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debug MetalDosage
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@joyxyz1994
joyxyz1994 committed Dec 14, 2024
1 parent 6a6617c commit 76c9275
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Showing 2 changed files with 189 additions and 19 deletions.
3 changes: 3 additions & 0 deletions qsdsan/sanunits/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -56,6 +56,7 @@ def dydt_cstr(QC_ins, QC, V, _dstate):
from ._heat_exchanging import *
from ._junction import *
from ._membrane_gas_extraction import *
from ._metal_dosage import *
from ._non_reactive import *
from ._pumping import *
from ._reactor import *
Expand Down Expand Up @@ -114,6 +115,7 @@ def dydt_cstr(QC_ins, QC, V, _dstate):
_membrane_bioreactor,
_membrane_distillation,
_membrane_gas_extraction,
_metal_dosage,
_non_reactive,
_polishing_filter,
_pumping,
Expand Down Expand Up @@ -159,6 +161,7 @@ def dydt_cstr(QC_ins, QC, V, _dstate):
*_lagoon.__all__,
*_membrane_bioreactor.__all__,
*_membrane_distillation.__all__,
*_metal_dosage.__all__,
*_non_reactive.__all__,
*_polishing_filter.__all__,
*_pumping.__all__,
Expand Down
205 changes: 186 additions & 19 deletions qsdsan/sanunits/_metal_dosage.py
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Original file line number Diff line number Diff line change
Expand Up @@ -18,10 +18,11 @@
from warnings import warn
from math import exp
from .. import SanUnit
from ..processes import mASM2d, ion_speciation
import flexsolve as flx


__all__ = ('MetalDosage')
__all__ = ('MetalDosage',)


def _coagulation_mass_balance(S_out, S_in, Pme, Fmax, Fmin, ka):
Expand Down Expand Up @@ -76,7 +77,30 @@ def _precipitation_mass_balance(SP, Me_in, SP_in, Ksp_mass, x, y, i, j, alpha):
return Me**x * (SP*alpha)**y - Ksp_mass # solubility product

class MetalDosage(SanUnit):

'''
In-line metal dosage for chemical phosphorus removal and soluble organic
removal through coagulation.
Parameters
----------
metal_dosage : float
Concentration-based metal dosage, in g (metal component) / m3.
metal_ID : str
Component ID for the dosed metal.
orthoP_ID : str
Component ID for ortho-phosphate.
metalP_ID : str, optional
Component ID for metal phosphate.
soluble_substrate_ID : str, optional
Component ID for soluble organic substate. The default is 'S_F'.
particulate_substrate_ID : str, optional
Component ID for particulate organic substrate. The default is 'X_S'.
soluble_inert_ID : str, optional
Component ID for soluble inert organic matter. The default is 'S_I'.
particulate_inert_ID : str, optional
Component ID for particulate inert organic matter. The default is 'X_I'.
'''
_N_ins = 1
_N_outs = 1
_ins_size_is_fixed = False
Expand All @@ -87,36 +111,181 @@ def __init__(self, ID='', ins=None, outs=(), thermo=None,
P_precipitation_stoichiometry=None, metal_dosage=0.,
metal_ID='', orthoP_ID='', metalP_ID='',
metalP_pKsp=13.75, alpha=1.8e-6,
soluble_substrate_ID='S_I', particulate_substrate_ID='X_I',
soluble_inert_ID='S_F', particulate_inert_ID='X_S',
soluble_substrate_ID='S_F', particulate_substrate_ID='X_S',
soluble_inert_ID='S_I', particulate_inert_ID='X_I',
Fmin_substrate=4, Fmax_substrate=20, ka_substrate=0.5,
Fmin_inert=4, Fmax_inert=20, ka_inert=0.5,
):
SanUnit.__init__(self, ID, ins, outs, thermo, init_with,
F_BM_default=F_BM_default, isdynamic=isdynamic)
self.metal_dosage = metal_dosage
self._cmps_idx = self.chemicals.indices([metal_ID, orthoP_ID, metalP_ID])
self._org_idx = self.chemicals.indices([
soluble_substrate_ID, particulate_substrate_ID,
soluble_inert_ID, particulate_inert_ID])
self.metal_ID = metal_ID
self.orthoP_ID = orthoP_ID
self.metalP_ID = metalP_ID
self.P_precipitation_stoichiometry = P_precipitation_stoichiometry
self.metalP_pKsp = metalP_pKsp
self.alpha = alpha
self.soluble_substrate_ID = soluble_substrate_ID
self.particulate_substrate_ID = particulate_substrate_ID
self._check_composition(soluble_substrate_ID, particulate_substrate_ID)
self.soluble_inert_ID = soluble_inert_ID
self.particulate_inert_ID = particulate_inert_ID
self._check_composition(soluble_inert_ID, particulate_inert_ID)
self.P_precipitation_stoichiometry = P_precipitation_stoichiometry
self.metalP_pKsp = metalP_pKsp
self.alpha = alpha
self.Fmin_substrate = Fmin_substrate
self.Fmax_substrate = Fmax_substrate
self.ka_substrate = ka_substrate
self.Fmin_inert = Fmin_inert
self.Fmax_inert = Fmax_inert
self.ka_inert = ka_inert
self._cmps_idx = self.chemicals.indices([metal_ID, orthoP_ID, metalP_ID])
self._org_idx = self.chemicals.indices([
soluble_substrate_ID, particulate_substrate_ID,
soluble_inert_ID, particulate_inert_ID])

@classmethod
def from_mASM2d(cls, ID, ins=None, outs=(), model=None,
metal_ID='X_FeOH', metal_dosage=0., pH=7,
Fmin_substrate=4, Fmax_substrate=20, ka_substrate=0.5,
Fmin_inert=4, Fmax_inert=20, ka_inert=0.5,
thermo=None, init_with='WasteStream',
F_BM_default=None, isdynamic=True, **kwargs):
"""
Creating a metal dosage unit using data from a `mASM2d` process model.
Parameters
----------
model : :class:`mASM2d`
mASM2d process model.
pH : float, optional
Affects orpho-phosphate speciation. The default is 7.
Examples
--------
>>> from qsdsan import processes as pc, sanunits as su
>>> cmps = pc.create_masm2d_cmps()
>>> inf = pc.create_masm2d_inf('inf', 10)
>>> asm = pc.mASM2d()
>>> MD = su.MetalDosage.from_mASM2d('MD', inf, 'eff', metal_dosage=50,
... model=asm, isdynamic=False)
>>> inf.show()
WasteStream: inf to <MetalDosage: MD>
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (g/hr): S_N2 7.5
S_NH4 10.4
S_PO4 3.33
S_F 35.8
S_I 8.96
S_IC 35
S_K 11.7
S_Mg 20.8
X_I 23.3
X_S 111
S_Ca 58.3
S_Na 36.2
S_Cl 177
H2O 4.15e+05
WasteStream-specific properties:
pH : 7.0
Alkalinity : 7.0 mmol/L
COD : 430.0 mg/L
BOD : 216.3 mg/L
TC : 224.3 mg/L
TOC : 140.3 mg/L
TN : 41.5 mg/L
TP : 10.5 mg/L
TK : 28.0 mg/L
TSS : 241.9 mg/L
Component concentrations (mg/L):
S_N2 18.0
S_NH4 25.0
S_PO4 8.0
S_F 86.0
S_I 21.5
S_IC 84.0
S_K 28.0
S_Mg 50.0
X_I 55.9
X_S 266.6
S_Ca 140.0
S_Na 87.0
S_Cl 425.0
H2O 995790.2
>>> MD.simulate()
>>> eff, = MD.outs
>>> eff.show()
WasteStream: eff from <MetalDosage: MD>
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (g/hr): S_N2 7.5
S_NH4 10.4
S_PO4 0.000407
S_F 30.6
S_I 3.79
S_IC 35
S_K 11.7
S_Mg 20.8
X_I 28.5
X_S 116
S_Ca 58.3
X_FeOH 9.33
X_FePO4 16.2
S_Na 36.2
S_Cl 177
... 4.15e+05
WasteStream-specific properties:
pH : 7.0
Alkalinity : 7.0 mmol/L
COD : 430.0 mg/L
BOD : 214.6 mg/L
TC : 224.3 mg/L
TOC : 140.3 mg/L
TN : 41.5 mg/L
TP : 10.5 mg/L
TK : 28.0 mg/L
TSS : 321.9 mg/L
Component concentrations (mg/L):
S_N2 18.0
S_NH4 25.0
S_PO4 0.0
S_F 73.5
S_I 9.1
S_IC 84.0
S_K 28.0
S_Mg 50.0
X_I 68.3
X_S 279.1
S_Ca 140.0
X_FeOH 22.4
X_FePO4 38.9
S_Na 87.0
S_Cl 425.0
...
"""
if not isinstance(model, mASM2d):
raise TypeError(f'model must be an instance of `mASM2d` class, not {type(model)}')
if metal_ID == 'X_FeOH':
metalP_ID = 'X_FePO4'
metalP_pKsp = kwargs.pop('metalP_pKsp', 26.4)
elif metal_ID == 'X_AlOH':
metalP_ID = 'X_AlPO4'
metalP_pKsp = kwargs.pop('metalP_pKsp', 18.2)
else:
metalP_ID = kwargs.pop('metalP_ID')
metalP_pKsp = kwargs.pop('metalP_pKsp', 13.75)
stoichio = model.mmp_stoichio[metalP_ID]
Kas = model.rate_function.params['Ka'][4:7]
alpha = kwargs.pop('alpha', ion_speciation(10**(-pH), *Kas)[-1])
self = cls(ID, ins, outs, thermo, init_with, F_BM_default, isdynamic,
P_precipitation_stoichiometry=stoichio,
metal_dosage=metal_dosage,
metal_ID=metal_ID, orthoP_ID='S_PO4', metalP_ID=metalP_ID,
metalP_pKsp=metalP_pKsp, alpha=alpha,
soluble_substrate_ID='S_F', particulate_substrate_ID='X_S',
soluble_inert_ID='S_I', particulate_inert_ID='X_I',
Fmin_substrate=Fmin_substrate,
Fmax_substrate=Fmax_substrate, ka_substrate=ka_substrate,
Fmin_inert=Fmin_inert, Fmax_inert=Fmax_inert, ka_inert=ka_inert)
return self

@property
def metal_dosage(self):
Expand All @@ -132,9 +301,10 @@ def P_precipitation_stoichiometry(self):
return self._stoichio
@P_precipitation_stoichiometry.setter
def P_precipitation_stoichiometry(self, stoichio):
metalP = stoichio[self.metalP_ID]
metalP = stoichio.pop(self.metalP_ID, 1)
if metalP != 1:
stoichio = {k: v/metalP for k,v in stoichio.items()}
stoichio[self.metalP_ID] = metalP
self._stoichio = stoichio
self._Me_stoi = -stoichio[self.metal_ID]
self._SP_stoi = -stoichio[self.orthoP_ID]
Expand Down Expand Up @@ -237,7 +407,7 @@ def _run(self):
out.imass[self.metal_ID] += self._Pme * Q * 1e-3
Me_in, SP_in, MeP_in = out.conc[self._cmps_idx] # mg/L
i,j,k = self._mstoichio
SP = flx.IQ_interpolation(_precipitation_mass_balance, 0, SP_in, args=(
SP = flx.bisection(_precipitation_mass_balance, 0, SP_in, args=(
Me_in, SP_in, self._Ksp_mass, self._Me_stoi, self._SP_stoi, i, j, self.alpha
))
Me = Me_in + i/j*(SP-SP_in)
Expand Down Expand Up @@ -290,25 +460,22 @@ def _compile_AE(self):
ka_si = self._ka_si

def solve_sp(Me_in, SP_in):
sp = flx.IQ_interpolation(
return flx.bisection(
_precipitation_mass_balance, 0, SP_in, args=(
Me_in, SP_in, Ksp_mass, x, y, i, j, alpha
))
return sp

def solve_ss(SS_in):
ss = flx.IQ_interpolation(
return flx.IQ_interpolation(
_coagulation_mass_balance, 0, SS_in, args=(
SS_in, Pme, Fmax_ss, Fmin_ss, ka_ss
))
return ss

def solve_si(SI_in):
si = flx.IQ_interpolation(
return flx.IQ_interpolation(
_coagulation_mass_balance, 0, SI_in, args=(
SI_in, Pme, Fmax_si, Fmin_si, ka_si
))
return si

def yt(t, QC_ins, dQC_ins):
Q_ins = QC_ins[:, -1]
Expand Down

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