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sponge layer, tested for 2D flame cases
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fangjian authored and fangjian committed Feb 26, 2024
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1 change: 0 additions & 1 deletion CMakeLists.txt
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Expand Up @@ -103,7 +103,6 @@ else (MPI_FOUND)
endif (MPI_FOUND)

set(HDF5_PREFER_PARALLEL TRUE)
# set(HDF5_DIR "/home/fangjian/opt/hdf5")
find_package(HDF5 REQUIRED COMPONENTS Fortran HL)

message(STATUS "HDF5_Fortran_COMPILER found: ${HDF5_Fortran_COMPILER_EXECUTABLE}")
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3 changes: 3 additions & 0 deletions README.md
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Expand Up @@ -41,8 +41,11 @@ python scons/scripts/scons.py install
you may need to make and test ASTR with chemstry with following cmake commands:
<!-- export CANTERA_DIR=<the directory of centera to install> -->
cmake -DCHEMISTRY=TRUE -DCANTERA_DIR=path_to_cantera path_to_the_source

cmake --build ./ or make

cmake --install ./ or make install

ctest -L combustion


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730 changes: 730 additions & 0 deletions examples/flame2d/datin/Burke12.xml
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319 changes: 319 additions & 0 deletions examples/flame2d/datin/Burke12.yaml
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generator: ctml2yaml
cantera-version: 2.6.0
date: Wed, 19 Jul 2023 22:56:09 +0800
input-files: [Burke12.xml]

phases:
- name: gas
elements: [H, O, N, Ar, He, C]
species: [H, H2, O, OH, H2O, O2, HO2, H2O2, AR, HE, N2]
thermo: ideal-gas
transport: mixture-averaged
kinetics: gas
reactions: all
state: {T: 300.0 K, P: 1.01325e+05 Pa}

species:
- name: H
composition: {H: 1.0}
note: L6/94
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
- [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
transport:
model: gas
geometry: atom
well-depth: 145.0
diameter: 2.05
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 0.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: H2
composition: {H: 2.0}
note: REFELEMENTtpis78
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
-917.935173, 0.683010238]
- [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16,
-813.065581, -1.02432865]
transport:
model: gas
geometry: linear
well-depth: 38.0
diameter: 2.92
dipole: 0.0
polarizability: 0.79
rotational-relaxation: 280.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: O
composition: {O: 1.0}
note: L1/90
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
2.91222592e+04, 2.05193346]
- [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16,
2.9226012e+04, 4.92229457]
transport:
model: gas
geometry: atom
well-depth: 80.0
diameter: 2.75
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 0.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: OH
composition: {H: 1.0, O: 1.0}
note: HYDROXYLRADIIU3/03
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12,
3368.89836, -0.103998477]
- [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15,
3697.80808, 5.84494652]
transport:
model: gas
geometry: linear
well-depth: 80.0
diameter: 2.75
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 0.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: H2O
composition: {H: 2.0, O: 1.0}
note: L5/89
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12, -3.0293726e+04,
-0.84900901]
- [2.6770389, 2.9731816e-03, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15, -2.9885894e+04,
6.88255]
transport:
model: gas
geometry: nonlinear
well-depth: 572.4
diameter: 2.605
dipole: 1.844
polarizability: 0.0
rotational-relaxation: 4.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: O2
composition: {O: 2.0}
note: REFELEMENTRUS89
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
-1063.94356, 3.65767573]
- [3.66096065, 6.56365811e-04, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15,
-1215.97718, 3.41536279]
transport:
model: gas
geometry: linear
well-depth: 107.4
diameter: 3.458
dipole: 0.0
polarizability: 1.6
rotational-relaxation: 3.8
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: HO2
composition: {H: 1.0, O: 2.0}
note: T1/09
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 5000.0]
data:
- [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12,
264.018485, 3.7166622]
- [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16,
31.0206839, 2.95767672]
transport:
model: gas
geometry: nonlinear
well-depth: 107.4
diameter: 3.458
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 1.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: H2O2
composition: {H: 2.0, O: 2.0}
note: T8/03
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12,
-1.77067437e+04, 3.27373319]
- [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14,
-1.80071775e+04, 0.664970694]
transport:
model: gas
geometry: nonlinear
well-depth: 107.4
diameter: 3.458
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 3.8
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: AR
composition: {Ar: 1.0}
note: REFELEMENTg5/97
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491]
transport:
model: gas
geometry: atom
well-depth: 136.5
diameter: 3.33
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 0.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: HE
composition: {He: 1.0}
note: REFELEMENTg5/97
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974]
- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974]
transport:
model: gas
geometry: atom
well-depth: 10.2
diameter: 2.576
dipole: 0.0
polarizability: 0.0
rotational-relaxation: 0.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0
- name: N2
composition: {N: 2.0}
note: REFELEMENTG8/02
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
- [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12,
-1046.97628, 2.96747038]
- [2.95257637, 1.3969004e-03, -4.92631603e-07, 7.86010195e-11, -4.60755204e-15,
-923.948688, 5.87188762]
transport:
model: gas
geometry: linear
well-depth: 97.53
diameter: 3.621
dipole: 0.0
polarizability: 1.76
rotational-relaxation: 4.0
dispersion-coefficient: 0.0
quadrupole-polarizability: 0.0

reactions:
- equation: H + O2 <=> O + OH
rate-constant: {A: 1.04e+11, b: 0.0, Ea: 1.5286e+04 cal/mol}
- equation: O + H2 <=> H + OH
rate-constant: {A: 3.818e+09, b: 0.0, Ea: 7948.0 cal/mol}
duplicate: true
- equation: O + H2 <=> H + OH
rate-constant: {A: 8.792e+11, b: 0.0, Ea: 1.917e+04 cal/mol}
duplicate: true
- equation: H2 + OH <=> H2O + H
rate-constant: {A: 2.16e+05, b: 1.51, Ea: 3430.0 cal/mol}
- equation: OH + OH <=> O + H2O
rate-constant: {A: 33.4, b: 2.42, Ea: -1930.0 cal/mol}
- equation: H2 + M <=> H + H + M
type: three-body
rate-constant: {A: 4.577e+16, b: -1.4, Ea: 1.0438e+05 cal/mol}
efficiencies: {AR: 0.0, H2: 2.5, H2O: 12.0, HE: 0.0}
- equation: H2 + AR <=> H + H + AR
rate-constant: {A: 5.84e+15, b: -1.1, Ea: 1.0438e+05 cal/mol}
- equation: H2 + HE <=> H + H + HE
rate-constant: {A: 5.84e+15, b: -1.1, Ea: 1.0438e+05 cal/mol}
- equation: O + O + M <=> O2 + M
type: three-body
rate-constant: {A: 6.165e+09, b: -0.5, Ea: 0.0 cal/mol}
efficiencies: {AR: 0.0, H2: 2.5, H2O: 12.0, HE: 0.0}
- equation: O + O + AR <=> O2 + AR
rate-constant: {A: 1.886e+07, b: 0.0, Ea: -1788.0 cal/mol}
- equation: O + O + HE <=> O2 + HE
rate-constant: {A: 1.886e+07, b: 0.0, Ea: -1788.0 cal/mol}
- equation: O + H + M <=> OH + M
type: three-body
rate-constant: {A: 4.714e+12, b: -1.0, Ea: 0.0 cal/mol}
efficiencies: {AR: 0.75, H2: 2.5, H2O: 12.0, HE: 0.75}
- equation: H2O + M <=> H + OH + M
type: three-body
rate-constant: {A: 6.064e+24, b: -3.322, Ea: 1.2079e+05 cal/mol}
efficiencies: {H2: 3.0, H2O: 0.0, HE: 1.1, O2: 1.5}
- equation: H2O + H2O <=> H + OH + H2O
rate-constant: {A: 1.006e+23, b: -2.44, Ea: 1.2018e+05 cal/mol}
- equation: H + O2 (+ M) <=> HO2 (+ M)
type: falloff
high-P-rate-constant: {A: 4.65084e+09, b: 0.44, Ea: 0.0 cal/mol}
low-P-rate-constant: {A: 6.366e+14, b: -1.72, Ea: 524.8 cal/mol}
efficiencies: {AR: 0.67, H2: 2.0, H2O: 14.0, HE: 0.8, O2: 0.78}
Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30}
- equation: HO2 + H <=> H2 + O2
rate-constant: {A: 2750.0, b: 2.09, Ea: -1451.0 cal/mol}
- equation: HO2 + H <=> OH + OH
rate-constant: {A: 7.079e+10, b: 0.0, Ea: 295.0 cal/mol}
- equation: HO2 + O <=> O2 + OH
rate-constant: {A: 2.85e+07, b: 1.0, Ea: -723.93 cal/mol}
- equation: HO2 + OH <=> H2O + O2
rate-constant: {A: 2.89e+10, b: 0.0, Ea: -497.0 cal/mol}
- equation: HO2 + HO2 <=> H2O2 + O2
rate-constant: {A: 4.2e+11, b: 0.0, Ea: 1.1982e+04 cal/mol}
duplicate: true
- equation: HO2 + HO2 <=> H2O2 + O2
rate-constant: {A: 1.3e+08, b: 0.0, Ea: -1629.3 cal/mol}
duplicate: true
- equation: H2O2 (+ M) <=> OH + OH (+ M)
type: falloff
high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04 cal/mol}
low-P-rate-constant: {A: 2.49e+21, b: -2.3, Ea: 4.8749e+04 cal/mol}
efficiencies: {H2: 3.7, H2O: 7.5, H2O2: 7.7, HE: 0.65, O2: 1.2}
Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30}
- equation: H2O2 + H <=> H2O + OH
rate-constant: {A: 2.41e+10, b: 0.0, Ea: 3970.0 cal/mol}
- equation: H2O2 + H <=> HO2 + H2
rate-constant: {A: 4.82e+10, b: 0.0, Ea: 7950.0 cal/mol}
- equation: H2O2 + O <=> OH + HO2
rate-constant: {A: 9550.0, b: 2.0, Ea: 3970.0 cal/mol}
- equation: H2O2 + OH <=> HO2 + H2O
rate-constant: {A: 1.74e+09, b: 0.0, Ea: 318.0 cal/mol}
duplicate: true
- equation: H2O2 + OH <=> HO2 + H2O
rate-constant: {A: 7.59e+10, b: 0.0, Ea: 7270.0 cal/mol}
duplicate: true
35 changes: 35 additions & 0 deletions examples/flame2d/datin/controller
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############################################################
# control file for ASTR code #
############################################################

# lwsequ,lwslic,lavg,lcracon
t, f, f, f

# maxstep,feqchkpt,feqwsequ,feqslice,feqlist,feqavg
375000, 2500, 2500, 50, 50, 50

# deltat
2.d-9

# The controller file will be read during a simulation,
# everytime after dumping checkpoint.

#+---------------+-----------------------------------------+
#| lwsequ | to output flowfield sequence |
#| lwslic | to output flowfield at given i/j/k cut |
#| | , slice.dat will be required to define |
#| | i/j/k position |
#| lavg | to calculate statistics and also output |
#| | meanflow, 2order and 3order files. |
#+---------------+-----------------------------------------+
#| maxstep | the max step to run. |
#| feqchkpt | frequency of writing checkpoint |
#| feqwsequ | frequency of writing flowfield sequence |
#| feqslice | frequency of writing slices |
#| feqlist | frequency of listing log |
#| feqavg | frequency of averaging flowfield |
#| feqchkpt | frequency of outputting checkpoint |
#+---------------+-----------------------------------------+
#| deltat | the time step |
#+---------------+-----------------------------------------+

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