267 lines
12 KiB
Text
267 lines
12 KiB
Text
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
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ideal_gas(name='gas',
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elements="H C",
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species="""H R1A R1B P1 R2
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P2A P2B R3 P3A P3B
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R4 P4 R5 P5A P5B
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R6 P6A P6B""",
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reactions='all',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name='H',
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atoms='H:1',
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thermo=(NASA([200.00, 1000.00],
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[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
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2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
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-4.46682853E-01]),
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NASA([1000.00, 3500.00],
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[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
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-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
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-4.46682914E-01])))
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species(name='R1A',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R1B',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P1',
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atoms='H:7 C:2',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R2',
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atoms='H:7 C:2',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P2A',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P2B',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R3',
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atoms='H:7 C:2',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P3A',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P3B',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R4',
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atoms='H:3 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P4',
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atoms='H:3 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R5',
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atoms='H:7 C:2',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P5A',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P5B',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R6',
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atoms='H:8 C:2',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P6A',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P6B',
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atoms='H:4 C:1',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction 1
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pdep_arrhenius('R1A + R1B <=> P1 + H',
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[(0.01, 'atm'), 1.212400e+16, -0.5779, 10872.7],
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[(1.0, 'atm'), 4.910800e+31, -4.8507, 24772.8],
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[(10.0, 'atm'), 1.286600e+47, -9.0246, 39796.5],
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[(100.0, 'atm'), 5.963200e+56, -11.529, 52599.6])
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# Reaction 2
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pdep_arrhenius('H + R2 <=> P2A + P2B',
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[(0.001316, 'atm'), 1.230000e+08, 1.53, 4737.0],
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[(0.039474, 'atm'), 2.720000e+09, 1.2, 6834.0],
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[(1.0, 'atm'), 1.260000e+20, -1.83, 15003.0],
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[(1.0, 'atm'), 1.230000e+04, 2.68, 6335.0],
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[(10.0, 'atm'), 1.680000e+16, -0.6, 14754.0],
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[(10.0, 'atm'), 3.310000e+08, 1.14, 8886.0],
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[(100.0, 'atm'), 1.370000e+17, -0.79, 17603.0],
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[(100.0, 'atm'), 1.280000e+06, 1.71, 9774.0])
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# Reaction 3
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pdep_arrhenius('H + R3 <=> P3A + P3B',
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[(0.001315789, 'atm'), 2.440000e+10, 1.04, 3980.0],
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[(0.039473684, 'atm'), 3.890000e+10, 0.989, 4114.0],
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[(1.0, 'atm'), 3.460000e+12, 0.442, 5463.0],
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[(10.0, 'atm'), 1.720000e+14, -0.01, 7134.0],
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[(100.0, 'atm'), -7.410000e+30, -5.54, 12108.0],
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[(100.0, 'atm'), 1.900000e+15, -0.29, 8306.0])
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# Reaction 4
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pdep_arrhenius('H + R4 <=> H + P4',
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[(10.0, 'atm'), 1.740000e+07, 1.98, 4521.0])
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# Reaction 5
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chebyshev_reaction('R5 + H (+ M) <=> P5A + P5B (+M)',
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Tmin=300.0, Tmax=2000.0,
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Pmin=(0.0098692326671601278, 'atm'), Pmax=(98.692326671601279, 'atm'),
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coeffs=[[ 8.28830e+00, -1.13970e+00, -1.20590e-01, 1.60340e-02],
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[ 1.97640e+00, 1.00370e+00, 7.28650e-03, -3.04320e-02],
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[ 3.17700e-01, 2.68890e-01, 9.48060e-02, -7.63850e-03],
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[-3.12850e-02, -3.94120e-02, 4.43750e-02, 1.44580e-02]])
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# Reaction 6
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chebyshev_reaction('R6 <=> P6A + P6B',
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Tmin=290.0, Tmax=3000.0,
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Pmin=(0.0098692326671601278, 'atm'), Pmax=(98.692326671601279, 'atm'),
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coeffs=[[-1.44280e+01, 2.59970e-01, -2.24320e-02, -2.78700e-03],
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[ 2.20630e+01, 4.88090e-01, -3.96430e-02, -5.48110e-03],
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[-2.32940e-01, 4.01900e-01, -2.60730e-02, -5.04860e-03],
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[-2.93660e-01, 2.85680e-01, -9.33730e-03, -4.01020e-03],
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[-2.26210e-01, 1.69190e-01, 4.85810e-03, -2.38030e-03],
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[-1.43220e-01, 7.71110e-02, 1.27080e-02, -6.41540e-04]])
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