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