd8 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -124,7 +124,6 @@ def tobool(value):
                                  Optional('k_h_a', default=0.2): Use(float),
                                  Optional('k_h_s', default=0.2): Use(float),
                                  Optional('h_h', default=500): Use(float),
-                                 Optional('sigma_l', default=500): Use(float),
                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
           'Electrolyte': {'c0': Use(float),
                           'zp': Use(int),
diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index baf81b27..6b7d22ba 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -607,7 +607,13 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
     q_ohmic = 0
 
     if config["elyteModelType"] == "dilute":
-        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
+        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
+
+        # Get porosity at cell edges using weighted harmonic mean
+        Dp = eps_o_tau[1:-1] * config["Dp"]
+        Dm = eps_o_tau[1:-1] * config["Dm"]
+        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_edges_int)/dx) - \
+            (nup*zp ** 2*Dp + num*zm**2*Dm)/T_mid*c_mid
     elif config["elyteModelType"] == "SM":
         SMset = config["SMset"]
         elyte_function = utils.import_function(config["SMset_filename"], SMset,
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
index f72bdc09..5c291691 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
@@ -16,6 +16,7 @@ relTol = 1e-6
 absTol = 1e-6
 T = 323
 randomSeed = false
+nonisothermal = true
 seed = 0
 Rser = 0.
 Nvol_c = 10
@@ -74,7 +75,6 @@ h_h = 10
 k_h_c = 2.1
 k_h_a = 1.7
 k_h_s = 0.16
-sigma_l = 500
 entropy_heat_gen = False
 
 [Electrolyte]
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
index 8b137891..d77809ba 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
@@ -1 +1,540 @@
+diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
+index b5cebed..794cc70 100644
+--- a/mpet/config/configuration.py
++++ b/mpet/config/configuration.py
+@@ -481,7 +481,6 @@ class Config:
+         self['T'] = self['T'] / constants.T_ref
+         self['Rser'] = self['Rser'] / self['Rser_ref']
+         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
+-        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
+         if self['Dp'] is not None:
+             self['Dp'] = self['Dp'] / self['D_ref']
+         if self['Dm'] is not None:
+diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
+index 856749a..fa7b6cd 100644
+--- a/mpet/config/schemas.py
++++ b/mpet/config/schemas.py
+@@ -124,7 +124,6 @@ system = {'Sim Params': {'profileType': lambda x:
+                                  Optional('k_h_a', default=0.2): Use(float),
+                                  Optional('k_h_s', default=0.2): Use(float),
+                                  Optional('h_h', default=500): Use(float),
+-                                 Optional('sigma_l', default=500): Use(float),
+                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
+           'Electrolyte': {'c0': Use(float),
+                           'zp': Use(int),
+diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
+index baf81b2..c85979a 100644
+--- a/mpet/mod_cell.py
++++ b/mpet/mod_cell.py
+@@ -607,7 +607,13 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
+     q_ohmic = 0
+ 
+     if config["elyteModelType"] == "dilute":
+-        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
++        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
++
++        # Get porosity at cell edges using weighted harmonic mean
++        Dp = eps_o_tau[1:-1] * config["Dp"]
++        Dm = eps_o_tau[1:-1] * config["Dm"]
++        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_edges_int)/dx) - (nup*zp
++                       ** 2*Dp + num*zm**2*Dm)/T_mid*c_mid
+     elif config["elyteModelType"] == "SM":
+         SMset = config["SMset"]
+         elyte_function = utils.import_function(config["SMset_filename"], SMset,
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+index f72bdc0..5c29169 100644
+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+@@ -16,6 +16,7 @@ relTol = 1e-6
+ absTol = 1e-6
+ T = 323
+ randomSeed = false
++nonisothermal = true
+ seed = 0
+ Rser = 0.
+ Nvol_c = 10
+@@ -74,7 +75,6 @@ h_h = 10
+ k_h_c = 2.1
+ k_h_a = 1.7
+ k_h_s = 0.16
+-sigma_l = 500
+ entropy_heat_gen = False
+ 
+ [Electrolyte]
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+index 8b13789..d8e49fc 100644
+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+@@ -1 +1,418 @@
++diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
++index b5cebed..794cc70 100644
++--- a/mpet/config/configuration.py
+++++ b/mpet/config/configuration.py
++@@ -481,7 +481,6 @@ class Config:
++         self['T'] = self['T'] / constants.T_ref
++         self['Rser'] = self['Rser'] / self['Rser_ref']
++         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
++-        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
++         if self['Dp'] is not None:
++             self['Dp'] = self['Dp'] / self['D_ref']
++         if self['Dm'] is not None:
++diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
++index 856749a..994875f 100644
++--- a/mpet/config/schemas.py
+++++ b/mpet/config/schemas.py
++@@ -114,17 +114,16 @@ system = {'Sim Params': {'profileType': lambda x:
++                        'BruggExp_c': Use(float),
++                        'BruggExp_a': Use(float),
++                        'BruggExp_s': Use(float)},
++-          'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
++-                                 Optional('cp_a', default=1e8): Use(float),
++-                                 Optional('cp_s', default=1e8): Use(float),
++-                                 Optional('rhom_c', default=0.2): Use(float),
++-                                 Optional('rhom_a', default=0.2): Use(float),
++-                                 Optional('rhom_s', default=0.2): Use(float),
++-                                 Optional('k_h_c', default=0.2): Use(float),
++-                                 Optional('k_h_a', default=0.2): Use(float),
++-                                 Optional('k_h_s', default=0.2): Use(float),
++-                                 Optional('h_h', default=500): Use(float),
++-                                 Optional('sigma_l', default=500): Use(float),
+++          'Thermal Parameters': {Optional('cp_c', default=0): Use(float),
+++                                 Optional('cp_a', default=0): Use(float),
+++                                 Optional('cp_s', default=0): Use(float),
+++                                 Optional('rhom_c', default=0): Use(float),
+++                                 Optional('rhom_a', default=0): Use(float),
+++                                 Optional('rhom_s', default=0): Use(float),
+++                                 Optional('k_h_c', default=0): Use(float),
+++                                 Optional('k_h_a', default=0): Use(float),
+++                                 Optional('k_h_s', default=0): Use(float),
+++                                 Optional('h_h', default=0): Use(float),
++                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
++           'Electrolyte': {'c0': Use(float),
++                           'zp': Use(int),
++diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
++index baf81b2..8644a95 100644
++--- a/mpet/mod_cell.py
+++++ b/mpet/mod_cell.py
++@@ -607,7 +607,21 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
++     q_ohmic = 0
++ 
++     if config["elyteModelType"] == "dilute":
++-        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
+++        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
+++        dxd1 = disc["dxd1"]
+++        eps_o_tau = disc["eps_o_tau"]
+++
+++        # Get concentration at cell edges using weighted mean
+++        wt = utils.pad_vec(disc["dxvec"])
+++        c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
+++        T_edges_int = utils.weighted_linear_mean(T_lyte, wt)
+++
+++        # Get porosity at cell edges using weighted harmonic mean
+++        eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
+++        Dp = eps_o_tau_edges * config["Dp"]
+++        Dm = eps_o_tau_edges * config["Dm"] 
+++        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
+++                       ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int
++     elif config["elyteModelType"] == "SM":
++         SMset = config["SMset"]
++         elyte_function = utils.import_function(config["SMset_filename"], SMset,
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++index f72bdc0..5c29169 100644
++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++@@ -16,6 +16,7 @@ relTol = 1e-6
++ absTol = 1e-6
++ T = 323
++ randomSeed = false
+++nonisothermal = true
++ seed = 0
++ Rser = 0.
++ Nvol_c = 10
++@@ -74,7 +75,6 @@ h_h = 10
++ k_h_c = 2.1
++ k_h_a = 1.7
++ k_h_s = 0.16
++-sigma_l = 500
++ entropy_heat_gen = False
++ 
++ [Electrolyte]
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
++index 8b13789..706c81d 100644
++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
++@@ -1 +1,268 @@
+++diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
+++index b5cebed..cda04bf 100644
+++--- a/mpet/config/configuration.py
++++++ b/mpet/config/configuration.py
+++@@ -481,7 +481,10 @@ class Config:
+++         self['T'] = self['T'] / constants.T_ref
+++         self['Rser'] = self['Rser'] / self['Rser_ref']
+++         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
+++-        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
++++        #if self['nonisothermal']:
++++        #     if self['h_h'] == 0:
++++        #        raise Exception("Please provide all nonisothermal parameters for " + trode + " and ensure they are nonzero")
++++
+++         if self['Dp'] is not None:
+++             self['Dp'] = self['Dp'] / self['D_ref']
+++         if self['Dm'] is not None:
+++@@ -511,6 +514,10 @@ class Config:
+++             self['cp'][trode] = self['cp'][trode] / \
+++                 (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
+++             self['rhom'][trode] = self['rhom'][trode] / self['rho_ref']
++++            #if self['nonisothermal']:
++++            #    if self['k_h'][trode] == 0 or self['cp'][trode] == 0 or self['rhom'][trode] == 0:
++++            #        raise Exception("Please provide all nonisothermal parameters for " + trode + " and ensure they are nonzero")
++++
+++ 
+++             if self[trode, 'lambda'] is not None:
+++                 self[trode, 'lambda'] = self[trode, 'lambda'] / kT
+++@@ -528,6 +535,10 @@ class Config:
+++             self['cp']['s'] = self['cp']['s'] / \
+++                 (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
+++             self['rhom']['s'] = self['rhom']['s'] / self['rho_ref']
++++            #if self['nonisothermal']:
++++            #    if self['rhom']['s'] == 0 or self['cp']['s'] == 0 or self['rhom']['s'] == 0:
++++            #        raise Exception("Please provide all nonisothermal parameters for the separator and ensure they are nonzero")
++++
+++ 
+++     def _scale_macroscopic_parameters(self, Vref):
+++         """
+++diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
+++index 856749a..994875f 100644
+++--- a/mpet/config/schemas.py
++++++ b/mpet/config/schemas.py
+++@@ -114,17 +114,16 @@ system = {'Sim Params': {'profileType': lambda x:
+++                        'BruggExp_c': Use(float),
+++                        'BruggExp_a': Use(float),
+++                        'BruggExp_s': Use(float)},
+++-          'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
+++-                                 Optional('cp_a', default=1e8): Use(float),
+++-                                 Optional('cp_s', default=1e8): Use(float),
+++-                                 Optional('rhom_c', default=0.2): Use(float),
+++-                                 Optional('rhom_a', default=0.2): Use(float),
+++-                                 Optional('rhom_s', default=0.2): Use(float),
+++-                                 Optional('k_h_c', default=0.2): Use(float),
+++-                                 Optional('k_h_a', default=0.2): Use(float),
+++-                                 Optional('k_h_s', default=0.2): Use(float),
+++-                                 Optional('h_h', default=500): Use(float),
+++-                                 Optional('sigma_l', default=500): Use(float),
++++          'Thermal Parameters': {Optional('cp_c', default=0): Use(float),
++++                                 Optional('cp_a', default=0): Use(float),
++++                                 Optional('cp_s', default=0): Use(float),
++++                                 Optional('rhom_c', default=0): Use(float),
++++                                 Optional('rhom_a', default=0): Use(float),
++++                                 Optional('rhom_s', default=0): Use(float),
++++                                 Optional('k_h_c', default=0): Use(float),
++++                                 Optional('k_h_a', default=0): Use(float),
++++                                 Optional('k_h_s', default=0): Use(float),
++++                                 Optional('h_h', default=0): Use(float),
+++                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
+++           'Electrolyte': {'c0': Use(float),
+++                           'zp': Use(int),
+++diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
+++index baf81b2..8644a95 100644
+++--- a/mpet/mod_cell.py
++++++ b/mpet/mod_cell.py
+++@@ -607,7 +607,21 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
+++     q_ohmic = 0
+++ 
+++     if config["elyteModelType"] == "dilute":
+++-        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
++++        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
++++        dxd1 = disc["dxd1"]
++++        eps_o_tau = disc["eps_o_tau"]
++++
++++        # Get concentration at cell edges using weighted mean
++++        wt = utils.pad_vec(disc["dxvec"])
++++        c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
++++        T_edges_int = utils.weighted_linear_mean(T_lyte, wt)
++++
++++        # Get porosity at cell edges using weighted harmonic mean
++++        eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
++++        Dp = eps_o_tau_edges * config["Dp"]
++++        Dm = eps_o_tau_edges * config["Dm"] 
++++        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
++++                       ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int
+++     elif config["elyteModelType"] == "SM":
+++         SMset = config["SMset"]
+++         elyte_function = utils.import_function(config["SMset_filename"], SMset,
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++index f72bdc0..5c29169 100644
+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++@@ -16,6 +16,7 @@ relTol = 1e-6
+++ absTol = 1e-6
+++ T = 323
+++ randomSeed = false
++++nonisothermal = true
+++ seed = 0
+++ Rser = 0.
+++ Nvol_c = 10
+++@@ -74,7 +75,6 @@ h_h = 10
+++ k_h_c = 2.1
+++ k_h_a = 1.7
+++ k_h_s = 0.16
+++-sigma_l = 500
+++ entropy_heat_gen = False
+++ 
+++ [Electrolyte]
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+++index 8b13789..c406ea3 100644
+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+++@@ -1 +1,92 @@
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++++index f72bdc0..5c29169 100644
++++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++++@@ -16,6 +16,7 @@ relTol = 1e-6
++++ absTol = 1e-6
++++ T = 323
++++ randomSeed = false
+++++nonisothermal = true
++++ seed = 0
++++ Rser = 0.
++++ Nvol_c = 10
++++@@ -74,7 +75,6 @@ h_h = 10
++++ k_h_c = 2.1
++++ k_h_a = 1.7
++++ k_h_s = 0.16
++++-sigma_l = 500
++++ entropy_heat_gen = False
++++ 
++++ [Electrolyte]
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
++++index 8b13789..76248ff 100644
++++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
++++@@ -1 +1,13 @@
+++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++++index f72bdc0..dfb8777 100644
+++++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
++++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
+++++@@ -16,6 +16,7 @@ relTol = 1e-6
+++++ absTol = 1e-6
+++++ T = 323
+++++ randomSeed = false
++++++nonisothermal = true
+++++ seed = 0
+++++ Rser = 0.
+++++ Nvol_c = 10
++++ 
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
++++index 5b8dc25..7320f92 100644
++++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
++++@@ -10,7 +10,8 @@
++++             "printInfo": "false",
++++             "nodes": {
++++                 "useNodeMemoryPools": "false",
++++-                "deleteNodesThreshold": "1000000"
+++++                "deleteNodesThreshold": "1000000",
+++++                "significantDecimalsForConstantsHash": "10"
++++             },
++++             "equations": {
++++                 "info": [
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
++++index 4bd86ab..1af2113 100644
++++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
++++index 73014a3..da9df05 100644
++++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
++++index 9ccd6ef..4b126b3 100644
++++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
++++index df48508..fcb64ff 100644
++++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
++++index 3689345..9a21ede 100644
++++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
++++index ad28d23..73fa61f 100644
++++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
++++@@ -1,11 +1,11 @@
++++ mpet version:
++++-0.1.7
+++++0.1.8
++++ 
++++ branch name:
++++ feature/temperature_effects
++++ 
++++ commit hash:
++++-ad7fe99
+++++b4feee4
++++ 
++++ to run, from the root repo directory, copy relevant files there,
++++ edit input_params_system.cfg to point to correct material
++++@@ -14,4 +14,4 @@ $ git checkout [commit hash]
++++ $ patch -p1 < commit.diff:
++++ $ python[3] mpetrun.py input_params_system.cfg
++++ 
++++-Total run time: 0.6181278228759766 s
+++++Total run time: 0.6214299201965332 s
+++ 
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+++index 5b8dc25..7320f92 100644
+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+++@@ -10,7 +10,8 @@
+++             "printInfo": "false",
+++             "nodes": {
+++                 "useNodeMemoryPools": "false",
+++-                "deleteNodesThreshold": "1000000"
++++                "deleteNodesThreshold": "1000000",
++++                "significantDecimalsForConstantsHash": "10"
+++             },
+++             "equations": {
+++                 "info": [
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
+++index 4bd86ab..8516ece 100644
+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
+++index 73014a3..fdd7046 100644
+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
+++index 9ccd6ef..4b126b3 100644
+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
+++index df48508..b042b1d 100644
+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
+++index 3689345..6c6ae31 100644
+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+++index ad28d23..5675ed3 100644
+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+++@@ -1,11 +1,11 @@
+++ mpet version:
+++-0.1.7
++++0.1.8
+++ 
+++ branch name:
+++ feature/temperature_effects
+++ 
+++ commit hash:
+++-ad7fe99
++++b4feee4
+++ 
+++ to run, from the root repo directory, copy relevant files there,
+++ edit input_params_system.cfg to point to correct material
+++@@ -14,4 +14,4 @@ $ git checkout [commit hash]
+++ $ patch -p1 < commit.diff:
+++ $ python[3] mpetrun.py input_params_system.cfg
+++ 
+++-Total run time: 0.6181278228759766 s
++++Total run time: 0.6859793663024902 s
++ 
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
++index 5b8dc25..7320f92 100644
++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
++@@ -10,7 +10,8 @@
++             "printInfo": "false",
++             "nodes": {
++                 "useNodeMemoryPools": "false",
++-                "deleteNodesThreshold": "1000000"
+++                "deleteNodesThreshold": "1000000",
+++                "significantDecimalsForConstantsHash": "10"
++             },
++             "equations": {
++                 "info": [
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
++index 4bd86ab..a075d48 100644
++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
++index 73014a3..e831718 100644
++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
++index 9ccd6ef..0ba05e8 100644
++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
++index df48508..2fe54a4 100644
++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
++index 3689345..f858082 100644
++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
++index ad28d23..09df22b 100644
++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
++@@ -1,11 +1,11 @@
++ mpet version:
++-0.1.7
+++0.1.8
++ 
++ branch name:
++ feature/temperature_effects
++ 
++ commit hash:
++-ad7fe99
+++b4feee4
++ 
++ to run, from the root repo directory, copy relevant files there,
++ edit input_params_system.cfg to point to correct material
++@@ -14,4 +14,4 @@ $ git checkout [commit hash]
++ $ patch -p1 < commit.diff:
++ $ python[3] mpetrun.py input_params_system.cfg
++ 
++-Total run time: 0.6181278228759766 s
+++Total run time: 0.6945881843566895 s
+ 
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+index 5b8dc25..7320f92 100644
+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+@@ -10,7 +10,8 @@
+             "printInfo": "false",
+             "nodes": {
+                 "useNodeMemoryPools": "false",
+-                "deleteNodesThreshold": "1000000"
++                "deleteNodesThreshold": "1000000",
++                "significantDecimalsForConstantsHash": "10"
+             },
+             "equations": {
+                 "info": [
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
+index 4bd86ab..fd6b7e2 100644
+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
+index 73014a3..c2013e4 100644
+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
+index 9ccd6ef..0ba05e8 100644
+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
+index df48508..81ca781 100644
+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
+index 3689345..3e26338 100644
+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+index ad28d23..80c55f3 100644
+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+@@ -1,11 +1,11 @@
+ mpet version:
+-0.1.7
++0.1.8
+ 
+ branch name:
+ feature/temperature_effects
+ 
+ commit hash:
+-ad7fe99
++b4feee4
+ 
+ to run, from the root repo directory, copy relevant files there,
+ edit input_params_system.cfg to point to correct material
+@@ -14,4 +14,4 @@ $ git checkout [commit hash]
+ $ patch -p1 < commit.diff:
+ $ python[3] mpetrun.py input_params_system.cfg
+ 
+-Total run time: 0.6181278228759766 s
++Total run time: 0.6275632381439209 s
 
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
index 5b8dc25f..7320f92e 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
@@ -10,7 +10,8 @@
             "printInfo": "false",
             "nodes": {
                 "useNodeMemoryPools": "false",
-                "deleteNodesThreshold": "1000000"
+                "deleteNodesThreshold": "1000000",
+                "significantDecimalsForConstantsHash": "10"
             },
             "equations": {
                 "info": [
diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
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diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
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diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
index ad28d23b..32f6ed15 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
@@ -1,11 +1,11 @@
 mpet version:
-0.1.7
+0.1.8
 
 branch name:
 feature/temperature_effects
 
 commit hash:
-ad7fe99
+b4feee4
 
 to run, from the root repo directory, copy relevant files there,
 edit input_params_system.cfg to point to correct material
@@ -14,4 +14,4 @@ $ git checkout [commit hash]
 $ patch -p1 < commit.diff:
 $ python[3] mpetrun.py input_params_system.cfg
 
-Total run time: 0.6181278228759766 s
+Total run time: 0.6372764110565186 s

From 553979e44d68e03fbbe92c0a6422c837f3ac234c Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 18 Jul 2022 14:57:18 -0400
Subject: [PATCH 49/57] added checking to see if nonisothermal parameters are
 input

---
 configs/params_system.cfg    |  4 ++--
 mpet/config/configuration.py | 11 +++++++++++
 mpet/config/schemas.py       | 20 ++++++++++----------
 3 files changed, 23 insertions(+), 12 deletions(-)

diff --git a/configs/params_system.cfg b/configs/params_system.cfg
index b5498128..d0b49ea6 100644
--- a/configs/params_system.cfg
+++ b/configs/params_system.cfg
@@ -133,11 +133,11 @@ G_stddev_a = 0
 [Thermal Parameters]
 # Heat capacity of anode, cathode, electrolyte material in J/(kg*K).
 cp_c = 700
-cp_l = 700
+cp_s = 700
 cp_a = 700
 # Mass density of anode, cathode, and electrolyte materialin kg/m^3.
 rhom_c = 2500
-rhom_l = 1100
+rhom_s = 1100
 rhom_a = 2500
 # Heat transfer coefficient with the cell separator (W/(m^2*K))
 h_h = 2e4
diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
index 794cc70a..da8b9dc6 100644
--- a/mpet/config/configuration.py
+++ b/mpet/config/configuration.py
@@ -510,6 +510,12 @@ def _scale_electrode_parameters(self):
             self['cp'][trode] = self['cp'][trode] / \
                 (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
             self['rhom'][trode] = self['rhom'][trode] / self['rho_ref']
+            if self['nonisothermal']:
+                if self['rhom'][trode] == 0 or self['cp'][trode] == 0 or self['k_h'][trode] == 0:
+                    raise Exception(
+                        "Please provide all nonisothermal parameters for the "
+                        + trode
+                        + " electrode and ensure they are nonzero")
 
             if self[trode, 'lambda'] is not None:
                 self[trode, 'lambda'] = self[trode, 'lambda'] / kT
@@ -527,6 +533,11 @@ def _scale_electrode_parameters(self):
             self['cp']['s'] = self['cp']['s'] / \
                 (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
             self['rhom']['s'] = self['rhom']['s'] / self['rho_ref']
+            if self['nonisothermal']:
+                if self['rhom']['s'] == 0 or self['cp']['s'] == 0 or self['k_h']['s'] == 0:
+                    raise Exception(
+                        "Please provide all nonisothermal parameters for the "
+                        + " separator and ensure they are nonzero")
 
     def _scale_macroscopic_parameters(self, Vref):
         """
diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
index fa7b6cd8..994875f0 100644
--- a/mpet/config/schemas.py
+++ b/mpet/config/schemas.py
@@ -114,16 +114,16 @@ def tobool(value):
                        'BruggExp_c': Use(float),
                        'BruggExp_a': Use(float),
                        'BruggExp_s': Use(float)},
-          'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
-                                 Optional('cp_a', default=1e8): Use(float),
-                                 Optional('cp_s', default=1e8): Use(float),
-                                 Optional('rhom_c', default=0.2): Use(float),
-                                 Optional('rhom_a', default=0.2): Use(float),
-                                 Optional('rhom_s', default=0.2): Use(float),
-                                 Optional('k_h_c', default=0.2): Use(float),
-                                 Optional('k_h_a', default=0.2): Use(float),
-                                 Optional('k_h_s', default=0.2): Use(float),
-                                 Optional('h_h', default=500): Use(float),
+          'Thermal Parameters': {Optional('cp_c', default=0): Use(float),
+                                 Optional('cp_a', default=0): Use(float),
+                                 Optional('cp_s', default=0): Use(float),
+                                 Optional('rhom_c', default=0): Use(float),
+                                 Optional('rhom_a', default=0): Use(float),
+                                 Optional('rhom_s', default=0): Use(float),
+                                 Optional('k_h_c', default=0): Use(float),
+                                 Optional('k_h_a', default=0): Use(float),
+                                 Optional('k_h_s', default=0): Use(float),
+                                 Optional('h_h', default=0): Use(float),
                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
           'Electrolyte': {'c0': Use(float),
                           'zp': Use(int),

From 4099edc70607ed63cb0517fb09615c2b71c3b10d Mon Sep 17 00:00:00 2001
From: Dan Cogswell <cogswell@mit.edu>
Date: Mon, 18 Jul 2022 16:38:59 -0400
Subject: [PATCH 50/57] Adds config file for nonisothermal LIONSIMBA benchmark.

---
 configs/params_system_LIONSIMBA.cfg           |   2 +-
 .../params_system_LIONSIMBA_nonisothermal.cfg | 127 ++++++++++++++++++
 2 files changed, 128 insertions(+), 1 deletion(-)
 create mode 100644 configs/params_system_LIONSIMBA_nonisothermal.cfg

diff --git a/configs/params_system_LIONSIMBA.cfg b/configs/params_system_LIONSIMBA.cfg
index baa598b5..a0c4811c 100644
--- a/configs/params_system_LIONSIMBA.cfg
+++ b/configs/params_system_LIONSIMBA.cfg
@@ -102,7 +102,7 @@ num = 1
 # Options: dilute, SM
 elyteModelType = SM
 # Stefan-Maxwell property set, see props_elyte.py file
-SMset = LIONSIMBA_nonisothermal
+SMset = LIONSIMBA_isothermal
 # Reference electrode (defining the electrolyte potential) information:
 # number of electrons transfered in the reaction, 1 for Li/Li+
 n = 1
diff --git a/configs/params_system_LIONSIMBA_nonisothermal.cfg b/configs/params_system_LIONSIMBA_nonisothermal.cfg
new file mode 100644
index 00000000..f5b4eed1
--- /dev/null
+++ b/configs/params_system_LIONSIMBA_nonisothermal.cfg
@@ -0,0 +1,127 @@
+#Cell parameters for nonisothermal benchmark from M. Torchio et al., J. Electrochem. Soc. 163, A1192 (2016).
+# See params_system.cfg for parameter explanations.
+
+[Sim Params]
+# Constant voltage or current or segments of one of them
+# Options: CV, CC, CCsegments, CVsegments
+profileType = CC
+# Battery (dis)charge c-rate (only used for CC), number of capacities / hr
+# (positive for discharge, negative for charge)
+Crate = 1
+#Optional nominal 1C current density for the cell, A/m^2
+1C_current_density = 30
+# Voltage cutoffs, V
+Vmax = 5
+Vmin = 2.5
+# Final time (only used for CV), [s]
+tend = 1.2e3
+# Number disc. in time
+tsteps = 200
+# Numerical Tolerances
+relTol = 1e-6
+absTol = 1e-6
+# Temperature, K
+T = 298
+nonisothermal = true
+# Random seed. Set to true to give a random seed in the simulation
+randomSeed = false
+# Value of the random seed, must be an integer
+seed = 0
+# Series resistance, [Ohm m^2]
+Rser = 0.
+# Cathode, anode, and separator numer disc. in x direction (volumes in electrodes)
+Nvol_c = 10
+Nvol_s = 10
+Nvol_a = 10
+# Number of particles per volume for cathode and anode
+Npart_c = 1
+Npart_a = 1
+
+[Electrodes]
+cathode = params_LiCoO2_LIONSIMBA.cfg
+anode = params_LiC6_LIONSIMBA.cfg
+# Rate constant of the Li foil electrode, A/m^2
+# Used only if Nvol_a = 0
+k0_foil = 1e0
+# Film resistance on the Li foil, Ohm m^2
+Rfilm_foil = 0e-0
+
+[Particles]
+# electrode particle size distribution info, m
+mean_c = 2e-6
+stddev_c = 0
+mean_a = 2e-6
+stddev_a = 0
+# Initial electrode filling fractions
+cs0_c = 0.4995
+cs0_a = 0.8551
+
+[Conductivity]
+# Simulate bulk cathode conductivity (Ohm's Law)?
+simBulkCond_c = true
+simBulkCond_a = true
+# Dimensional conductivity (used if simBulkCond = true), S/m
+sigma_s_c = 412.43
+sigma_s_a = 685.77
+# Simulate particle connectivity losses (Ohm's Law)?
+simPartCond_c = false
+simPartCond_a = false
+# Conductance between particles, S = 1/Ohm
+G_mean_c = 1e-14
+G_stddev_c = 0
+G_mean_a = 1e-14
+G_stddev_a = 0
+
+[Geometry]
+# Thicknesses, m
+L_c = 8e-5
+L_a = 8.8e-5
+L_s = 2.5e-5
+# Volume loading percents of active material (volume fraction of solid
+# that is active material)
+P_L_c = 0.9593
+P_L_a = 0.9367
+# Porosities (liquid volume fraction in each region)
+poros_c = 0.385
+poros_a = 0.485
+poros_s = 0.724
+# Bruggeman exponent (tortuosity = porosity^bruggExp)
+BruggExp_c = -3
+BruggExp_a = -3
+BruggExp_s = -3
+
+[Thermal Parameters]
+# Heat capacity of anode, cathode, electrolyte material in J/(kg*K).
+cp_c = 700
+cp_s = 700
+cp_a = 700
+# Mass density of anode, cathode, and electrolyte materialin kg/m^3.
+rhom_c = 2500
+rhom_s = 1100
+rhom_a = 2500
+# Heat transfer coefficient with the cell separator (W/(m^2*K))
+h_h = 1
+k_h_c = 2.1
+k_h_a = 1.7
+k_h_s = 0.16
+entropy_heat_gen = False
+
+[Electrolyte]
+# Initial electrolyte conc., mol/m^3
+c0 = 1000
+# Cation/anion charge number (e.g. 2, -1 for CaCl_2)
+zp = 1
+zm = -1
+# Cation/anion dissociation number (e.g. 1, 2 for CaCl_2)
+nup = 1
+num = 1
+# Electrolyte model,
+# Options: dilute, SM
+elyteModelType = SM
+# Stefan-Maxwell property set, see props_elyte.py file
+SMset = LIONSIMBA_nonisothermal
+# Reference electrode (defining the electrolyte potential) information:
+# number of electrons transfered in the reaction, 1 for Li/Li+
+n = 1
+# Stoichiometric coefficient of cation, -1 for Li/Li+
+sp = -1

From e16980b7bd278984f3922d5e3474502f1cfdd0c9 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 18 Jul 2022 16:51:45 -0400
Subject: [PATCH 51/57] added maximum temperature plot

---
 bin/mpetplot.py        |  1 +
 mpet/plot/plot_data.py | 21 +++++++++++++++++++++
 2 files changed, 22 insertions(+)

diff --git a/bin/mpetplot.py b/bin/mpetplot.py
index 9c416eb3..7f10e3b0 100755
--- a/bin/mpetplot.py
+++ b/bin/mpetplot.py
@@ -37,6 +37,7 @@
     ('bulkp_c','macroscopic cathode solid phase potential(movie)'),
     ('bulkp_a','macroscopic anode solid phase potential (movie)'),
     ('temp','temperature of full cell (movie)'),
+    ('max_temp','maximum temperature of the full cell'),
     ('text','convert the output to plain text (csv)')
 ])
 
diff --git a/mpet/plot/plot_data.py b/mpet/plot/plot_data.py
index d36596b4..65cc3b77 100644
--- a/mpet/plot/plot_data.py
+++ b/mpet/plot/plot_data.py
@@ -300,6 +300,27 @@ def show_data(indir, plot_type, print_flag, save_flag, data_only, vOut=None, pOu
             fig.savefig("mpet_current.png", bbox_inches="tight")
         return fig, ax
 
+    # Plot maximum temperature profile
+    if plot_type == "max_temp":
+        T_sep, T_anode, T_cath = pfx + 'T_lyte_s', pfx + 'T_lyte_a', pfx + 'T_lyte_c'
+        datay_T = utils.get_dict_key(data, T_cath, squeeze=False)
+        if config["have_separator"]:
+            datay_s_T = utils.get_dict_key(data, T_sep, squeeze=False)
+            datay_T = np.hstack((datay_s_T, datay_T))
+        if "a" in trodes:
+            datay_a_T = utils.get_dict_key(data, T_anode, squeeze=False)
+            datay_T = np.hstack((datay_a_T, datay_T))
+        Tmax = np.max(datay_T * Tref, axis=1)
+        if data_only:
+            return times*td, Tmax
+        fig, ax = plt.subplots(figsize=figsize)
+        ax.plot(times*td, Tmax)
+        ax.set_xlabel("Time [s]")
+        ax.set_ylabel("Maximum Temperature [K]")
+        if save_flag:
+            fig.savefig("mpet_max_temp.png", bbox_inches="tight")
+        return fig, ax
+
     if plot_type == "power":
         current = utils.get_dict_key(data, pfx + 'current') * (3600/td) * (cap/3600)  # in A/m^2
         voltage = (Vstd - (k*Tref/e)*utils.get_dict_key(data, pfx + 'phi_applied'))  # in V

From c6ff344934e5954aef9609536d011f8e2861fe6d Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Mon, 18 Jul 2022 17:00:13 -0400
Subject: [PATCH 52/57] removed sigma_l loading properties

---
 mpet/config/constants.py    | 2 --
 mpet/config/parameterset.py | 4 +---
 2 files changed, 1 insertion(+), 5 deletions(-)

diff --git a/mpet/config/constants.py b/mpet/config/constants.py
index 2b2f5f97..b89f122b 100644
--- a/mpet/config/constants.py
+++ b/mpet/config/constants.py
@@ -25,8 +25,6 @@
                     'specified_psd', 'rhom', 'cp', 'k_h']
 #: subset of ``PARAMS_PER_TRODE``` that is defined for the separator as well
 PARAMS_SEPARATOR = ['Nvol', 'L', 'poros', 'BruggExp', 'k_h', 'cp', 'rhom']
-# PARAMETERS THAT ARE NEEDED IN A THERMAL MODEL FOR ELECTROLYTE PROPERTIES
-PARAMS_ELYTE = ['sigma']
 #: parameters that are defined for each particle, and their type
 PARAMS_PARTICLE = {'N': int, 'kappa': float, 'beta_s': float, 'D': float, 'k0': float,
                    'Rfilm': float, 'delta_L': float, 'Omega_a': float, 'E_D': float,
diff --git a/mpet/config/parameterset.py b/mpet/config/parameterset.py
index aa844e21..a4d1556b 100644
--- a/mpet/config/parameterset.py
+++ b/mpet/config/parameterset.py
@@ -2,7 +2,7 @@
 import configparser
 
 from mpet.config import schemas
-from mpet.config.constants import PARAMS_PER_TRODE, PARAMS_SEPARATOR, PARAMS_ELYTE
+from mpet.config.constants import PARAMS_PER_TRODE, PARAMS_SEPARATOR
 from mpet.exceptions import UnknownParameterError
 
 
@@ -89,8 +89,6 @@ def __getitem__(self, item):
             trodes = self['trodes'][:]  # make a copy here to avoid adding values to the original
             if item in PARAMS_SEPARATOR and self['have_separator']:
                 trodes.append('s')
-            if item in PARAMS_ELYTE:
-                trodes.append('l')
             for trode in trodes:
                 # get the value for this electrode/separator and store it
                 key = f'{item}_{trode}'

From 0222cc406c01a78be260a8ebe4e8aa3f193424b3 Mon Sep 17 00:00:00 2001
From: Dan Cogswell <cogswell@mit.edu>
Date: Mon, 18 Jul 2022 17:14:02 -0400
Subject: [PATCH 53/57] Consistent file name for electrolyte temperature text
 data.

---
 mpet/plot/outmat2txt.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/mpet/plot/outmat2txt.py b/mpet/plot/outmat2txt.py
index f5f9ce77..579d52e8 100644
--- a/mpet/plot/outmat2txt.py
+++ b/mpet/plot/outmat2txt.py
@@ -47,7 +47,7 @@
 elyteiHdr = ("Electrolyte Current Density [A/m^2]\n" + RowsStr + FCStr)
 elytediviHdr = ("Electrolyte Divergence of Current Density [A/m^3]\n"
                 + RowsStr + CCStr)
-tempHdr = ("Temperature [K]\n" + RowsStr + CCStr)
+tempHdr = ("Electrolyte Temperature [K]\n" + RowsStr + CCStr)
 
 seeDiscStr = "See discData.txt for particle indexing information."
 partStr = "partTrode{l}vol{j}part{i}_"
@@ -266,7 +266,7 @@ def get_trode_str(tr):
         tempMat = plot_data.show_data(
             indir, plot_type="temp", print_flag=False,
             save_flag=False, data_only=True)[1]
-        np.savetxt(os.path.join(indir, "tempData.txt"),
+        np.savetxt(os.path.join(indir, "elyteTempData.txt"),
                    tempMat, delimiter=dlm, header=tempHdr)
 
     return

From f76687a41ae790addbf2d952e1bcfc5a9b83274b Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 23 Aug 2022 13:21:43 -0400
Subject: [PATCH 54/57] fixed error in discretization

---
 bin/run_tests.py                       | 5 ++---
 mpet/electrolyte/Doyle96_EC_DMC_1_2.py | 2 +-
 mpet/electrolyte/Doyle96_EC_DMC_2_1.py | 2 +-
 mpet/geometry.py                       | 2 +-
 mpet/utils.py                          | 2 +-
 5 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/bin/run_tests.py b/bin/run_tests.py
index 0672d932..91d55627 100644
--- a/bin/run_tests.py
+++ b/bin/run_tests.py
@@ -23,8 +23,7 @@ def run(test_outputs, testDir, tests=None):
         # Generate a list of tests from the directories in ref_outputs
         ref_outputs = osp.join(dirDict["suite"],"ref_outputs")
         _, directories, _ = next(walk(osp.join(ref_outputs)))
-        tests = directories
-        tests.sort()
+        tests = sorted(directories)
 
         runInfoAnalyt = {
             "testAnalytCylDifn": (defs.testAnalytCylDifn, defs.analytCylDifn),
@@ -57,7 +56,7 @@ def main():
 
     run(args.output_dir,args.test_dir, args.tests)
 
-    return(args)
+    return (args)
 
 
 if __name__ == "__main__":
diff --git a/mpet/electrolyte/Doyle96_EC_DMC_1_2.py b/mpet/electrolyte/Doyle96_EC_DMC_1_2.py
index 7254c16c..3be686ae 100644
--- a/mpet/electrolyte/Doyle96_EC_DMC_1_2.py
+++ b/mpet/electrolyte/Doyle96_EC_DMC_1_2.py
@@ -20,7 +20,7 @@ def sigma(c, T):
         r4 = 1.3605e-3
         r5 = 1.1724e-4
         k0 = r1 + r2*c - r3*c**2 + r4*c**3 - r5*c**4  # S/cm
-        return(100*k0)
+        return (100*k0)
 
     Dref = D(constants.c_ref, 1)
 
diff --git a/mpet/electrolyte/Doyle96_EC_DMC_2_1.py b/mpet/electrolyte/Doyle96_EC_DMC_2_1.py
index 44a829a1..ac9cf608 100644
--- a/mpet/electrolyte/Doyle96_EC_DMC_2_1.py
+++ b/mpet/electrolyte/Doyle96_EC_DMC_2_1.py
@@ -20,7 +20,7 @@ def sigma(c, T):
         r4 = 1.5094e-3
         r5 = 1.6018e-4
         k0 = r1 + r2*c - r3*c**2 + r4*c**3 - r5*c**4  # S/cm
-        return(100*k0)
+        return (100*k0)
 
     Dref = D(constants.c_ref, 1)
 
diff --git a/mpet/geometry.py b/mpet/geometry.py
index 91d91603..770b045b 100644
--- a/mpet/geometry.py
+++ b/mpet/geometry.py
@@ -87,7 +87,7 @@ def get_elyte_disc(Nvol, L, poros, BruggExp, k_h):
     dxtmp = np.hstack((out["dxvec"][0], out["dxvec"], out["dxvec"][-1]))
     out["dx"] = dxtmp
     out["dxd1"] = utils.mean_linear(dxtmp)
-    out["dxd2"] = utils.mean_linear(out["dxd1"])  # for thermal finite differences
+    out["dxd2"] = dxtmp[1:-1]  # for thermal finite differences
 
     # The porosity vector
     out["porosvec"] = utils.get_asc_vec(poros, Nvol)
diff --git a/mpet/utils.py b/mpet/utils.py
index a5af1b8a..6843ddbc 100644
--- a/mpet/utils.py
+++ b/mpet/utils.py
@@ -25,7 +25,7 @@ def mean_harmonic(a):
 
 
 def weighted_harmonic_mean(a, wt):
-    return((wt[1:]+wt[:-1])/(wt[1:]/a[1:]+wt[:-1]/a[:-1]))
+    return ((wt[1:]+wt[:-1])/(wt[1:]/a[1:]+wt[:-1]/a[:-1]))
 
 
 def get_cell_Ntot(Nvol):

From 234a36d52032d8c2611817283df077bb86ba355f Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Tue, 23 Aug 2022 13:32:16 -0400
Subject: [PATCH 55/57] changed reference solutions for nonisothermal
 simulations

---
 .../sim_output/commit.diff                    | 539 ------------------
 .../sim_output/input_dict_anode.p             | Bin 1841 -> 1841 bytes
 .../sim_output/input_dict_cathode.p           | Bin 1843 -> 1843 bytes
 .../sim_output/input_dict_system.p            | Bin 3282 -> 3282 bytes
 .../sim_output/output_data.mat                | Bin 105760 -> 105760 bytes
 .../sim_output/run_info.txt                   |   4 +-
 6 files changed, 2 insertions(+), 541 deletions(-)

diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
index d77809ba..8b137891 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
@@ -1,540 +1 @@
-diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
-index b5cebed..794cc70 100644
---- a/mpet/config/configuration.py
-+++ b/mpet/config/configuration.py
-@@ -481,7 +481,6 @@ class Config:
-         self['T'] = self['T'] / constants.T_ref
-         self['Rser'] = self['Rser'] / self['Rser_ref']
-         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
--        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
-         if self['Dp'] is not None:
-             self['Dp'] = self['Dp'] / self['D_ref']
-         if self['Dm'] is not None:
-diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
-index 856749a..fa7b6cd 100644
---- a/mpet/config/schemas.py
-+++ b/mpet/config/schemas.py
-@@ -124,7 +124,6 @@ system = {'Sim Params': {'profileType': lambda x:
-                                  Optional('k_h_a', default=0.2): Use(float),
-                                  Optional('k_h_s', default=0.2): Use(float),
-                                  Optional('h_h', default=500): Use(float),
--                                 Optional('sigma_l', default=500): Use(float),
-                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
-           'Electrolyte': {'c0': Use(float),
-                           'zp': Use(int),
-diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
-index baf81b2..c85979a 100644
---- a/mpet/mod_cell.py
-+++ b/mpet/mod_cell.py
-@@ -607,7 +607,13 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
-     q_ohmic = 0
- 
-     if config["elyteModelType"] == "dilute":
--        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
-+        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
-+
-+        # Get porosity at cell edges using weighted harmonic mean
-+        Dp = eps_o_tau[1:-1] * config["Dp"]
-+        Dm = eps_o_tau[1:-1] * config["Dm"]
-+        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_edges_int)/dx) - (nup*zp
-+                       ** 2*Dp + num*zm**2*Dm)/T_mid*c_mid
-     elif config["elyteModelType"] == "SM":
-         SMset = config["SMset"]
-         elyte_function = utils.import_function(config["SMset_filename"], SMset,
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-index f72bdc0..5c29169 100644
---- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-@@ -16,6 +16,7 @@ relTol = 1e-6
- absTol = 1e-6
- T = 323
- randomSeed = false
-+nonisothermal = true
- seed = 0
- Rser = 0.
- Nvol_c = 10
-@@ -74,7 +75,6 @@ h_h = 10
- k_h_c = 2.1
- k_h_a = 1.7
- k_h_s = 0.16
--sigma_l = 500
- entropy_heat_gen = False
- 
- [Electrolyte]
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-index 8b13789..d8e49fc 100644
---- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-@@ -1 +1,418 @@
-+diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
-+index b5cebed..794cc70 100644
-+--- a/mpet/config/configuration.py
-++++ b/mpet/config/configuration.py
-+@@ -481,7 +481,6 @@ class Config:
-+         self['T'] = self['T'] / constants.T_ref
-+         self['Rser'] = self['Rser'] / self['Rser_ref']
-+         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
-+-        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
-+         if self['Dp'] is not None:
-+             self['Dp'] = self['Dp'] / self['D_ref']
-+         if self['Dm'] is not None:
-+diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
-+index 856749a..994875f 100644
-+--- a/mpet/config/schemas.py
-++++ b/mpet/config/schemas.py
-+@@ -114,17 +114,16 @@ system = {'Sim Params': {'profileType': lambda x:
-+                        'BruggExp_c': Use(float),
-+                        'BruggExp_a': Use(float),
-+                        'BruggExp_s': Use(float)},
-+-          'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
-+-                                 Optional('cp_a', default=1e8): Use(float),
-+-                                 Optional('cp_s', default=1e8): Use(float),
-+-                                 Optional('rhom_c', default=0.2): Use(float),
-+-                                 Optional('rhom_a', default=0.2): Use(float),
-+-                                 Optional('rhom_s', default=0.2): Use(float),
-+-                                 Optional('k_h_c', default=0.2): Use(float),
-+-                                 Optional('k_h_a', default=0.2): Use(float),
-+-                                 Optional('k_h_s', default=0.2): Use(float),
-+-                                 Optional('h_h', default=500): Use(float),
-+-                                 Optional('sigma_l', default=500): Use(float),
-++          'Thermal Parameters': {Optional('cp_c', default=0): Use(float),
-++                                 Optional('cp_a', default=0): Use(float),
-++                                 Optional('cp_s', default=0): Use(float),
-++                                 Optional('rhom_c', default=0): Use(float),
-++                                 Optional('rhom_a', default=0): Use(float),
-++                                 Optional('rhom_s', default=0): Use(float),
-++                                 Optional('k_h_c', default=0): Use(float),
-++                                 Optional('k_h_a', default=0): Use(float),
-++                                 Optional('k_h_s', default=0): Use(float),
-++                                 Optional('h_h', default=0): Use(float),
-+                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
-+           'Electrolyte': {'c0': Use(float),
-+                           'zp': Use(int),
-+diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
-+index baf81b2..8644a95 100644
-+--- a/mpet/mod_cell.py
-++++ b/mpet/mod_cell.py
-+@@ -607,7 +607,21 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
-+     q_ohmic = 0
-+ 
-+     if config["elyteModelType"] == "dilute":
-+-        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
-++        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
-++        dxd1 = disc["dxd1"]
-++        eps_o_tau = disc["eps_o_tau"]
-++
-++        # Get concentration at cell edges using weighted mean
-++        wt = utils.pad_vec(disc["dxvec"])
-++        c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
-++        T_edges_int = utils.weighted_linear_mean(T_lyte, wt)
-++
-++        # Get porosity at cell edges using weighted harmonic mean
-++        eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
-++        Dp = eps_o_tau_edges * config["Dp"]
-++        Dm = eps_o_tau_edges * config["Dm"] 
-++        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
-++                       ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int
-+     elif config["elyteModelType"] == "SM":
-+         SMset = config["SMset"]
-+         elyte_function = utils.import_function(config["SMset_filename"], SMset,
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+index f72bdc0..5c29169 100644
-+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+@@ -16,6 +16,7 @@ relTol = 1e-6
-+ absTol = 1e-6
-+ T = 323
-+ randomSeed = false
-++nonisothermal = true
-+ seed = 0
-+ Rser = 0.
-+ Nvol_c = 10
-+@@ -74,7 +75,6 @@ h_h = 10
-+ k_h_c = 2.1
-+ k_h_a = 1.7
-+ k_h_s = 0.16
-+-sigma_l = 500
-+ entropy_heat_gen = False
-+ 
-+ [Electrolyte]
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-+index 8b13789..706c81d 100644
-+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-+@@ -1 +1,268 @@
-++diff --git a/mpet/config/configuration.py b/mpet/config/configuration.py
-++index b5cebed..cda04bf 100644
-++--- a/mpet/config/configuration.py
-+++++ b/mpet/config/configuration.py
-++@@ -481,7 +481,10 @@ class Config:
-++         self['T'] = self['T'] / constants.T_ref
-++         self['Rser'] = self['Rser'] / self['Rser_ref']
-++         self['h_h'] = self['h_h'] * self['L_ref'] / self['k_h_ref']
-++-        self['sigma_l'] = self['sigma_l'] / self['sigma_s_ref']
-+++        #if self['nonisothermal']:
-+++        #     if self['h_h'] == 0:
-+++        #        raise Exception("Please provide all nonisothermal parameters for " + trode + " and ensure they are nonzero")
-+++
-++         if self['Dp'] is not None:
-++             self['Dp'] = self['Dp'] / self['D_ref']
-++         if self['Dm'] is not None:
-++@@ -511,6 +514,10 @@ class Config:
-++             self['cp'][trode] = self['cp'][trode] / \
-++                 (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
-++             self['rhom'][trode] = self['rhom'][trode] / self['rho_ref']
-+++            #if self['nonisothermal']:
-+++            #    if self['k_h'][trode] == 0 or self['cp'][trode] == 0 or self['rhom'][trode] == 0:
-+++            #        raise Exception("Please provide all nonisothermal parameters for " + trode + " and ensure they are nonzero")
-+++
-++ 
-++             if self[trode, 'lambda'] is not None:
-++                 self[trode, 'lambda'] = self[trode, 'lambda'] / kT
-++@@ -528,6 +535,10 @@ class Config:
-++             self['cp']['s'] = self['cp']['s'] / \
-++                 (self['k_h_ref'] * self['t_ref'] / (self['rho_ref']*self['L_ref']**2))
-++             self['rhom']['s'] = self['rhom']['s'] / self['rho_ref']
-+++            #if self['nonisothermal']:
-+++            #    if self['rhom']['s'] == 0 or self['cp']['s'] == 0 or self['rhom']['s'] == 0:
-+++            #        raise Exception("Please provide all nonisothermal parameters for the separator and ensure they are nonzero")
-+++
-++ 
-++     def _scale_macroscopic_parameters(self, Vref):
-++         """
-++diff --git a/mpet/config/schemas.py b/mpet/config/schemas.py
-++index 856749a..994875f 100644
-++--- a/mpet/config/schemas.py
-+++++ b/mpet/config/schemas.py
-++@@ -114,17 +114,16 @@ system = {'Sim Params': {'profileType': lambda x:
-++                        'BruggExp_c': Use(float),
-++                        'BruggExp_a': Use(float),
-++                        'BruggExp_s': Use(float)},
-++-          'Thermal Parameters': {Optional('cp_c', default=1e8): Use(float),
-++-                                 Optional('cp_a', default=1e8): Use(float),
-++-                                 Optional('cp_s', default=1e8): Use(float),
-++-                                 Optional('rhom_c', default=0.2): Use(float),
-++-                                 Optional('rhom_a', default=0.2): Use(float),
-++-                                 Optional('rhom_s', default=0.2): Use(float),
-++-                                 Optional('k_h_c', default=0.2): Use(float),
-++-                                 Optional('k_h_a', default=0.2): Use(float),
-++-                                 Optional('k_h_s', default=0.2): Use(float),
-++-                                 Optional('h_h', default=500): Use(float),
-++-                                 Optional('sigma_l', default=500): Use(float),
-+++          'Thermal Parameters': {Optional('cp_c', default=0): Use(float),
-+++                                 Optional('cp_a', default=0): Use(float),
-+++                                 Optional('cp_s', default=0): Use(float),
-+++                                 Optional('rhom_c', default=0): Use(float),
-+++                                 Optional('rhom_a', default=0): Use(float),
-+++                                 Optional('rhom_s', default=0): Use(float),
-+++                                 Optional('k_h_c', default=0): Use(float),
-+++                                 Optional('k_h_a', default=0): Use(float),
-+++                                 Optional('k_h_s', default=0): Use(float),
-+++                                 Optional('h_h', default=0): Use(float),
-++                                  Optional('entropy_heat_gen', default=False): Use(tobool)},
-++           'Electrolyte': {'c0': Use(float),
-++                           'zp': Use(int),
-++diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
-++index baf81b2..8644a95 100644
-++--- a/mpet/mod_cell.py
-+++++ b/mpet/mod_cell.py
-++@@ -607,7 +607,21 @@ def get_ohmic_heat(c_lyte, T_lyte, phi_lyte, phi_bulk, disc, config, Nvol):
-++     q_ohmic = 0
-++ 
-++     if config["elyteModelType"] == "dilute":
-++-        sigma_l = eps_o_tau[1:-1] * config["sigma_l"]
-+++        zp, zm, nup, num = config["zp"], config["zm"], config["nup"], config["num"]
-+++        dxd1 = disc["dxd1"]
-+++        eps_o_tau = disc["eps_o_tau"]
-+++
-+++        # Get concentration at cell edges using weighted mean
-+++        wt = utils.pad_vec(disc["dxvec"])
-+++        c_edges_int = utils.weighted_linear_mean(c_lyte, wt)
-+++        T_edges_int = utils.weighted_linear_mean(T_lyte, wt)
-+++
-+++        # Get porosity at cell edges using weighted harmonic mean
-+++        eps_o_tau_edges = utils.weighted_linear_mean(eps_o_tau, wt)
-+++        Dp = eps_o_tau_edges * config["Dp"]
-+++        Dm = eps_o_tau_edges * config["Dm"] 
-+++        sigma_l = ((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
-+++                       ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int
-++     elif config["elyteModelType"] == "SM":
-++         SMset = config["SMset"]
-++         elyte_function = utils.import_function(config["SMset_filename"], SMset,
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-++index f72bdc0..5c29169 100644
-++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-++@@ -16,6 +16,7 @@ relTol = 1e-6
-++ absTol = 1e-6
-++ T = 323
-++ randomSeed = false
-+++nonisothermal = true
-++ seed = 0
-++ Rser = 0.
-++ Nvol_c = 10
-++@@ -74,7 +75,6 @@ h_h = 10
-++ k_h_c = 2.1
-++ k_h_a = 1.7
-++ k_h_s = 0.16
-++-sigma_l = 500
-++ entropy_heat_gen = False
-++ 
-++ [Electrolyte]
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-++index 8b13789..c406ea3 100644
-++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-++@@ -1 +1,92 @@
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+++index f72bdc0..5c29169 100644
-+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+++@@ -16,6 +16,7 @@ relTol = 1e-6
-+++ absTol = 1e-6
-+++ T = 323
-+++ randomSeed = false
-++++nonisothermal = true
-+++ seed = 0
-+++ Rser = 0.
-+++ Nvol_c = 10
-+++@@ -74,7 +75,6 @@ h_h = 10
-+++ k_h_c = 2.1
-+++ k_h_a = 1.7
-+++ k_h_s = 0.16
-+++-sigma_l = 500
-+++ entropy_heat_gen = False
-+++ 
-+++ [Electrolyte]
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-+++index 8b13789..76248ff 100644
-+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/commit.diff
-+++@@ -1 +1,13 @@
-++++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-++++index f72bdc0..dfb8777 100644
-++++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-+++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/params_system.cfg
-++++@@ -16,6 +16,7 @@ relTol = 1e-6
-++++ absTol = 1e-6
-++++ T = 323
-++++ randomSeed = false
-+++++nonisothermal = true
-++++ seed = 0
-++++ Rser = 0.
-++++ Nvol_c = 10
-+++ 
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-+++index 5b8dc25..7320f92 100644
-+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-+++@@ -10,7 +10,8 @@
-+++             "printInfo": "false",
-+++             "nodes": {
-+++                 "useNodeMemoryPools": "false",
-+++-                "deleteNodesThreshold": "1000000"
-++++                "deleteNodesThreshold": "1000000",
-++++                "significantDecimalsForConstantsHash": "10"
-+++             },
-+++             "equations": {
-+++                 "info": [
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
-+++index 4bd86ab..1af2113 100644
-+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
-+++index 73014a3..da9df05 100644
-+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
-+++index 9ccd6ef..4b126b3 100644
-+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
-+++index df48508..fcb64ff 100644
-+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
-+++index 3689345..9a21ede 100644
-+++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
-+++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-+++index ad28d23..73fa61f 100644
-+++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-++++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-+++@@ -1,11 +1,11 @@
-+++ mpet version:
-+++-0.1.7
-++++0.1.8
-+++ 
-+++ branch name:
-+++ feature/temperature_effects
-+++ 
-+++ commit hash:
-+++-ad7fe99
-++++b4feee4
-+++ 
-+++ to run, from the root repo directory, copy relevant files there,
-+++ edit input_params_system.cfg to point to correct material
-+++@@ -14,4 +14,4 @@ $ git checkout [commit hash]
-+++ $ patch -p1 < commit.diff:
-+++ $ python[3] mpetrun.py input_params_system.cfg
-+++ 
-+++-Total run time: 0.6181278228759766 s
-++++Total run time: 0.6214299201965332 s
-++ 
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-++index 5b8dc25..7320f92 100644
-++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-++@@ -10,7 +10,8 @@
-++             "printInfo": "false",
-++             "nodes": {
-++                 "useNodeMemoryPools": "false",
-++-                "deleteNodesThreshold": "1000000"
-+++                "deleteNodesThreshold": "1000000",
-+++                "significantDecimalsForConstantsHash": "10"
-++             },
-++             "equations": {
-++                 "info": [
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
-++index 4bd86ab..8516ece 100644
-++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
-++index 73014a3..fdd7046 100644
-++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
-++index 9ccd6ef..4b126b3 100644
-++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
-++index df48508..b042b1d 100644
-++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
-++index 3689345..6c6ae31 100644
-++Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
-++diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-++index ad28d23..5675ed3 100644
-++--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-+++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-++@@ -1,11 +1,11 @@
-++ mpet version:
-++-0.1.7
-+++0.1.8
-++ 
-++ branch name:
-++ feature/temperature_effects
-++ 
-++ commit hash:
-++-ad7fe99
-+++b4feee4
-++ 
-++ to run, from the root repo directory, copy relevant files there,
-++ edit input_params_system.cfg to point to correct material
-++@@ -14,4 +14,4 @@ $ git checkout [commit hash]
-++ $ patch -p1 < commit.diff:
-++ $ python[3] mpetrun.py input_params_system.cfg
-++ 
-++-Total run time: 0.6181278228759766 s
-+++Total run time: 0.6859793663024902 s
-+ 
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-+index 5b8dc25..7320f92 100644
-+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-+@@ -10,7 +10,8 @@
-+             "printInfo": "false",
-+             "nodes": {
-+                 "useNodeMemoryPools": "false",
-+-                "deleteNodesThreshold": "1000000"
-++                "deleteNodesThreshold": "1000000",
-++                "significantDecimalsForConstantsHash": "10"
-+             },
-+             "equations": {
-+                 "info": [
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
-+index 4bd86ab..a075d48 100644
-+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
-+index 73014a3..e831718 100644
-+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
-+index 9ccd6ef..0ba05e8 100644
-+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
-+index df48508..2fe54a4 100644
-+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
-+index 3689345..f858082 100644
-+Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
-+diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-+index ad28d23..09df22b 100644
-+--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-++++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-+@@ -1,11 +1,11 @@
-+ mpet version:
-+-0.1.7
-++0.1.8
-+ 
-+ branch name:
-+ feature/temperature_effects
-+ 
-+ commit hash:
-+-ad7fe99
-++b4feee4
-+ 
-+ to run, from the root repo directory, copy relevant files there,
-+ edit input_params_system.cfg to point to correct material
-+@@ -14,4 +14,4 @@ $ git checkout [commit hash]
-+ $ patch -p1 < commit.diff:
-+ $ python[3] mpetrun.py input_params_system.cfg
-+ 
-+-Total run time: 0.6181278228759766 s
-++Total run time: 0.6945881843566895 s
- 
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-index 5b8dc25..7320f92 100644
---- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/daetools_config_options.txt
-@@ -10,7 +10,8 @@
-             "printInfo": "false",
-             "nodes": {
-                 "useNodeMemoryPools": "false",
--                "deleteNodesThreshold": "1000000"
-+                "deleteNodesThreshold": "1000000",
-+                "significantDecimalsForConstantsHash": "10"
-             },
-             "equations": {
-                 "info": [
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p
-index 4bd86ab..fd6b7e2 100644
-Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_anode.p differ
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p
-index 73014a3..c2013e4 100644
-Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_cathode.p differ
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p
-index 9ccd6ef..0ba05e8 100644
-Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_derived_values.p differ
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p
-index df48508..81ca781 100644
-Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/input_dict_system.p differ
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat
-index 3689345..3e26338 100644
-Binary files a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat and b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/output_data.mat differ
-diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-index ad28d23..80c55f3 100644
---- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
-@@ -1,11 +1,11 @@
- mpet version:
--0.1.7
-+0.1.8
- 
- branch name:
- feature/temperature_effects
- 
- commit hash:
--ad7fe99
-+b4feee4
- 
- to run, from the root repo directory, copy relevant files there,
- edit input_params_system.cfg to point to correct material
-@@ -14,4 +14,4 @@ $ git checkout [commit hash]
- $ patch -p1 < commit.diff:
- $ python[3] mpetrun.py input_params_system.cfg
- 
--Total run time: 0.6181278228759766 s
-+Total run time: 0.6275632381439209 s
 
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diff --git a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
index 32f6ed15..d7fac5f2 100644
--- a/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
+++ b/tests/ref_outputs/benchmark_LIONSIMBA_nonisothermal_with_heat_gen/sim_output/run_info.txt
@@ -5,7 +5,7 @@ branch name:
 feature/temperature_effects
 
 commit hash:
-b4feee4
+f76687a
 
 to run, from the root repo directory, copy relevant files there,
 edit input_params_system.cfg to point to correct material
@@ -14,4 +14,4 @@ $ git checkout [commit hash]
 $ patch -p1 < commit.diff:
 $ python[3] mpetrun.py input_params_system.cfg
 
-Total run time: 0.6372764110565186 s
+Total run time: 0.7441375255584717 s

From dad93bf9151c7a10cf47eba5a796887c9882ed84 Mon Sep 17 00:00:00 2001
From: Leon Oostrum <l.oostrum@esciencecenter.nl>
Date: Mon, 30 Jan 2023 14:42:26 +0100
Subject: [PATCH 56/57] Make error more verbose when tests fail on calculating
 difference with reference output

---
 tests/compare_tests.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/tests/compare_tests.py b/tests/compare_tests.py
index 6bf675cf..e80afff2 100644
--- a/tests/compare_tests.py
+++ b/tests/compare_tests.py
@@ -53,10 +53,10 @@ def test_compare(Dirs, tol):
             varDataNew = newData[varKey][...]
             varDataRef = refData[varKey][...]
             diffMat = np.abs(varDataNew - varDataRef)
-        except ValueError:
-            assert False, "Fail from ValueError"
-        except KeyError:
-            assert False, "Fail from KeyError"
+        except ValueError as exception:
+            assert False, "Fail from ValueError: %s" % exception
+        except KeyError as exception:
+            assert False, "Fail from KeyError: %s" % exception
 
         # #Check absolute and relative error against tol
         assert np.mean(diffMat) < tol or \

From 3880d4dc8bf5228f0ab97cf1046a7f4c7405c2a6 Mon Sep 17 00:00:00 2001
From: Debbie Zhuang <dezhuang@mit.edu>
Date: Fri, 3 Feb 2023 14:52:02 -0500
Subject: [PATCH 57/57] reverted to changes with the temperature ghost points

---
 mpet/mod_cell.py | 17 ++++++++++++++---
 mpet/sim.py      |  2 ++
 2 files changed, 16 insertions(+), 3 deletions(-)

diff --git a/mpet/mod_cell.py b/mpet/mod_cell.py
index bec77c84..7e7a68ec 100644
--- a/mpet/mod_cell.py
+++ b/mpet/mod_cell.py
@@ -118,6 +118,10 @@ def __init__(self, config, Name, Parent=None, Description=""):
             self.c_lyteGP_L = dae.daeVariable("c_lyteGP_L", conc_t, self, "c_lyte left BC GP")
             self.phi_lyteGP_L = dae.daeVariable(
                 "phi_lyteGP_L", elec_pot_t, self, "phi_lyte left BC GP")
+            self.T_lyteGP_L = dae.daeVariable(
+                "T_lyteGP_L", temp_t, self, "T_lyte left BC GP")
+            self.T_lyteGP_R = dae.daeVariable(
+                "T_lyteGP_R", temp_t, self, "T_lyte left BC GP")
         self.phi_applied = dae.daeVariable(
             "phi_applied", elec_pot_t, self,
             "Overall battery voltage (at anode current collector)")
@@ -338,7 +342,7 @@ def DeclareEquations(self):
             # Ghost points on the left and no-gradients on the right
             ctmp = np.hstack((self.c_lyteGP_L(), cvec, cvec[-1]))
             # temperature uses a constant boundary condition
-            Ttmp = np.hstack((config["T"], Tvec, config["T"]))
+            Ttmp = np.hstack((self.T_lyteGP_L(), Tvec, self.T_lyteGP_R()))
             phitmp = np.hstack((self.phi_lyteGP_L(), phivec, phivec[-1]))
 
             Nm_edges, i_edges, q_edges = get_lyte_internal_fluxes(ctmp, phitmp, Ttmp, disc,
@@ -377,6 +381,12 @@ def DeclareEquations(self):
                 eqC.Residual = ctmp[0] - ctmp[1]
                 eqP.Residual = phitmp[0] - phitmp[1]
 
+            # boundary equation for temperature variables. per volume
+            eqTL = self.CreateEquation("GhostPointT_L")
+            eqTR = self.CreateEquation("GhostPointT_R")
+            eqTL.Residual = Ttmp[0] - config["T"]
+            eqTR.Residual = Ttmp[-1] - config["T"]
+
             dvgNm = np.diff(Nm_edges)/disc["dxvec"]
             dvgi = np.diff(i_edges)/disc["dxvec"]
             dvgq = np.diff(q_edges)/disc["dxvec"]
@@ -551,8 +561,9 @@ def get_lyte_internal_fluxes(c_lyte, phi_lyte, T_lyte, disc, config, Nvol):
         Dm = eps_o_tau_edges * config["Dm"]
         Nm_edges_int = num*(-Dm*np.diff(c_lyte)/dxd1
                             - Dm/T_edges_int*zm*c_edges_int*np.diff(phi_lyte)/dxd1)
-        i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1) - (nup*zp
-                       ** 2*Dp + num*zm**2*Dm)/T_edges_int*c_edges_int*np.diff(phi_lyte)/dxd1)
+        i_edges_int = (-((nup*zp*Dp + num*zm*Dm)*np.diff(c_lyte)/dxd1)
+                       - (nup*zp**2*Dp + num*zm**2*Dm)/T_edges_int
+                       * c_edges_int*np.diff(phi_lyte)/dxd1)
     elif config["elyteModelType"] == "SM":
         SMset = config["SMset"]
         elyte_function = utils.import_function(config["SMset_filename"], SMset,
diff --git a/mpet/sim.py b/mpet/sim.py
index bdc3b075..9fc31eed 100644
--- a/mpet/sim.py
+++ b/mpet/sim.py
@@ -118,6 +118,8 @@ def SetUpVariables(self):
             if not self.m.SVsim:
                 self.m.c_lyteGP_L.SetInitialGuess(config["c0"])
                 self.m.phi_lyteGP_L.SetInitialGuess(0)
+                self.m.T_lyteGP_L.SetInitialGuess(config["T"])
+                self.m.T_lyteGP_R.SetInitialGuess(config["T"])
 
             # Separator electrolyte initialization
             if config["have_separator"]: