From 703f9b629b714b0006e8879b3e908378e839df65 Mon Sep 17 00:00:00 2001 From: ignis Date: Tue, 10 Apr 2018 04:34:13 +0900 Subject: [PATCH] set gri30-prager --- cantera-transport.cti | 340 +++++++++++++++++++++++++++++- constant/thermophysicalProperties | 4 +- 2 files changed, 338 insertions(+), 6 deletions(-) diff --git a/cantera-transport.cti b/cantera-transport.cti index b406526..3ea5f6f 100644 --- a/cantera-transport.cti +++ b/cantera-transport.cti @@ -17,7 +17,9 @@ ideal_gas(name='gas', CH2CO HCCOH N NH NH2 NH3 NNH NO NO2 N2O HNO CN HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR - C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""", + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- + C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- + CH3CO CHO3-""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) @@ -922,6 +924,145 @@ species(name=u'E-', well_depth=498.0), note=u'SAND86') +species(name=u'C2H3O+', + atoms='H:3 C:2 E:-1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, 7.78648320E+04, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, 7.69018650E+04, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CH5O+', + atoms='H:5 C:1 E:-1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06, + -8.79319400E-09, 2.39057000E-12, 6.93354670E+04, + 1.12326310E+01]), + NASA([1000.00, 5000.00], + [ 4.02906100E+00, 9.37659300E-03, -3.05025400E-06, + 4.35879300E-10, -2.22472300E-14, 6.85310370E+04, + 2.37819500E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0)) + +species(name=u'O2-', + atoms='E:1 O:2', + thermo=(NASA([298.15, 2008.71], + [ 3.10217180E+00, 2.79808750E-03, -2.26511260E-06, + 8.69165170E-10, -1.27218840E-13, -6.80747930E+03, + 6.76090200E+00]), + NASA([2008.71, 6000.00], + [ 4.25928670E+00, 2.24680720E-04, -5.13979550E-08, + 7.35459780E-12, -3.85586520E-16, -7.24262520E+03, + 4.75996970E-01])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8)) + +species(name=u'OH-', + atoms='H:1 E:1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06, + 2.37365946E-09, -8.55103755E-13, -1.82613086E+04, + 1.06053670E+00]), + NASA([1000.00, 6000.00], + [ 2.83405701E+00, 1.07058023E-03, -2.62459398E-07, + 3.08376435E-11, -1.31383862E-15, -1.80186974E+04, + 4.49464762E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'L3/93') + +species(name=u'CO3-', + atoms='C:1 E:1 O:3', + thermo=(NASA([150.00, 339.08], + [ 4.90333500E+00, -1.69939060E-02, 1.02391140E-04, + -1.63537310E-07, 8.82057840E-11, -7.58988410E+04, + 3.41190540E+00]), + NASA([339.08, 3500.00], + [ 9.40855560E-01, 1.90453720E-02, -1.70140370E-05, + 7.08746220E-09, -1.13505000E-12, -7.55591460E+04, + 1.92203080E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CHO2-', + atoms='H:1 C:1 E:1 O:2', + thermo=(NASA([298.15, 1000.00], + [ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05, + -2.37910014E-08, 8.54664245E-12, -5.79368089E+04, + 8.87310001E+00]), + NASA([1000.00, 6000.00], + [ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06, + 3.22416463E-10, -1.97122674E-14, -5.87433109E+04, + 6.51021976E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'FormyloxyT01/07') + +species(name=u'O-', + atoms='E:1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.90805921E+00, -1.69804907E-03, 2.98069956E-06, + -2.43835127E-09, 7.61229313E-13, 1.14138341E+04, + 2.80339097E+00]), + NASA([1000.00, 6000.00], + [ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08, + -3.18159131E-12, 1.98962894E-16, 1.14822713E+04, + 4.52131018E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS89') + +species(name=u'CH3CO', + atoms='H:3 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CHO3-', + atoms='H:1 C:1 E:1 O:3', + thermo=(NASA([150.00, 244.14], + [ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04, + -2.23146170E-06, 2.62892210E-09, -9.11940140E+04, + -7.96409940E+00]), + NASA([244.14, 3500.50], + [ 8.58985530E-01, 2.24174300E-02, -1.90572650E-05, + 7.92866500E-09, -1.30687420E-12, -9.07472700E+04, + 2.02318330E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- @@ -2033,10 +2174,201 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0]) # Reaction 326 -reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24]) +reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.243]) # Reaction 327 -reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0]) +reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0]) # Reaction 328 -reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) +reaction('HCO+ + H2O <=> H3O+ + CO', [1.506000e+15, 0.0, 0.0]) +# HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00 + +# Reaction 329 +reaction('H3O+ + E- <=> H2O + H', [2.291000e+18, -0.5, 0.0]) + +# Reaction 330 +reaction('H3O+ + E- <=> OH + H + H', [7.949000e+21, -1.37, 0.0]) + +# Reaction 331 +reaction('H3O+ + E- <=> H2 + OH', [1.253000e+19, -0.5, 0.0]) + +# Reaction 332 +reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0]) + +# Reaction 333 +reaction('H3O+ + C <=> HCO+ + H2', [6.022000e+12, 0.0, 0.0]) + +# Reaction 334 +reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.259000e+15, -0.048, 0.0]) + +# Reaction 335 +reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.763000e+14, -0.006, 0.0]) + +# Reaction 336 +reaction('C2H3O+ + E- <=> CH2CO + H', [2.291000e+18, -0.5, 0.0]) + +# Reaction 337 +reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.204000e+15, 0.0, 0.0]) + +# Reaction 338 +reaction('C2H3O+ + E- <=> CO + CH3', [2.403000e+17, -0.05, 0.0]) + +# Reaction 339 +reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0]) + +# Reaction 340 +reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.056, 0.0]) + +# Reaction 341 +reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.506000e+15, 0.0, 0.0]) + +# Reaction 342 +reaction('CH5O+ + E- <=> CH3OH + H', [2.403000e+17, -0.05, 0.0]) + +# Reaction 343 +reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.486000e+15, -0.077, -82.935]) + +# Reaction 344 +reaction('O2- + H2 <=> H2O2 + E-', [6.022000e+14, 0.0, 0.0]) + +# Reaction 345 +reaction('O2- + H <=> HO2 + E-', [7.226000e+14, 0.0, 0.0]) + +# Reaction 346 +reaction('O2- + OH <=> OH- + O2', [6.022000e+13, 0.0, 0.0]) + +# Reaction 347 +reaction('O2- + H <=> OH- + O', [1.084000e+15, 0.0, 0.0]) + +# Reaction 348 +reaction('OH- + O <=> HO2 + E-', [1.204000e+14, 0.0, 0.0]) + +# Reaction 349 +reaction('OH- + H <=> H2O + E-', [1.084000e+15, 0.0, 0.0]) + +# Reaction 350 +reaction('OH- + C <=> HCO + E-', [3.001000e+14, 0.0, 0.0]) + +# Reaction 351 +reaction('OH- + CH <=> CH2O + E-', [3.001000e+14, 0.0, 0.0]) + +# Reaction 352 +reaction('OH- + CH3 <=> CH3OH + E-', [6.022000e+14, 0.0, 0.0]) + +# Reaction 353 +reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0]) + +# Reaction 354 +reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0]) + +# Reaction 355 +reaction('CHO2- + H <=> CO2 + H2 + E-', [1.159000e+14, 0.0, 0.0]) + +# Reaction 356 +reaction('OH- + HCO <=> CHO2- + H', [2.959000e+15, -0.14, -105.402]) + +# Reaction 357 +reaction('O- + C <=> CO + E-', [3.011000e+14, 0.0, 0.0]) + +# Reaction 358 +reaction('O- + H2 <=> OH- + H', [1.987000e+13, 0.0, 0.0]) + +# Reaction 359 +reaction('O- + CH4 <=> OH- + CH3', [6.022000e+13, 0.0, 0.0]) + +# Reaction 360 +reaction('O- + H2O <=> OH- + OH', [8.431000e+14, 0.0, 0.0]) + +# Reaction 361 +reaction('O- + CH2O <=> OH- + HCO', [5.601000e+14, 0.0, 0.0]) + +# Reaction 362 +reaction('O- + CH2O <=> CHO2- + H', [1.307000e+15, 0.0, 0.0]) + +# Reaction 363 +reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0]) + +# Reaction 364 +reaction('O- + H <=> OH + E-', [3.011000e+14, 0.0, 0.0]) + +# Reaction 365 +reaction('O- + H2 <=> H2O + E-', [4.215000e+14, 0.0, 0.0]) + +# Reaction 366 +reaction('O- + CH <=> HCO + E-', [3.011000e+14, 0.0, 0.0]) + +# Reaction 367 +reaction('O- + CH2 <=> CH2O + E-', [3.011000e+14, 0.0, 0.0]) + +# Reaction 368 +reaction('O- + CO <=> CO2 + E-', [3.914000e+14, 0.0, 0.0]) + +# Reaction 369 +reaction('O- + O <=> O2 + E-', [8.431000e+13, 0.0, 0.0]) + +# Reaction 370 +reaction('O- + C2H2 <=> CH2CO + E-', [7.226000e+14, 0.0, 0.0]) + +# Reaction 371 +reaction('O- + H2O <=> H2O2 + E-', [3.613000e+11, 0.0, 0.0]) + +# Reaction 372 +reaction('O2- + O <=> O- + O2', [1.987000e+14, 0.0, 0.0]) + +# Reaction 373 +reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0]) + +# Reaction 374 +reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0]) + +# Reaction 375 +reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) + +# Reaction 376 +reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0]) + +# Reaction 377 +reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0]) + +# Reaction 378 +reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0]) + +# Reaction 379 +reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) + +# Reaction 380 +reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0]) + +# Reaction 381 +reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0]) + +# Reaction 382 +reaction('O2 + E- + O <=> O2- + O', [3.627000e+16, 0.0, 0.0]) + +# Reaction 383 +reaction('O2 + E- + O2 <=> O2- + O2', [1.523000e+21, -1.0, 1192.4]) + +# Reaction 384 +reaction('O2 + E- + H2O <=> O2- + H2O', [5.077000e+18, 0.0, 0.0]) + +# Reaction 385 +reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 139.1013]) + +# Reaction 386 +three_body_reaction('E- + OH + M <=> OH- + M', [1.088000e+17, 0.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4') + +# Reaction 387 +reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0]) + +# Reaction 388 +reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.104000e+21, 0.0, 0.0]) + +# Reaction 389 +reaction('E- + O + O2 <=> O- + O2', [3.627000e+16, 0.0, 0.0]) + +# Reaction 390 +reaction('E- + O + O <=> O- + O', [3.021000e+17, 0.0, 0.0]) + +# Reaction 391 +reaction('O- + CO2 + O2 <=> CO3- + O2', [1.123000e+20, 0.0, 0.0]) diff --git a/constant/thermophysicalProperties b/constant/thermophysicalProperties index 133cf98..9ca8727 100644 --- a/constant/thermophysicalProperties +++ b/constant/thermophysicalProperties @@ -30,8 +30,8 @@ inertSpecie N2; chemistryReader foamChemistryReader; -foamChemistryFile "$FOAM_CASE/constant/gri-belhi/grimech30.foam"; +foamChemistryFile "$FOAM_CASE/constant/prager/grimech30.foam"; -foamChemistryThermoFile "$FOAM_CASE/constant/gri-belhi/thermo30.foam"; +foamChemistryThermoFile "$FOAM_CASE/constant/prager/thermo30.foam"; // ************************************************************************* //