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Redefine gas inside reactionTest. (needed?)
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This had been done on a branch. Not sure if it is needed
as things got moved in a confusing rebase.
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@rwest
rwest committed Mar 23, 2024
1 parent 1bd0021 commit a8eaa3b
Showing 1 changed file with 258 additions and 0 deletions.
258 changes: 258 additions & 0 deletions test/rmgpy/reactionTest.py
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Expand Up @@ -2834,6 +2834,264 @@ def setup_class(self):
),
)

yaml_def = '''
phases:
- name: gas
thermo: ideal-gas
kinetics: gas
elements: [O, H, C, Ar]
species: [H(3), H2(2), Ar, 'CH4(15)', 'CO2(16)', 'H2O(27)', 'ethane']
state: {T: 300.0, P: 1 atm}
species:
- name: H(3)
composition:
H: 1.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 4530.901867600916
- 5000.0
data:
- - 2.5000000001661453
- -9.783188983347162e-13
- 1.2596819512415014e-15
- -5.277930593078881e-19
- 6.800532658433119e-23
- 25472.708111815813
- -0.45956624704519783
- - 2.500592799020857
- -5.115902929824364e-07
- 1.6547828950269208e-10
- -2.377612448237651e-14
- 1.2803471670990132e-18
- 25472.158869127587
- -0.46333513970140155
transport:
model: gas
geometry: atom
diameter: 2.0500000000000003
well-depth: 145.00018762466215
note: GRI-Mech
- name: H2(2)
composition:
H: 2.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 1962.846619341607
- 5000.0
data:
- - 3.422537375135907
- 0.0002866496893314833
- -4.146706277029017e-07
- 4.275479318620867e-10
- -9.381187354420037e-14
- -1029.7848997391543
- -3.8636474016423277
- - 2.742187579688893
- 0.0005795394907869701
- 1.9720275938082656e-07
- -6.41094545701619e-11
- 4.960031499670019e-15
- -552.0377872570556
- 0.41409746704388334
transport:
model: gas
geometry: linear
diameter: 2.9200000000000004
well-depth: 38.00012796964137
polarizability: 0.7900000000000005
rotational-relaxation: 280.0
note: GRI-Mech
- name: Ar
composition:
Ar: 1.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 4530.901867600916
- 5000.0
data:
- - 2.5000000001661453
- -9.783188983347162e-13
- 1.2596819512415014e-15
- -5.277930593078881e-19
- 6.800532658433119e-23
- -745.0000000161752
- 4.3663036338083305
- - 2.500592799020857
- -5.115902929824364e-07
- 1.6547828950269208e-10
- -2.377612448237651e-14
- 1.2803471670990132e-18
- -745.5492427043948
- 4.362534741152127
transport:
model: gas
geometry: atom
diameter: 3.3300000000000005
well-depth: 136.50054988458677
note: GRI-Mech
- name: CH4(15)
composition:
C: 1.0
H: 4.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 1084.1078069020866
- 5000.0
data:
- - 4.205422517896672
- -0.005355657423880153
- 2.5112608600526677e-05
- -2.137663165313252e-08
- 5.975378647646274e-12
- -10161.943621852322
- -0.9213055064396248
- - 0.9082237909449653
- 0.011454154918624613
- -4.571777231823375e-06
- 8.292007200389659e-10
- -5.6632230549856994e-14
- -9719.956065874298
- 13.99333195440782
transport:
model: gas
geometry: nonlinear
diameter: 3.746000000000001
well-depth: 141.400440100105
polarizability: 2.600000000000002
rotational-relaxation: 13.0
note: GRI-Mech
- name: CO2(16)
composition:
C: 1.0
O: 2.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 988.1842520972972
- 5000.0
data:
- - 3.2779030798870306
- 0.00275781754853174
- 7.127898540585466e-06
- -1.0785494419158867e-08
- 4.142293572338548e-12
- -48475.60317436775
- 5.978556187622619
- - 4.550710245450814
- 0.0029072866799196347
- -1.1464332193452888e-06
- 2.2579824749945149e-10
- -1.6952668379952472e-14
- -48986.00826414973
- -1.4566068362659845
transport:
model: gas
geometry: linear
diameter: 3.763
well-depth: 244.00106224424113
polarizability: 2.650000000000001
rotational-relaxation: 2.1
note: GRI-Mech
- name: H2O(27)
composition:
H: 2.0
O: 1.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 1281.427000385289
- 5000.0
data:
- - 3.9988204173262214
- -0.0005548349312132653
- 2.767752009914246e-06
- -1.5566582575936828e-09
- 3.023328309078487e-13
- -30274.55689713667
- -0.030895787286065245
- - 3.1956069328926646
- 0.0019523944678669848
- -1.6711495624675118e-07
- -2.979462755546014e-11
- 4.451456960670764e-15
- -30068.70356699274
- 4.043326898815004
transport:
model: gas
geometry: nonlinear
diameter: 2.6050000000000004
well-depth: 572.4019516813576
dipole: 1.8439999999999999
rotational-relaxation: 4.0
note: GRI-Mech
- name: ethane
composition:
C: 2.0
H: 6.0
thermo:
model: NASA7
reference-pressure: 10000.0
temperature-ranges:
- 100.0
- 981.600129524766
- 5000.0
data:
- - 3.746735827545327
- 4.514304989481843e-05
- 4.079754284063908e-05
- -4.5742970844840745e-08
- 1.568495706364532e-11
- -11474.072510153239
- 4.741296000626355
- - 3.346934550045707
- 0.016175062337970676
- -6.009689264233785e-06
- 1.0962363623521483e-09
- -7.723160458980634e-14
- -12094.184681107809
- 3.1041998086666167
transport:
model: gas
geometry: nonlinear
diameter: 4.3020000000000005
well-depth: 252.30104810022812
rotational-relaxation: 1.5
note: GRI-Mech
reactions:
equation: H(3) + H(3) + M <=> H2(2) + M
type: three-body
rate-constant:
A: 1.000000e+18
b: -1.0
Ea: 0.0
efficiencies:
CO2(16): 0.0
CH4(15): 2.0
ethane: 3.0
H2O(27): 0.0
H2(2): 0.0
Ar: 0.63
'''

gas = ct.Solution(yaml=yaml_def)


self.ct_thirdBody = ct.Reaction.from_yaml(
"""
equation: H(3) + H(3) + M <=> H2(2) + M # Reaction 12
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