units(length='cm', time='s', quantity='mol', act_energy='J/mol') ideal_gas(name='gas', elements="O H C N", species="""C3H8 C3H3 O H OH CO H2 O2 H2O HO2 H2O2 CH CH2 CH3 CH4 C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H6 I*C3H7 N*C3H7 CO2 HCO CH2O C2HO C3H4 C3H5 N2""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='C3H8', atoms='H:8 C:3', thermo=(NASA([300.00, 1000.00], [ 8.96920800E-01, 2.66898610E-02, 5.43142510E-06, -2.12600070E-08, 9.24333010E-12, -1.39549180E+04, 1.93553310E+01]), NASA([1000.00, 5000.00], [ 7.52521710E+00, 1.88903400E-02, -6.28392440E-06, 9.17937280E-10, -4.81240990E-14, -1.64645470E+04, -1.78439030E+01])), transport=gas_transport(geom='nonlinear', diam=4.992, well_depth=268.5, rot_relax=1.0), note='L4/80') species(name='C3H3', atoms='H:3 C:3', thermo=(NASA([300.00, 1000.00], [ 3.09084080E+00, 1.35495820E-02, 2.72535330E-06, -1.43631850E-08, 7.19814100E-12, 3.73565440E+04, 8.49168900E+00]), NASA([1000.00, 5000.00], [ 5.74697260E+00, 9.61553130E-03, -3.80514910E-06, 6.89939070E-10, -4.65615970E-14, 3.65299310E+04, -5.86345020E+00])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0)) species(name='O', atoms='O:1', thermo=(NASA([300.00, 1000.00], [ 2.94642870E+00, -1.63816650E-03, 2.42103160E-06, -1.60284320E-09, 3.89069640E-13, 2.91476440E+04, 2.96399490E+00]), NASA([1000.00, 5000.00], [ 2.54205960E+00, -2.75506190E-05, -3.10280330E-09, 4.55106740E-12, -4.36805150E-16, 2.92308030E+04, 4.92030800E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='J6/62') species(name='H', atoms='H:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, -4.60117620E-01]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, -4.60117630E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='J9/65') species(name='OH', atoms='H:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.83655180E+00, -1.07020140E-03, 9.48497570E-07, 2.08435750E-10, -2.33842650E-13, 3.67158070E+03, 4.98054560E-01]), NASA([1000.00, 5000.00], [ 2.91312300E+00, 9.54182480E-04, -1.90843250E-07, 1.27307950E-11, 2.48039410E-16, 3.96470600E+03, 5.42887350E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='J12/70') species(name='CO', atoms='C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.71009280E+00, -1.61909640E-03, 3.69235940E-06, -2.03196740E-09, 2.39533440E-13, -1.43563100E+04, 2.95553510E+00]), NASA([1000.00, 5000.00], [ 2.98406960E+00, 1.48913900E-03, -5.78996840E-07, 1.03645770E-10, -6.93535500E-15, -1.42452280E+04, 6.34791560E+00])), transport=gas_transport(geom='linear', diam=3.631, well_depth=104.2, polar=1.95, rot_relax=1.8), note='J9/65') species(name='H2', atoms='H:2', thermo=(NASA([300.00, 1000.00], [ 3.05744510E+00, 2.67652000E-03, -5.80991620E-06, 5.52103910E-09, -1.81227390E-12, -9.88904740E+02, -2.29970560E+00]), NASA([1000.00, 5000.00], [ 3.10019010E+00, 5.11194640E-04, 5.26442100E-08, -3.49099730E-11, 3.69453450E-15, -8.77380420E+02, -1.96294210E+00])), transport=gas_transport(geom='linear', diam=2.69, well_depth=99.5, polar=0.79, rot_relax=280.0), note='J3/61') species(name='O2', atoms='O:2', thermo=(NASA([300.00, 1000.00], [ 3.62559850E+00, -1.87821840E-03, 7.05545440E-06, -6.76351370E-09, 2.15559930E-12, -1.04752260E+03, 4.30527780E+00]), NASA([1000.00, 5000.00], [ 3.62195350E+00, 7.36182640E-04, -1.96522280E-07, 3.62015580E-11, -2.89456270E-15, -1.20198250E+03, 3.61509600E+00])), transport=gas_transport(geom='linear', diam=3.382, well_depth=126.3, polar=1.6, rot_relax=3.8), note='J9/65') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([300.00, 1000.00], [ 4.07012750E+00, -1.10844990E-03, 4.15211800E-06, -2.96374040E-09, 8.07021030E-13, -3.02797220E+04, -3.22700460E-01]), NASA([1000.00, 5000.00], [ 2.71676330E+00, 2.94513740E-03, -8.02243740E-07, 1.02266820E-10, -4.84721450E-15, -2.99058260E+04, 6.63056710E+00])), transport=gas_transport(geom='nonlinear', diam=2.884, well_depth=583.7, rot_relax=4.0), note='J3/61') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([298.00, 1000.00], [ 3.24114920E+00, 3.16546230E-03, 7.38710180E-07, -2.36525110E-09, 9.52097990E-13, -8.58022400E+02, 8.11793900E+00]), NASA([1000.00, 6000.00], [ 4.09799720E+00, 2.08482290E-03, -5.02545790E-07, 5.41347180E-11, -2.23966310E-15, -1.17477800E+03, 3.33242700E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8)) species(name='H2O2', atoms='H:2 O:2', thermo=(NASA([300.00, 1000.00], [ 3.38875360E+00, 6.56922600E-03, -1.48501260E-07, -4.62580550E-09, 2.47151470E-12, -1.76631470E+04, 6.78536310E+00]), NASA([1000.00, 5000.00], [ 4.57316670E+00, 4.33613630E-03, -1.47468880E-06, 2.34890370E-10, -1.43165360E-14, -1.80069610E+04, 5.01136960E-01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='L2/69') species(name='CH', atoms='H:1 C:1', thermo=(NASA([300.00, 1000.00], [ 3.56327520E+00, -2.00313720E-04, -4.01298140E-07, 1.82269220E-09, -8.67683110E-13, 7.04055060E+04, 1.76280230E+00]), NASA([1000.00, 5000.00], [ 2.26731160E+00, 2.20430000E-03, -6.22501910E-07, 6.96899400E-11, -2.12749520E-15, 7.08380370E+04, 8.78893520E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='J12/67') species(name='CH2', atoms='H:2 C:1', thermo=(NASA([300.00, 1000.00], [ 3.58833470E+00, 2.17241370E-03, -1.33234080E-06, 1.94694450E-09, -8.94313940E-13, 4.53151880E+04, 2.26278690E+00]), NASA([1000.00, 5000.00], [ 2.75254790E+00, 3.97820470E-03, -1.49217310E-06, 2.59568990E-10, -1.71106730E-14, 4.55477590E+04, 6.65347990E+00])), transport=gas_transport(geom='nonlinear', diam=3.8, well_depth=144.0, rot_relax=13.0), note='J12/72') species(name='CH3', atoms='H:3 C:1', thermo=(NASA([300.00, 1000.00], [ 3.46663500E+00, 3.83018450E-03, 1.01168020E-06, -1.88592360E-09, 6.68031820E-13, 1.63131040E+04, 2.41721920E+00]), NASA([1000.00, 5000.00], [ 2.84003270E+00, 6.08690860E-03, -2.17403380E-06, 3.60425760E-10, -2.27253000E-14, 1.64498130E+04, 5.50567510E+00])), transport=gas_transport(geom='nonlinear', diam=3.8, well_depth=144.0, rot_relax=13.0), note='J6/69') species(name='CH4', atoms='H:4 C:1', thermo=(NASA([300.00, 1000.00], [ 3.82619320E+00, -3.97945810E-03, 2.45583400E-05, -2.27329260E-08, 6.96269570E-12, -1.01449500E+04, 8.66900730E-01]), NASA([1000.00, 5000.00], [ 1.50270720E+00, 1.04167980E-02, -3.91815220E-06, 6.77778990E-10, -4.42837060E-14, -9.97870780E+03, 1.07071430E+01])), transport=gas_transport(geom='nonlinear', diam=3.721, well_depth=161.35, rot_relax=13.0), note='J3/61') species(name='C2H', atoms='H:1 C:2', thermo=(NASA([300.00, 1000.00], [ 2.40767980E+00, 1.01745310E-02, -1.38365310E-05, 1.04764140E-08, -3.07593920E-12, 6.28164740E+04, 8.71704100E+00]), NASA([1000.00, 5000.00], [ 4.56483940E+00, 2.00594610E-03, -4.93484810E-07, 7.42849010E-11, -5.43096100E-15, 6.22823560E+04, -1.98727810E+00])), transport=gas_transport(geom='linear', diam=4.1, well_depth=209.0, rot_relax=2.5)) species(name='C2H2', atoms='H:2 C:2', thermo=(NASA([300.00, 1000.00], [ 1.41027680E+00, 1.90572750E-02, -2.45013900E-05, 1.63908720E-08, -4.13454470E-12, 2.61882080E+04, 1.13938270E+01]), NASA([1000.00, 5000.00], [ 4.57510830E+00, 5.12383580E-03, -1.74523540E-06, 2.86730650E-10, -1.79514260E-14, 2.56074280E+04, -3.57379400E+00])), transport=gas_transport(geom='linear', diam=4.08, well_depth=218.8, rot_relax=2.5), note='J3/61') species(name='C2H3', atoms='H:3 C:2', thermo=(NASA([300.00, 1000.00], [ 2.96175990E+00, 8.92724780E-03, -7.53947640E-07, -2.84865170E-09, 1.18926010E-12, 3.23965540E+04, 7.92748760E+00]), NASA([1000.00, 5000.00], [ 6.14009770E+00, 3.73770940E-03, -2.70317220E-07, -1.53774190E-10, 2.19529530E-14, 3.12115170E+04, -9.68643400E+00])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=2.5)) species(name='C2H4', atoms='H:4 C:2', thermo=(NASA([300.00, 1000.00], [ 1.42568210E+00, 1.13831400E-02, 7.98900060E-06, -1.62536790E-08, 6.74912560E-12, 5.33707550E+03, 1.46218190E+01]), NASA([1000.00, 5000.00], [ 3.45521520E+00, 1.14918030E-02, -4.36517500E-06, 7.61550950E-10, -5.01232000E-14, 4.47731190E+03, 2.69879590E+00])), transport=gas_transport(geom='nonlinear', diam=4.081, well_depth=244.8, rot_relax=2.0), note='J9/65') species(name='C2H5', atoms='H:5 C:2', thermo=(NASA([300.00, 1000.00], [ 2.91071870E+00, 9.26902150E-03, 9.04350510E-06, -1.15359640E-08, 3.27956780E-12, 1.27389830E+04, 7.78620670E+00]), NASA([1000.00, 5000.00], [ 3.31212810E+00, 1.39507360E-02, -5.07431880E-06, 8.28573100E-10, -5.02697720E-14, 1.22774910E+04, 4.10151290E+00])), transport=gas_transport(geom='nonlinear', diam=4.302, well_depth=252.3, rot_relax=2.0)) species(name='C2H6', atoms='H:6 C:2', thermo=(NASA([300.00, 1000.00], [ 2.14157880E+00, 1.05297200E-02, 1.87302740E-05, -2.66911870E-08, 1.00493320E-11, -1.14104860E+04, 1.16477570E+01]), NASA([1000.00, 1500.00], [ 2.15552810E+00, 1.47798610E-02, 2.33528040E-06, -6.41464280E-09, 1.90369250E-12, -1.15245170E+04, 1.07763160E+01])), transport=gas_transport(geom='nonlinear', diam=4.371, well_depth=241.0, rot_relax=2.0), note='L5/72') species(name='C3H6', atoms='H:6 C:3', thermo=(NASA([300.00, 1000.00], [ 1.49330710E+00, 2.09251750E-02, 4.48679380E-06, -1.66891210E-08, 7.15814650E-12, 1.07482640E+03, 1.61453400E+01]), NASA([1000.00, 5000.00], [ 6.73225690E+00, 1.49083360E-02, -4.94989940E-06, 7.21202210E-10, -3.76620430E-14, -9.23570310E+02, -1.33133480E+01])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0), note='T12/81') species(name='I*C3H7', atoms='H:7 C:3', thermo=(NASA([300.00, 1000.00], [ 1.71329980E+00, 2.54261640E-02, 1.58080820E-06, -1.82128620E-08, 8.82771030E-12, 7.53580860E+03, 1.29790080E+01]), NASA([1000.00, 5000.00], [ 8.06336880E+00, 1.57448760E-02, -5.18239180E-06, 7.47724550E-10, -3.85442210E-14, 5.31387110E+03, -2.19264680E+01])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0), note='T8/81') species(name='N*C3H7', atoms='H:7 C:3', thermo=(NASA([300.00, 1000.00], [ 1.92253680E+00, 2.47892740E-02, 1.81024920E-06, -1.78326580E-08, 8.58299630E-12, 9.71328120E+03, 1.39927150E+01]), NASA([1000.00, 5000.00], [ 7.97829060E+00, 1.57611330E-02, -5.17324320E-06, 7.44389220E-10, -3.82497820E-14, 7.57940230E+03, -1.93561100E+01])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0), note='T8/81') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([300.00, 1000.00], [ 2.40077970E+00, 8.73509570E-03, -6.60708780E-06, 2.00218610E-09, 6.32740390E-16, -4.83775270E+04, 9.69514570E+00]), NASA([1000.00, 5000.00], [ 4.46080410E+00, 3.09817190E-03, -1.23925710E-06, 2.27413250E-10, -1.55259540E-14, -4.89614420E+04, -9.86359820E-01])), transport=gas_transport(geom='linear', diam=3.769, well_depth=245.3, polar=2.65, rot_relax=2.1), note='J9/65') species(name='HCO', atoms='H:1 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.88401920E+00, -8.29744480E-04, 7.79008090E-06, -7.06169620E-09, 1.99717300E-12, 4.05638600E+03, 4.83541330E+00]), NASA([1000.00, 5000.00], [ 3.47383480E+00, 3.43702270E-03, -1.36326640E-06, 2.49286450E-10, -1.70443310E-14, 3.95940050E+03, 6.04533400E+00])), transport=gas_transport(geom='linear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='J12/70') species(name='CH2O', atoms='H:2 C:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.79637830E+00, -2.57017850E-03, 1.85488150E-05, -1.78691770E-08, 5.55044510E-12, -1.50889470E+04, 4.75481630E+00]), NASA([1000.00, 5000.00], [ 2.83642490E+00, 6.86052980E-03, -2.68826470E-06, 4.79712580E-10, -3.21184060E-14, -1.52360310E+04, 7.85311690E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='J3/61') species(name='C2HO', atoms='H:1 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 2.32547510E+00, 1.57607580E-02, -1.02774140E-05, -3.52127740E-10, 1.79253480E-12, 1.98406020E+04, 1.07699810E+01]), NASA([1000.00, 4000.00], [ 7.61162310E+00, 1.41202180E-03, 4.46720550E-07, -2.47232550E-10, 2.60930350E-14, 1.84811750E+04, -1.63521220E+01])), transport=gas_transport(geom='linear', diam=2.5, well_depth=150.0, rot_relax=2.5)) species(name='C3H4', atoms='H:4 C:3', thermo=(NASA([300.00, 1000.00], [ 3.25857510E+00, 1.24634100E-02, 1.00955880E-05, -2.13096330E-08, 9.23291860E-12, 2.14665780E+04, 7.28525930E+00]), NASA([1000.00, 5000.00], [ 5.04061860E+00, 1.25320880E-02, -4.51793050E-06, 7.29732380E-10, -4.36503570E-14, 2.08668410E+04, -2.81389330E+00])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0)) species(name='C3H5', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [-5.41004000E-01, 2.72841010E-02, -9.63653290E-07, -1.91294620E-08, 9.83941750E-12, 1.51303950E+04, 2.60673370E+01]), NASA([1000.00, 5000.00], [ 7.90919780E+00, 1.21152550E-02, -4.11758630E-06, 6.15667960E-10, -3.32357330E-14, 1.23541560E+04, -1.96723330E+01])), transport=gas_transport(geom='nonlinear', diam=4.982, well_depth=266.8, rot_relax=1.0), note='U12/77') species(name='N2', atoms='N:2', thermo=(NASA([300.00, 1000.00], [ 3.67482610E+00, -1.20815000E-03, 2.32401020E-06, -6.32175590E-10, -2.25772530E-13, -1.06115880E+03, 2.35804240E+00]), NASA([1000.00, 5000.00], [ 2.89631940E+00, 1.51548660E-03, -5.72352770E-07, 9.98073930E-11, -6.52235550E-15, -9.05861840E+02, 6.16151480E+00])), transport=gas_transport(geom='linear', diam=3.632, well_depth=104.23, polar=1.76, rot_relax=4.0), note='J9/65') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction('O2 + H => OH + O', [2.000000e+14, 0.0, 70300.0]) # Reaction 2 reaction('OH + O => O2 + H', [1.568000e+13, 0.0, 3520.0]) # Reaction 3 reaction('H2 + O => OH + H', [5.060000e+04, 2.67, 26300.0]) # Reaction 4 reaction('OH + H => H2 + O', [2.222000e+04, 2.67, 18290.0]) # Reaction 5 reaction('H2 + OH => H2O + H', [1.000000e+08, 1.6, 13800.0]) # Reaction 6 reaction('H2O + H => H2 + OH', [4.312000e+08, 1.6, 76460.0]) # Reaction 7 reaction('OH + OH => H2O + O', [1.500000e+09, 1.14, 420.0]) # Reaction 8 reaction('H2O + O => OH + OH', [1.473000e+10, 1.14, 71090.0]) # Reaction 9 three_body_reaction('O2 + H + M => HO2 + M', [2.300000e+18, -0.8, 0.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 10 three_body_reaction('HO2 + M => O2 + H + M', [3.190000e+18, -0.8, 195390.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 11 reaction('HO2 + H => OH + OH', [1.500000e+14, 0.0, 4200.0]) # Reaction 12 reaction('HO2 + H => H2 + O2', [2.500000e+13, 0.0, 2900.0]) # Reaction 13 reaction('HO2 + OH => H2O + O2', [6.000000e+13, 0.0, 0.0]) # Reaction 14 reaction('HO2 + H => H2O + O', [3.000000e+13, 0.0, 7200.0]) # Reaction 15 reaction('HO2 + O => OH + O2', [1.800000e+13, 0.0, -1700.0]) # Reaction 16 reaction('HO2 + HO2 => H2O2 + O2', [2.500000e+11, 0.0, -5200.0]) # Reaction 17 three_body_reaction('OH + OH + M => H2O2 + M', [3.250000e+22, -2.0, 0.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 18 three_body_reaction('H2O2 + M => OH + OH + M', [1.692000e+24, -2.0, 202290.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 19 reaction('H2O2 + H => H2O + OH', [1.000000e+13, 0.0, 15000.0]) # Reaction 20 reaction('H2O2 + OH => H2O + HO2', [5.400000e+12, 0.0, 4200.0]) # Reaction 21 reaction('H2O + HO2 => H2O2 + OH', [1.802000e+13, 0.0, 134750.0]) # Reaction 22 three_body_reaction('H + H + M => H2 + M', [1.800000e+18, -1.0, 0.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 23 three_body_reaction('OH + H + M => H2O + M', [2.200000e+22, -2.0, 0.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 24 three_body_reaction('O + O + M => O2 + M', [2.900000e+17, -1.0, 0.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 25 reaction('CO + OH => CO2 + H', [4.400000e+06, 1.5, -3100.0]) # Reaction 26 reaction('CO2 + H => CO + OH', [4.956000e+08, 1.5, 89760.0]) # Reaction 27 reaction('CH + O2 => HCO + O', [3.000000e+13, 0.0, 0.0]) # Reaction 28 reaction('CO2 + CH => HCO + CO', [3.400000e+12, 0.0, 2900.0]) # Reaction 29 reaction('HCO + H => CO + H2', [2.000000e+14, 0.0, 0.0]) # Reaction 30 reaction('HCO + OH => CO + H2O', [1.000000e+14, 0.0, 0.0]) # Reaction 31 reaction('HCO + O2 => CO + HO2', [3.000000e+12, 0.0, 0.0]) # Reaction 32 three_body_reaction('HCO + M => CO + H + M', [7.100000e+14, 0.0, 70300.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 33 three_body_reaction('CO + H + M => HCO + M', [1.136000e+15, 0.0, 9970.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 34 reaction('CH2 + H => CH + H2', [8.400000e+09, 1.5, 1400.0]) # Reaction 35 reaction('CH + H2 => CH2 + H', [5.830000e+09, 1.5, 13080.0]) # Reaction 36 reaction('CH2 + O => CO + H + H', [8.000000e+13, 0.0, 0.0]) # Reaction 37 reaction('CH2 + O2 => CO + OH + H', [6.500000e+12, 0.0, 6300.0]) # Reaction 38 reaction('CH2 + O2 => CO2 + H + H', [6.500000e+12, 0.0, 6300.0]) # Reaction 39 reaction('CH2O + H => HCO + H2', [2.500000e+13, 0.0, 16700.0]) # Reaction 40 reaction('CH2O + O => HCO + OH', [3.500000e+13, 0.0, 14600.0]) # Reaction 41 reaction('CH2O + OH => HCO + H2O', [3.000000e+13, 0.0, 5000.0]) # Reaction 42 three_body_reaction('CH2O + M => HCO + H + M', [1.400000e+17, 0.0, 320000.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 43 reaction('CH3 + H => CH2 + H2', [1.800000e+14, 0.0, 63000.0]) # Reaction 44 reaction('CH2 + H2 => CH3 + H', [3.680000e+13, 0.0, 44300.0]) # Reaction 45 falloff_reaction('CH3 + H (+ M) => CH4 (+ M)', kf=[2.108000e+14, 0.0, 0.0], kf0=[6.257000e+23, -1.8, 0.0], falloff=Troe(A=0.577, T3=1e-50, T1=2370.0)) # Reaction 46 reaction('CH3 + O => CH2O + H', [7.000000e+13, 0.0, 0.0]) # Reaction 47 falloff_reaction('CH3 + CH3 (+ M) => C2H6 (+ M)', kf=[3.613000e+13, 0.0, 0.0], kf0=[1.270000e+41, -7.0, 11560.0], falloff=Troe(A=0.62, T3=73.0, T1=1180.0)) # Reaction 48 reaction('CH3 + O2 => CH2O + OH', [3.400000e+11, 0.0, 37400.0]) # Reaction 49 reaction('CH4 + H => CH3 + H2', [2.200000e+04, 3.0, 36600.0]) # Reaction 50 reaction('CH3 + H2 => CH4 + H', [8.391000e+02, 3.0, 34560.0]) # Reaction 51 reaction('CH4 + O => CH3 + OH', [1.200000e+07, 2.1, 31900.0]) # Reaction 52 reaction('CH4 + OH => CH3 + H2O', [1.600000e+06, 2.1, 10300.0]) # Reaction 53 reaction('CH3 + H2O => CH4 + OH', [2.631000e+05, 2.1, 70920.0]) # Reaction 54 reaction('C2H + H2 => C2H2 + H', [1.100000e+13, 0.0, 12000.0]) # Reaction 55 reaction('C2H2 + H => C2H + H2', [5.270000e+13, 0.0, 119950.0]) # Reaction 56 reaction('C2H + O2 => C2HO + O', [5.000000e+13, 0.0, 6300.0]) # Reaction 57 reaction('C2HO + H => CH2 + CO', [3.000000e+13, 0.0, 0.0]) # Reaction 58 reaction('CH2 + CO => C2HO + H', [2.361000e+12, 0.0, -29390.0]) # Reaction 59 reaction('C2HO + O => CO + CO + H', [1.000000e+14, 0.0, 0.0]) # Reaction 60 reaction('C2H2 + O => CH2 + CO', [4.100000e+08, 1.5, 7100.0]) # Reaction 61 reaction('C2H2 + O => C2HO + H', [4.300000e+14, 0.0, 50700.0]) # Reaction 62 reaction('C2H2 + OH => C2H + H2O', [1.000000e+13, 0.0, 29300.0]) # Reaction 63 reaction('C2H + H2O => C2H2 + OH', [9.000000e+12, 0.0, -15980.0]) # Reaction 64 reaction('C2H2 + CH => C3H3', [2.100000e+14, 0.0, -0.5]) # Reaction 65 reaction('C2H3 + H => C2H2 + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 66 reaction('C2H3 + O2 => C2H2 + HO2', [5.400000e+11, 0.0, 0.0]) # Reaction 67 falloff_reaction('C2H3 (+ M) => C2H2 + H (+ M)', kf=[2.000000e+14, 0.0, 166290.0], kf0=[1.187000e+42, -7.5, 190400.0], falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) # Reaction 68 falloff_reaction('C2H2 + H (+ M) => C2H3 (+ M)', kf=[1.053000e+14, 0.0, 3390.0], kf0=[6.249555e+41, -7.5, 27500.0], falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) # Reaction 69 reaction('C2H4 + H => C2H3 + H2', [1.500000e+14, 0.0, 42700.0]) # Reaction 70 reaction('C2H3 + H2 => C2H4 + H', [9.600000e+12, 0.0, 32640.0]) # Reaction 71 reaction('C2H4 + O => CH3 + CO + H', [1.600000e+09, 1.2, 3100.0]) # Reaction 72 reaction('C2H4 + OH => C2H3 + H2O', [3.000000e+13, 0.0, 12600.0]) # Reaction 73 reaction('C2H3 + H2O => C2H4 + OH', [8.283000e+12, 0.0, 65200.0]) # Reaction 74 three_body_reaction('C2H4 + M => C2H2 + H2 + M', [2.500000e+17, 0.0, 319800.0], efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') # Reaction 75 reaction('C2H5 + H => CH3 + CH3', [3.000000e+13, 0.0, 0.0]) # Reaction 76 reaction('CH3 + CH3 => C2H5 + H', [3.547000e+12, 0.0, 49680.0]) # Reaction 77 reaction('C2H5 + O2 => C2H4 + HO2', [2.000000e+12, 0.0, 20900.0]) # Reaction 78 falloff_reaction('C2H5 (+ M) => C2H4 + H (+ M)', kf=[1.300000e+13, 0.0, 167000.0], kf0=[1.000000e+16, 0.0, 126000.0], falloff=Troe(A=0.5, T3=422.8, T1=422.8)) # Reaction 79 falloff_reaction('C2H4 + H (+ M) => C2H5 (+ M)', kf=[2.073000e+13, 0.0, 13610.0], kf0=[1.594615e+15, 0.0, -27390.0], falloff=Troe(A=0.5, T3=422.8, T1=422.8)) # Reaction 80 reaction('C2H6 + H => C2H5 + H2', [5.400000e+02, 3.5, 21800.0]) # Reaction 81 reaction('C2H6 + O => C2H5 + OH', [3.000000e+07, 2.0, 21400.0]) # Reaction 82 reaction('C2H6 + OH => C2H5 + H2O', [6.300000e+06, 2.0, 2700.0]) # Reaction 83 reaction('C3H3 + O2 => C2HO + CH2O', [6.000000e+12, 0.0, 0.0]) # Reaction 84 reaction('C3H3 + O => C2H3 + CO', [3.800000e+13, 0.0, 0.0]) # Reaction 85 reaction('C3H4 => C3H3 + H', [5.000000e+14, 0.0, 370000.0]) # Reaction 86 reaction('C3H3 + H => C3H4', [1.700000e+13, 0.0, 19880.0]) # Reaction 87 reaction('C3H4 + O => C2H2 + CH2O', [1.000000e+12, 0.0, 0.0]) # Reaction 88 reaction('C3H4 + O => C2H3 + HCO', [1.000000e+12, 0.0, 0.0]) # Reaction 89 reaction('C3H4 + OH => C2H3 + CH2O', [1.000000e+12, 0.0, 0.0]) # Reaction 90 reaction('C3H4 + OH => C2H4 + HCO', [1.000000e+12, 0.0, 0.0]) # Reaction 91 reaction('C3H5 => C3H4 + H', [3.980000e+13, 0.0, 293100.0]) # Reaction 92 reaction('C3H4 + H => C3H5', [1.267000e+13, 0.0, 32480.0]) # Reaction 93 reaction('C3H5 + H => C3H4 + H2', [1.000000e+13, 0.0, 0.0]) # Reaction 94 reaction('C3H6 => C2H3 + CH3', [3.150000e+15, 0.0, 359300.0]) # Reaction 95 reaction('C2H3 + CH3 => C3H6', [2.511000e+12, 0.0, -34690.0]) # Reaction 96 reaction('C3H6 + H => C3H5 + H2', [5.000000e+12, 0.0, 6300.0]) # Reaction 97 reaction('N*C3H7 => C2H4 + CH3', [9.600000e+13, 0.0, 129800.0]) # Reaction 98 reaction('N*C3H7 => C3H6 + H', [1.250000e+14, 0.0, 154900.0]) # Reaction 99 reaction('C3H6 + H => N*C3H7', [4.609000e+14, 0.0, 21490.0]) # Reaction 100 reaction('I*C3H7 => C2H4 + CH3', [6.300000e+13, 0.0, 154500.0]) # Reaction 101 reaction('I*C3H7 + O2 => C3H6 + HO2', [1.000000e+12, 0.0, 20900.0]) # Reaction 102 reaction('C3H8 + H => N*C3H7 + H2', [1.300000e+14, 0.0, 40600.0]) # Reaction 103 reaction('C3H8 + H => I*C3H7 + H2', [1.000000e+14, 0.0, 34900.0]) # Reaction 104 reaction('C3H8 + O => N*C3H7 + OH', [3.000000e+13, 0.0, 24100.0]) # Reaction 105 reaction('C3H8 + O => I*C3H7 + OH', [2.600000e+13, 0.0, 18700.0]) # Reaction 106 reaction('C3H8 + OH => N*C3H7 + H2O', [3.700000e+12, 0.0, 6900.0]) # Reaction 107 reaction('C3H8 + OH => I*C3H7 + H2O', [2.800000e+12, 0.0, 3600.0])