diff --git a/examples/dfHighSpeedFoam/oneD_detonationH2/H2_Li.xml b/examples/dfHighSpeedFoam/oneD_detonationH2/H2_Li.xml deleted file mode 120000 index bcbde31a9..000000000 --- a/examples/dfHighSpeedFoam/oneD_detonationH2/H2_Li.xml +++ /dev/null @@ -1 +0,0 @@ -../../../mechanisms/H2/H2_Li.xml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/oneD_detonationH2/H2_Li.yaml b/examples/dfHighSpeedFoam/oneD_detonationH2/H2_Li.yaml new file mode 120000 index 000000000..efd9acc49 --- /dev/null +++ b/examples/dfHighSpeedFoam/oneD_detonationH2/H2_Li.yaml @@ -0,0 +1 @@ +../../../mechanisms/H2/H2_Li.yaml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties index e0248ca5a..9ab786654 100755 --- a/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties @@ -17,7 +17,7 @@ FoamFile chemistry on; -CanteraMechanismFile "H2_Li.xml"; +CanteraMechanismFile "H2_Li.yaml"; transportModel "Mix"; diff --git a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml deleted file mode 120000 index 346e0398a..000000000 --- a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml +++ /dev/null @@ -1 +0,0 @@ -../../../mechanisms/H2/H2_AR.xml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.yaml b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.yaml new file mode 120000 index 000000000..71bb20c38 --- /dev/null +++ b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.yaml @@ -0,0 +1 @@ +../../../mechanisms/H2/H2_AR.yaml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties index 6e51dd9b8..a06ec4070 100755 --- a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties @@ -17,7 +17,7 @@ FoamFile chemistry on; -CanteraMechanismFile "H2_AR.xml"; +CanteraMechanismFile "H2_AR.yaml"; transportModel "Mix"; diff --git a/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml b/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml deleted file mode 120000 index ec80e592b..000000000 --- a/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml +++ /dev/null @@ -1 +0,0 @@ -../../../mechanisms/H2/H2_Ja.xml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.yaml b/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.yaml new file mode 120000 index 000000000..3d0e2d49b --- /dev/null +++ b/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.yaml @@ -0,0 +1 @@ +../../../mechanisms/H2/H2_Ja.yaml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties index e3821dded..82937b72c 100755 --- a/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties @@ -17,7 +17,7 @@ FoamFile chemistry on; -CanteraMechanismFile "H2_Ja.xml"; +CanteraMechanismFile "H2_Ja.yaml"; transportModel "Mix"; diff --git a/mechanisms/H2/H2_AR.xml b/mechanisms/H2/H2_AR.xml deleted file mode 100755 index 4945c9847..000000000 --- a/mechanisms/H2/H2_AR.xml +++ /dev/null @@ -1,531 +0,0 @@ - - - - - - - H O Ar - H2 O2 H O OH HO2 H2O2 H2O AR - - - 300.0 - 101325.0 - - - - - - - - - - - - H:2 - TPIS78 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - 0.000 - 0.000 - - - - - - O:2 - TPIS89 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 - - - - linear - 107.400 - 3.458 - 0.000 - 1.600 - 3.800 - 0.000 - 0.000 - - - - - - H:1 - L7/88 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - O:1 - L1/90 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - H:1 O:1 - S9/01 - - - - 4.125305610E+00, -3.225449390E-03, 6.527646910E-06, -5.798536430E-09, - 2.062373790E-12, 3.381538120E+03, -6.904329600E-01 - - - - 2.864728860E+00, 1.056504480E-03, -2.590827580E-07, 3.052186740E-11, - -1.331958760E-15, 3.718857740E+03, 5.701640730E+00 - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - H:1 O:2 - L5/89 - - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, - 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 - - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, - -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 - - - - nonlinear - 107.400 - 3.458 - 0.000 - 0.000 - 1.000 - 0.000 - 0.000 - - - - - - H:2 O:2 - L7/88 - - - - 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, - 8.624543630E-12, -1.770258210E+04, 3.435050740E+00 - - - - 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, - -2.879083050E-14, -1.786178770E+04, 2.916156620E+00 - - - - nonlinear - 107.400 - 3.458 - 0.000 - 0.000 - 3.800 - 0.000 - 0.000 - - - - - - H:2 O:1 - L8/89 - - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, - 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 - - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, - 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 - - - - nonlinear - 572.400 - 2.605 - 1.844 - 0.000 - 4.000 - 0.000 - 0.000 - - - - - - Ar:1 - 120186 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - - - H2 + O2 [=] 2 OH - - - 1.700000E+10 - 0.0 - 47780.000000 - - - H2:1.0 O2:1 - OH:2.0 - - - - - OH + H2 [=] H2O + H - - - 1.170000E+06 - 1.3 - 3626.000000 - - - OH:1.0 H2:1 - H2O:1.0 H:1 - - - - - H + O2 [=] OH + O - - - 5.130000E+13 - -0.816 - 16507.000000 - - - H:1.0 O2:1 - OH:1.0 O:1 - - - - - O + H2 [=] OH + H - - - 1.800000E+07 - 1.0 - 8826.000000 - - - O:1.0 H2:1 - OH:1.0 H:1 - - - - - H + O2 + M [=] HO2 + M - - - 2.100000E+12 - -1.0 - 0.000000 - - H2:3.3 H2O:21.0 O2:0.0 - - H:1.0 O2:1 - HO2:1.0 - - - - - H + O2 + O2 [=] HO2 + O2 - - - 6.700000E+13 - -1.42 - 0.000000 - - - H:1.0 O2:2 - HO2:1.0 O2:1 - - - - - OH + HO2 [=] H2O + O2 - - - 5.000000E+10 - 0.0 - 1000.000000 - - - OH:1.0 HO2:1 - H2O:1.0 O2:1 - - - - - H + HO2 [=] 2 OH - - - 2.500000E+11 - 0.0 - 1900.000000 - - - H:1.0 HO2:1 - OH:2.0 - - - - - O + HO2 [=] O2 + OH - - - 4.800000E+10 - 0.0 - 1000.000000 - - - O:1.0 HO2:1 - O2:1.0 OH:1 - - - - - 2 OH [=] O + H2O - - - 6.000000E+05 - 1.3 - 0.000000 - - - OH:2.0 - O:1.0 H2O:1 - - - - - H2 + M [=] H + H + M - - - 2.230000E+09 - 0.5 - 92600.000000 - - H:2.0 H2:3.0 H2O:6.0 - - H2:1.0 - H:2.0 - - - - - O2 + M [=] O + O + M - - - 1.850000E+08 - 0.5 - 95560.000000 - - - O2:1.0 - O:2.0 - - - - - H + OH + M [=] H2O + M - - - 7.500000E+17 - -2.6 - 0.000000 - - H2O:20.0 - - H:1.0 OH:1 - H2O:1.0 - - - - - H + HO2 [=] H2 + O2 - - - 2.500000E+10 - 0.0 - 700.000000 - - - H:1.0 HO2:1 - H2:1.0 O2:1 - - - - - HO2 + HO2 [=] H2O2 + O2 - - - 2.000000E+09 - 0.0 - 0.000000 - - - HO2:2.0 - H2O2:1.0 O2:1 - - - - - H2O2 + M [=] OH + OH + M - - - 1.300000E+14 - 0.0 - 45500.000000 - - - H2O2:1.0 - OH:2.0 - - - - - H2O2 + H [=] HO2 + H2 - - - 1.600000E+09 - 0.0 - 3800.000000 - - - H2O2:1.0 H:1 - HO2:1.0 H2:1 - - - - - H2O2 + OH [=] H2O + HO2 - - - 1.000000E+10 - 0.0 - 1800.000000 - - - H2O2:1.0 OH:1 - H2O:1.0 HO2:1 - - - diff --git a/mechanisms/H2/H2_AR.yaml b/mechanisms/H2/H2_AR.yaml new file mode 100644 index 000000000..b589c2af4 --- /dev/null +++ b/mechanisms/H2/H2_AR.yaml @@ -0,0 +1,249 @@ +generator: ctml2yaml +cantera-version: 2.6.0 +date: Wed, 24 May 2023 11:11:32 +0800 +input-files: [H2_AR.xml] + +phases: +- name: gas + elements: [H, O, Ar] + species: [H2, O2, H, O, OH, HO2, H2O2, H2O, AR] + thermo: ideal-gas + transport: mixture-averaged + kinetics: gas + reactions: all + state: {T: 300.0 K, P: 1.01325e+05 Pa} + +species: +- name: H2 + composition: {H: 2.0} + note: TPIS78 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + 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: O2 + composition: {O: 2.0} + note: TPIS89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + 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: H + composition: {H: 1.0} + note: L7/88 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, 2.54736599e+04, + -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + 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: O + composition: {O: 1.0} + note: L1/90 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + 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: S9/01 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3381.53812, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3718.85774, 5.70164073] + 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: HO2 + composition: {H: 1.0, O: 2.0} + note: L5/89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + 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: L7/88 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + 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: H2O + composition: {H: 2.0, O: 1.0} + note: L8/89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + 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: AR + composition: {Ar: 1.0} + note: '120186' + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + 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 + +reactions: +- equation: H2 + O2 <=> 2 OH + rate-constant: {A: 1.7e+10, b: 0.0, Ea: 4.778e+04 cal/mol} +- equation: OH + H2 <=> H2O + H + rate-constant: {A: 1.17e+06, b: 1.3, Ea: 3626.0 cal/mol} +- equation: H + O2 <=> OH + O + rate-constant: {A: 5.13e+13, b: -0.816, Ea: 1.6507e+04 cal/mol} +- equation: O + H2 <=> OH + H + rate-constant: {A: 1.8e+07, b: 1.0, Ea: 8826.0 cal/mol} +- equation: H + O2 + M <=> HO2 + M + type: three-body + rate-constant: {A: 2.1e+12, b: -1.0, Ea: 0.0 cal/mol} + efficiencies: {H2: 3.3, H2O: 21.0, O2: 0.0} +- equation: H + O2 + O2 <=> HO2 + O2 + rate-constant: {A: 6.7e+13, b: -1.42, Ea: 0.0 cal/mol} +- equation: OH + HO2 <=> H2O + O2 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1000.0 cal/mol} +- equation: H + HO2 <=> 2 OH + rate-constant: {A: 2.5e+11, b: 0.0, Ea: 1900.0 cal/mol} +- equation: O + HO2 <=> O2 + OH + rate-constant: {A: 4.8e+10, b: 0.0, Ea: 1000.0 cal/mol} +- equation: 2 OH <=> O + H2O + rate-constant: {A: 6.0e+05, b: 1.3, Ea: 0.0 cal/mol} +- equation: H2 + M <=> H + H + M + type: three-body + rate-constant: {A: 2.23e+09, b: 0.5, Ea: 9.26e+04 cal/mol} + efficiencies: {H: 2.0, H2: 3.0, H2O: 6.0} +- equation: O2 + M <=> O + O + M + type: three-body + rate-constant: {A: 1.85e+08, b: 0.5, Ea: 9.556e+04 cal/mol} +- equation: H + OH + M <=> H2O + M + type: three-body + rate-constant: {A: 7.5e+17, b: -2.6, Ea: 0.0 cal/mol} + efficiencies: {H2O: 20.0} +- equation: H + HO2 <=> H2 + O2 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 700.0 cal/mol} +- equation: HO2 + HO2 <=> H2O2 + O2 + rate-constant: {A: 2.0e+09, b: 0.0, Ea: 0.0 cal/mol} +- equation: H2O2 + M <=> OH + OH + M + type: three-body + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 4.55e+04 cal/mol} +- equation: H2O2 + H <=> HO2 + H2 + rate-constant: {A: 1.6e+09, b: 0.0, Ea: 3800.0 cal/mol} +- equation: H2O2 + OH <=> H2O + HO2 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 1800.0 cal/mol} diff --git a/mechanisms/H2/H2_Ja.xml b/mechanisms/H2/H2_Ja.xml deleted file mode 100644 index 0ea2feaf0..000000000 --- a/mechanisms/H2/H2_Ja.xml +++ /dev/null @@ -1,547 +0,0 @@ - - - - - - - O H C N - H H2 O O2 OH H2O N2 HO2 H2O2 - - - 300.0 - 101325.0 - - - - - - - - - - - - H:1 - L7/88 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - H:2 - TPIS78 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - 0.000 - 0.000 - - - - - - O:1 - L1/90 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - TPIS89 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 - - - - linear - 107.400 - 3.458 - 0.000 - 1.600 - 3.800 - 0.000 - 0.000 - - - - - - H:1 O:1 - S9/01 - - - - 4.125305610E+00, -3.225449390E-03, 6.527646910E-06, -5.798536430E-09, - 2.062373790E-12, 3.381538120E+03, -6.904329600E-01 - - - - 2.864728860E+00, 1.056504480E-03, -2.590827580E-07, 3.052186740E-11, - -1.331958760E-15, 3.718857740E+03, 5.701640730E+00 - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - 0.000 - 0.000 - - - - - - H:2 O:1 - L8/89 - - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, - 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 - - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, - 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 - - - - nonlinear - 572.400 - 2.605 - 1.844 - 0.000 - 4.000 - 0.000 - 0.000 - - - - - - N:2 - 121286 - - - - 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, - -2.444854000E-12, -1.020899900E+03, 3.950372000E+00 - - - - 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, - -6.753351000E-15, -9.227977000E+02, 5.980528000E+00 - - - - linear - 97.530 - 3.621 - 0.000 - 1.760 - 4.000 - 0.000 - 0.000 - - - - - - H:1 O:2 - L5/89 - - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, - 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 - - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, - -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 - - - - nonlinear - 107.400 - 3.458 - 0.000 - 0.000 - 1.000 - 0.000 - 0.000 - - - - - - H:2 O:2 - L7/88 - - - - 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, - 8.624543630E-12, -1.770258210E+04, 3.435050740E+00 - - - - 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, - -2.879083050E-14, -1.786178770E+04, 2.916156620E+00 - - - - nonlinear - 107.400 - 3.458 - 0.000 - 0.000 - 3.800 - 0.000 - 0.000 - - - - - - - - H2 + O2 [=] HO2 + H - - - 1.000000E+11 - 0.0 - 56000.000000 - - - H2:1.0 O2:1 - HO2:1.0 H:1 - - - - - H + O2 [=] OH + O - - - 2.600000E+11 - 0.0 - 16800.000000 - - - H:1.0 O2:1 - OH:1.0 O:1 - - - - - O + H2 [=] OH + H - - - 1.800000E+07 - 1.0 - 8900.000000 - - - O:1.0 H2:1 - OH:1.0 H:1 - - - - - OH + H2 [=] H2O + H - - - 2.200000E+10 - 0.0 - 5150.000000 - - - OH:1.0 H2:1 - H2O:1.0 H:1 - - - - - OH + OH [=] H2O + O - - - 6.300000E+09 - 0.0 - 1090.000000 - - - OH:2.0 - H2O:1.0 O:1 - - - - - H + OH + M [=] H2O + M - - - 2.200000E+16 - -2.0 - 0.000000 - - H2O:6.0 - - H:1.0 OH:1 - H2O:1.0 - - - - - H + H + M [=] H2 + M - - - 6.400000E+11 - -1.0 - 0.000000 - - H2:2.0 H2O:6.0 - - H:2.0 - H2:1.0 - - - - - H + O + M [=] OH + M - - - 6.000000E+10 - -0.6 - 0.000000 - - H2O:6.0 - - H:1.0 O:1 - OH:1.0 - - - - - H + O2 + M [=] HO2 + M - - - 2.100000E+09 - 0.0 - -1000.000000 - - H2:2.0 H2O:6.0 - - H:1.0 O2:1 - HO2:1.0 - - - - - HO2 + H [=] OH + OH - - - 1.400000E+11 - 0.0 - 1080.000000 - - - HO2:1.0 H:1 - OH:2.0 - - - - - HO2 + H [=] H2O + O - - - 1.000000E+10 - 0.0 - 1080.000000 - - - HO2:1.0 H:1 - H2O:1.0 O:1 - - - - - HO2 + O [=] O2 + OH - - - 1.500000E+10 - 0.0 - 950.000000 - - - HO2:1.0 O:1 - O2:1.0 OH:1 - - - - - HO2 + OH [=] H2O + O2 - - - 8.000000E+09 - 0.0 - 0.000000 - - - HO2:1.0 OH:1 - H2O:1.0 O2:1 - - - - - 2 HO2 [=] H2O2 + O2 - - - 2.000000E+09 - 0.0 - 0.000000 - - - HO2:2.0 - H2O2:1.0 O2:1 - - - - - H + H2O2 [=] H2 + HO2 - - - 1.400000E+09 - 0.0 - 3600.000000 - - - H:1.0 H2O2:1 - H2:1.0 HO2:1 - - - - - O + H2O2 [=] OH + HO2 - - - 1.400000E+10 - 0.0 - 6400.000000 - - - O:1.0 H2O2:1 - OH:1.0 HO2:1 - - - - - OH + H2O2 [=] H2O + HO2 - - - 6.100000E+09 - 0.0 - 1430.000000 - - - OH:1.0 H2O2:1 - H2O:1.0 HO2:1 - - - - - H2O2 + M [=] OH + OH + M - - - 1.200000E+14 - 0.0 - 45500.000000 - - H2O:15.0 - - H2O2:1.0 - OH:2.0 - - - - - O + O + M [=] O2 + M - - - 6.000000E+07 - 0.0 - -1800.000000 - - - O:2.0 - O2:1.0 - - - diff --git a/mechanisms/H2/H2_Ja.yaml b/mechanisms/H2/H2_Ja.yaml new file mode 100644 index 000000000..1711869de --- /dev/null +++ b/mechanisms/H2/H2_Ja.yaml @@ -0,0 +1,256 @@ +generator: ctml2yaml +cantera-version: 2.6.0 +date: Wed, 24 May 2023 11:11:40 +0800 +input-files: [H2_Ja.xml] + +phases: +- name: gas + elements: [O, H, C, N] + species: [H, H2, O, O2, OH, H2O, N2, HO2, H2O2] + 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: L7/88 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, 2.54736599e+04, + -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + 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: TPIS78 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + 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, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + 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: O2 + composition: {O: 2.0} + note: TPIS89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + 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: OH + composition: {H: 1.0, O: 1.0} + note: S9/01 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3381.53812, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3718.85774, 5.70164073] + 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: L8/89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + 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: N2 + composition: {N: 2.0} + note: '121286' + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, -1020.8999, + 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, -922.7977, + 5.980528] + 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 +- name: HO2 + composition: {H: 1.0, O: 2.0} + note: L5/89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + 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: L7/88 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + 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 + +reactions: +- equation: H2 + O2 <=> HO2 + H + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 5.6e+04 cal/mol} +- equation: H + O2 <=> OH + O + rate-constant: {A: 2.6e+11, b: 0.0, Ea: 1.68e+04 cal/mol} +- equation: O + H2 <=> OH + H + rate-constant: {A: 1.8e+07, b: 1.0, Ea: 8900.0 cal/mol} +- equation: OH + H2 <=> H2O + H + rate-constant: {A: 2.2e+10, b: 0.0, Ea: 5150.0 cal/mol} +- equation: OH + OH <=> H2O + O + rate-constant: {A: 6.3e+09, b: 0.0, Ea: 1090.0 cal/mol} +- equation: H + OH + M <=> H2O + M + type: three-body + rate-constant: {A: 2.2e+16, b: -2.0, Ea: 0.0 cal/mol} + efficiencies: {H2O: 6.0} +- equation: H + H + M <=> H2 + M + type: three-body + rate-constant: {A: 6.4e+11, b: -1.0, Ea: 0.0 cal/mol} + efficiencies: {H2: 2.0, H2O: 6.0} +- equation: H + O + M <=> OH + M + type: three-body + rate-constant: {A: 6.0e+10, b: -0.6, Ea: 0.0 cal/mol} + efficiencies: {H2O: 6.0} +- equation: H + O2 + M <=> HO2 + M + type: three-body + rate-constant: {A: 2.1e+09, b: 0.0, Ea: -1000.0 cal/mol} + efficiencies: {H2: 2.0, H2O: 6.0} +- equation: HO2 + H <=> OH + OH + rate-constant: {A: 1.4e+11, b: 0.0, Ea: 1080.0 cal/mol} +- equation: HO2 + H <=> H2O + O + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 1080.0 cal/mol} +- equation: HO2 + O <=> O2 + OH + rate-constant: {A: 1.5e+10, b: 0.0, Ea: 950.0 cal/mol} +- equation: HO2 + OH <=> H2O + O2 + rate-constant: {A: 8.0e+09, b: 0.0, Ea: 0.0 cal/mol} +- equation: 2 HO2 <=> H2O2 + O2 + rate-constant: {A: 2.0e+09, b: 0.0, Ea: 0.0 cal/mol} +- equation: H + H2O2 <=> H2 + HO2 + rate-constant: {A: 1.4e+09, b: 0.0, Ea: 3600.0 cal/mol} +- equation: O + H2O2 <=> OH + HO2 + rate-constant: {A: 1.4e+10, b: 0.0, Ea: 6400.0 cal/mol} +- equation: OH + H2O2 <=> H2O + HO2 + rate-constant: {A: 6.1e+09, b: 0.0, Ea: 1430.0 cal/mol} +- equation: H2O2 + M <=> OH + OH + M + type: three-body + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 4.55e+04 cal/mol} + efficiencies: {H2O: 15.0} +- equation: O + O + M <=> O2 + M + type: three-body + rate-constant: {A: 6.0e+07, b: 0.0, Ea: -1800.0 cal/mol} diff --git a/mechanisms/H2/H2_Li.xml b/mechanisms/H2/H2_Li.xml deleted file mode 100644 index 1c060a0d0..000000000 --- a/mechanisms/H2/H2_Li.xml +++ /dev/null @@ -1,570 +0,0 @@ - - - - - - - H O N - H2 H H2O2 H2O HO2 OH O2 O N2 - - - 300.0 - 101325.0 - - - - - - - - - - - - H:2 - 121286 - - - - 3.298124000E+00, 8.249442000E-04, -8.143015000E-07, -9.475434000E-11, - 4.134872000E-13, -1.012521000E+03, -3.294094000E+00 - - - - 2.991423000E+00, 7.000644000E-04, -5.633829000E-08, -9.231578000E-12, - 1.582752000E-15, -8.350340000E+02, -1.355110000E+00 - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - - - - - - H:1 - 120186 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 2.547163000E+04, -4.601176000E-01 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 2.547163000E+04, -4.601176000E-01 - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - - - - - - H:2 O:2 - 120186 - - - - 3.388754000E+00, 6.569226000E-03, -1.485013000E-07, -4.625806000E-09, - 2.471515000E-12, -1.766315000E+04, 6.785363000E+00 - - - - 4.573167000E+00, 4.336136000E-03, -1.474689000E-06, 2.348904000E-10, - -1.431654000E-14, -1.800696000E+04, 5.011370000E-01 - - - - nonlinear - 107.400 - 3.458 - 0.000 - 0.000 - 3.800 - - - - - - H:2 O:1 - 20387 - - - - 3.386842000E+00, 3.474982000E-03, -6.354696000E-06, 6.968581000E-09, - -2.506588000E-12, -3.020811000E+04, 2.590233000E+00 - - - - 2.672146000E+00, 3.056293000E-03, -8.730260000E-07, 1.200996000E-10, - -6.391618000E-15, -2.989921000E+04, 6.862817000E+00 - - - - nonlinear - 572.400 - 2.605 - 1.844 - 0.000 - 4.000 - - - - - - H:1 O:2 - L 5/89 - - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, - 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 - - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, - -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 - - - - nonlinear - 107.400 - 3.458 - 0.000 - 0.000 - 1.000 - - - - - - H:1 O:1 - S 9/01 - - - - 4.125305610E+00, -3.225449390E-03, 6.527646910E-06, -5.798536430E-09, - 2.062373790E-12, 3.346309130E+03, -6.904329600E-01 - - - - 2.864728860E+00, 1.056504480E-03, -2.590827580E-07, 3.052186740E-11, - -1.331958760E-15, 3.683628750E+03, 5.701640730E+00 - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - 121386 - - - - 3.212936000E+00, 1.127486000E-03, -5.756150000E-07, 1.313877000E-09, - -8.768554000E-13, -1.005249000E+03, 6.034738000E+00 - - - - 3.697578000E+00, 6.135197000E-04, -1.258842000E-07, 1.775281000E-11, - -1.136435000E-15, -1.233930000E+03, 3.189166000E+00 - - - - linear - 107.400 - 3.458 - 0.000 - 1.600 - 3.800 - - - - - - O:1 - 120186 - - - - 2.946429000E+00, -1.638166000E-03, 2.421032000E-06, -1.602843000E-09, - 3.890696000E-13, 2.914764000E+04, 2.963995000E+00 - - - - 2.542060000E+00, -2.755062000E-05, -3.102803000E-09, 4.551067000E-12, - -4.368052000E-16, 2.923080000E+04, 4.920308000E+00 - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - N:2 - 121286 - - - - 3.298677000E+00, 1.408240000E-03, -3.963222000E-06, 5.641515000E-09, - -2.444855000E-12, -1.020900000E+03, 3.950372000E+00 - - - - 2.926640000E+00, 1.487977000E-03, -5.684761000E-07, 1.009704000E-10, - -6.753351000E-15, -9.227977000E+02, 5.980528000E+00 - - - - linear - 97.530 - 3.621 - 0.000 - 1.760 - 4.000 - - - - - - - - H + O2 [=] O + OH - - - 3.547000E+12 - -0.406 - 16599.000000 - - - H:1.0 O2:1 - O:1.0 OH:1 - - - - - O + H2 [=] H + OH - - - 5.080000E+01 - 2.67 - 6290.000000 - - - H2:1 O:1.0 - H:1.0 OH:1 - - - - - H2 + OH [=] H2O + H - - - 2.160000E+05 - 1.51 - 3430.000000 - - - H2:1.0 OH:1 - H:1 H2O:1.0 - - - - - O + H2O [=] OH + OH - - - 2.970000E+03 - 2.02 - 13400.000000 - - - H2O:1 O:1.0 - OH:2.0 - - - - - H2 + M [=] H + H + M - - - 4.577000E+16 - -1.4 - 104380.000000 - - H2:2.5 H2O:12 - - H2:1.0 - H:2.0 - - - - - O + O + M [=] O2 + M - - - 6.165000E+09 - -0.5 - 0.000000 - - H2:2.5 H2O:12 - - O:2.0 - O2:1.0 - - - - - O + H + M [=] OH + M - - - 4.714000E+12 - -1 - 0.000000 - - H2:2.5 H2O:12 - - H:1 O:1.0 - OH:1.0 - - - - - H + OH + M [=] H2O + M - - - 3.800000E+16 - -2 - 0.000000 - - H2:2.5 H2O:12 - - H:1.0 OH:1 - H2O:1.0 - - - - - H + O2 (+ M) [=] HO2 (+ M) - - - 1.475000E+09 - 0.6 - 0.000000 - - - 6.366000E+14 - -1.72 - 524.800000 - - H2:2 H2O:11 O2:0.78 - 0.8 1e-30 1e+30 1e+100 - - H:1.0 O2:1 - HO2:1.0 - - - - - HO2 + H [=] H2 + O2 - - - 1.660000E+10 - 0 - 823.000000 - - - H:1 HO2:1.0 - H2:1.0 O2:1 - - - - - HO2 + H [=] OH + OH - - - 7.079000E+10 - 0 - 295.000000 - - - H:1 HO2:1.0 - OH:2.0 - - - - - HO2 + O [=] O2 + OH - - - 3.250000E+10 - 0 - 0.000000 - - - HO2:1.0 O:1 - O2:1.0 OH:1 - - - - - HO2 + OH [=] H2O + O2 - - - 2.890000E+10 - 0 - -497.000000 - - - HO2:1.0 OH:1 - H2O:1.0 O2:1 - - - - - HO2 + HO2 [=] H2O2 + O2 - - - 4.200000E+11 - 0 - 11982.000000 - - - HO2:2.0 - H2O2:1.0 O2:1 - - - - - HO2 + HO2 [=] H2O2 + O2 - - - 1.300000E+08 - 0 - -1629.300000 - - - HO2:2.0 - H2O2:1.0 O2:1 - - - - - H2O2 (+ M) [=] OH + OH (+ M) - - - 2.951000E+14 - 0 - 48430.000000 - - - 1.202000E+14 - 0 - 45500.000000 - - H2:2.5 H2O:12 - 0.5 1e-30 1e+30 1e+100 - - H2O2:1.0 - OH:2.0 - - - - - H2O2 + H [=] H2O + OH - - - 2.410000E+10 - 0 - 3970.000000 - - - H:1 H2O2:1.0 - H2O:1.0 OH:1 - - - - - H2O2 + H [=] HO2 + H2 - - - 4.820000E+10 - 0 - 7950.000000 - - - H:1 H2O2:1.0 - H2:1 HO2:1.0 - - - - - H2O2 + O [=] OH + HO2 - - - 9.550000E+03 - 2 - 3970.000000 - - - H2O2:1.0 O:1 - HO2:1 OH:1.0 - - - - - H2O2 + OH [=] HO2 + H2O - - - 1.000000E+09 - 0 - 0.000000 - - - H2O2:1.0 OH:1 - H2O:1 HO2:1.0 - - - - - H2O2 + OH [=] HO2 + H2O - - - 5.800000E+11 - 0 - 9557.000000 - - - H2O2:1.0 OH:1 - H2O:1 HO2:1.0 - - - diff --git a/mechanisms/H2/H2_Li.yaml b/mechanisms/H2/H2_Li.yaml new file mode 100644 index 000000000..46e3d1aa8 --- /dev/null +++ b/mechanisms/H2/H2_Li.yaml @@ -0,0 +1,249 @@ +generator: ctml2yaml +cantera-version: 2.6.0 +date: Wed, 24 May 2023 11:11:36 +0800 +input-files: [H2_Li.xml] + +phases: +- name: gas + elements: [H, O, N] + species: [H2, H, H2O2, H2O, HO2, OH, O2, O, N2] + thermo: ideal-gas + transport: mixture-averaged + kinetics: gas + reactions: all + state: {T: 300.0 K, P: 1.01325e+05 Pa} + +species: +- name: H2 + composition: {H: 2.0} + note: '121286' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, -1012.521, + -3.294094] + - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15, -835.034, + -1.35511] + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + dipole: 0.0 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1.0} + note: '120186' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 0.0 +- name: H2O2 + composition: {H: 2.0, O: 2.0} + note: '120186' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12, -1.766315e+04, + 6.785363] + - [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14, -1.800696e+04, + 0.501137] + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 3.8 +- name: H2O + composition: {H: 2.0, O: 1.0} + note: '20387' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12, -3.020811e+04, + 2.590233] + - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15, -2.989921e+04, + 6.862817] + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + polarizability: 0.0 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1.0, O: 2.0} + note: L 5/89 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 1.0 +- name: OH + composition: {H: 1.0, O: 1.0} + note: S 9/01 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3346.30913, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3683.62875, 5.70164073] + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 0.0 +- name: O2 + composition: {O: 2.0} + note: '121386' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13, -1005.249, + 6.034738] + - [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15, -1233.93, + 3.189166] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + dipole: 0.0 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: O + composition: {O: 1.0} + note: '120186' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13, 2.914764e+04, + 2.963995] + - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16, 2.92308e+04, + 4.920308] + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 0.0 +- name: N2 + composition: {N: 2.0} + note: '121286' + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12, -1020.9, + 3.950372] + - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15, -922.7977, + 5.980528] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + dipole: 0.0 + polarizability: 1.76 + rotational-relaxation: 4.0 + +reactions: +- equation: H + O2 <=> O + OH + rate-constant: {A: 3.547e+12, b: -0.406, Ea: 1.6599e+04 cal/mol} +- equation: O + H2 <=> H + OH + rate-constant: {A: 50.8, b: 2.67, Ea: 6290.0 cal/mol} +- equation: H2 + OH <=> H2O + H + rate-constant: {A: 2.16e+05, b: 1.51, Ea: 3430.0 cal/mol} +- equation: O + H2O <=> OH + OH + rate-constant: {A: 2970.0, b: 2.02, Ea: 1.34e+04 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: {H2: 2.5, H2O: 12.0} +- equation: O + O + M <=> O2 + M + type: three-body + rate-constant: {A: 6.165e+09, b: -0.5, Ea: 0.0 cal/mol} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: O + H + M <=> OH + M + type: three-body + rate-constant: {A: 4.714e+12, b: -1.0, Ea: 0.0 cal/mol} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: H + OH + M <=> H2O + M + type: three-body + rate-constant: {A: 3.8e+16, b: -2.0, Ea: 0.0 cal/mol} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: H + O2 (+ M) <=> HO2 (+ M) + type: falloff + high-P-rate-constant: {A: 1.475e+09, b: 0.6, Ea: 0.0 cal/mol} + low-P-rate-constant: {A: 6.366e+14, b: -1.72, Ea: 524.8 cal/mol} + efficiencies: {H2: 2.0, H2O: 11.0, O2: 0.78} + Troe: {A: 0.8, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+100} +- equation: HO2 + H <=> H2 + O2 + rate-constant: {A: 1.66e+10, b: 0.0, Ea: 823.0 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: 3.25e+10, b: 0.0, Ea: 0.0 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: 2.951e+14, b: 0.0, Ea: 4.843e+04 cal/mol} + low-P-rate-constant: {A: 1.202e+14, b: 0.0, Ea: 4.55e+04 cal/mol} + efficiencies: {H2: 2.5, H2O: 12.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+100} +- 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: 1.0e+09, b: 0.0, Ea: 0.0 cal/mol} + duplicate: true +- equation: H2O2 + OH <=> HO2 + H2O + rate-constant: {A: 5.8e+11, b: 0.0, Ea: 9557.0 cal/mol} + duplicate: true