set gri30-prager
This commit is contained in:
ignis
parent
368dd18129
commit
703f9b629b
2 changed files with 338 additions and 6 deletions
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@ -17,7 +17,9 @@ ideal_gas(name='gas',
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CH2CO HCCOH N NH NH2 NH3 NNH
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NO NO2 N2O HNO CN HCN H2CN
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HCNN HCNO HOCN HNCO NCO N2 AR
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C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""",
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C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
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C2H3O+ CH5O+ O2- OH- CO3- CHO2- O-
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CH3CO CHO3-""",
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reactions='all',
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transport='Mix',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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@ -922,6 +924,145 @@ species(name=u'E-',
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well_depth=498.0),
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note=u'SAND86')
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species(name=u'C2H3O+',
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atoms='H:3 C:2 E:-1 O:1',
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thermo=(NASA([200.00, 1000.00],
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[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
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-3.92475650E-08, 1.52968690E-11, 7.78648320E+04,
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7.86176820E+00]),
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NASA([1000.00, 6000.00],
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[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
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5.39474560E-10, -3.24523680E-14, 7.69018650E+04,
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-1.67575580E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=3.97,
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well_depth=436.0,
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rot_relax=2.0))
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species(name=u'CH5O+',
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atoms='H:5 C:1 E:-1 O:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06,
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-8.79319400E-09, 2.39057000E-12, 6.93354670E+04,
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1.12326310E+01]),
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NASA([1000.00, 5000.00],
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[ 4.02906100E+00, 9.37659300E-03, -3.05025400E-06,
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4.35879300E-10, -2.22472300E-14, 6.85310370E+04,
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2.37819500E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=3.69,
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well_depth=417.0,
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dipole=1.7,
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rot_relax=2.0))
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species(name=u'O2-',
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atoms='E:1 O:2',
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thermo=(NASA([298.15, 2008.71],
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[ 3.10217180E+00, 2.79808750E-03, -2.26511260E-06,
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8.69165170E-10, -1.27218840E-13, -6.80747930E+03,
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6.76090200E+00]),
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NASA([2008.71, 6000.00],
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[ 4.25928670E+00, 2.24680720E-04, -5.13979550E-08,
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7.35459780E-12, -3.85586520E-16, -7.24262520E+03,
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4.75996970E-01])),
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transport=gas_transport(geom='linear',
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diam=3.458,
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well_depth=107.4,
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polar=1.6,
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rot_relax=3.8))
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species(name=u'OH-',
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atoms='H:1 E:1 O:1',
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thermo=(NASA([298.15, 1000.00],
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[ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06,
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2.37365946E-09, -8.55103755E-13, -1.82613086E+04,
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1.06053670E+00]),
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NASA([1000.00, 6000.00],
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[ 2.83405701E+00, 1.07058023E-03, -2.62459398E-07,
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3.08376435E-11, -1.31383862E-15, -1.80186974E+04,
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4.49464762E+00])),
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transport=gas_transport(geom='linear',
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diam=2.75,
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well_depth=80.0),
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note=u'L3/93')
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species(name=u'CO3-',
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atoms='C:1 E:1 O:3',
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thermo=(NASA([150.00, 339.08],
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[ 4.90333500E+00, -1.69939060E-02, 1.02391140E-04,
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-1.63537310E-07, 8.82057840E-11, -7.58988410E+04,
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3.41190540E+00]),
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NASA([339.08, 3500.00],
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[ 9.40855560E-01, 1.90453720E-02, -1.70140370E-05,
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7.08746220E-09, -1.13505000E-12, -7.55591460E+04,
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1.92203080E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.97,
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well_depth=436.0,
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rot_relax=2.0))
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species(name=u'CHO2-',
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atoms='H:1 C:1 E:1 O:2',
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thermo=(NASA([298.15, 1000.00],
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[ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05,
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-2.37910014E-08, 8.54664245E-12, -5.79368089E+04,
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8.87310001E+00]),
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NASA([1000.00, 6000.00],
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[ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06,
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3.22416463E-10, -1.97122674E-14, -5.87433109E+04,
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6.51021976E-01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.763,
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well_depth=244.0,
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polar=2.65,
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rot_relax=2.1),
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note=u'FormyloxyT01/07')
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species(name=u'O-',
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atoms='E:1 O:1',
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thermo=(NASA([298.15, 1000.00],
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[ 2.90805921E+00, -1.69804907E-03, 2.98069956E-06,
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-2.43835127E-09, 7.61229313E-13, 1.14138341E+04,
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2.80339097E+00]),
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NASA([1000.00, 6000.00],
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[ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08,
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-3.18159131E-12, 1.98962894E-16, 1.14822713E+04,
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4.52131018E+00])),
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transport=gas_transport(geom='linear',
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diam=2.75,
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well_depth=80.0),
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note=u'RUS89')
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species(name=u'CH3CO',
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atoms='H:3 C:2 O:1',
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thermo=(NASA([200.00, 1000.00],
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[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
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-3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
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7.86176820E+00]),
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NASA([1000.00, 6000.00],
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[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
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5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
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-1.67575580E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=3.97,
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well_depth=436.0,
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rot_relax=2.0))
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species(name=u'CHO3-',
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atoms='H:1 C:1 E:1 O:3',
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thermo=(NASA([150.00, 244.14],
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[ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04,
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-2.23146170E-06, 2.62892210E-09, -9.11940140E+04,
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-7.96409940E+00]),
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NASA([244.14, 3500.50],
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[ 8.58985530E-01, 2.24174300E-02, -1.90572650E-05,
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7.92866500E-09, -1.30687420E-12, -9.07472700E+04,
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2.02318330E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.97,
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well_depth=436.0,
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rot_relax=2.0))
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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@ -2033,10 +2174,201 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0])
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reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0])
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# Reaction 326
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reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24])
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reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.243])
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# Reaction 327
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reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0])
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reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0])
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# Reaction 328
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reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0])
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reaction('HCO+ + H2O <=> H3O+ + CO', [1.506000e+15, 0.0, 0.0])
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# HCO+ + C2H5OH <=> H3O+ + CO + C2H4 6.000E14 0.00 0.00
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# Reaction 329
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reaction('H3O+ + E- <=> H2O + H', [2.291000e+18, -0.5, 0.0])
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# Reaction 330
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reaction('H3O+ + E- <=> OH + H + H', [7.949000e+21, -1.37, 0.0])
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# Reaction 331
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reaction('H3O+ + E- <=> H2 + OH', [1.253000e+19, -0.5, 0.0])
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# Reaction 332
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reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0])
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# Reaction 333
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reaction('H3O+ + C <=> HCO+ + H2', [6.022000e+12, 0.0, 0.0])
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# Reaction 334
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reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.259000e+15, -0.048, 0.0])
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# Reaction 335
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reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.763000e+14, -0.006, 0.0])
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# Reaction 336
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reaction('C2H3O+ + E- <=> CH2CO + H', [2.291000e+18, -0.5, 0.0])
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# Reaction 337
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reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.204000e+15, 0.0, 0.0])
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# Reaction 338
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reaction('C2H3O+ + E- <=> CO + CH3', [2.403000e+17, -0.05, 0.0])
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# Reaction 339
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reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0])
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# Reaction 340
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reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.056, 0.0])
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# Reaction 341
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reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.506000e+15, 0.0, 0.0])
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# Reaction 342
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reaction('CH5O+ + E- <=> CH3OH + H', [2.403000e+17, -0.05, 0.0])
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# Reaction 343
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reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.486000e+15, -0.077, -82.935])
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# Reaction 344
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reaction('O2- + H2 <=> H2O2 + E-', [6.022000e+14, 0.0, 0.0])
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# Reaction 345
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reaction('O2- + H <=> HO2 + E-', [7.226000e+14, 0.0, 0.0])
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# Reaction 346
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reaction('O2- + OH <=> OH- + O2', [6.022000e+13, 0.0, 0.0])
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# Reaction 347
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reaction('O2- + H <=> OH- + O', [1.084000e+15, 0.0, 0.0])
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# Reaction 348
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reaction('OH- + O <=> HO2 + E-', [1.204000e+14, 0.0, 0.0])
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# Reaction 349
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reaction('OH- + H <=> H2O + E-', [1.084000e+15, 0.0, 0.0])
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# Reaction 350
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reaction('OH- + C <=> HCO + E-', [3.001000e+14, 0.0, 0.0])
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# Reaction 351
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reaction('OH- + CH <=> CH2O + E-', [3.001000e+14, 0.0, 0.0])
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# Reaction 352
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reaction('OH- + CH3 <=> CH3OH + E-', [6.022000e+14, 0.0, 0.0])
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# Reaction 353
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reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0])
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# Reaction 354
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reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0])
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# Reaction 355
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reaction('CHO2- + H <=> CO2 + H2 + E-', [1.159000e+14, 0.0, 0.0])
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# Reaction 356
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reaction('OH- + HCO <=> CHO2- + H', [2.959000e+15, -0.14, -105.402])
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# Reaction 357
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reaction('O- + C <=> CO + E-', [3.011000e+14, 0.0, 0.0])
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# Reaction 358
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reaction('O- + H2 <=> OH- + H', [1.987000e+13, 0.0, 0.0])
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# Reaction 359
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reaction('O- + CH4 <=> OH- + CH3', [6.022000e+13, 0.0, 0.0])
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# Reaction 360
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reaction('O- + H2O <=> OH- + OH', [8.431000e+14, 0.0, 0.0])
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# Reaction 361
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reaction('O- + CH2O <=> OH- + HCO', [5.601000e+14, 0.0, 0.0])
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# Reaction 362
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reaction('O- + CH2O <=> CHO2- + H', [1.307000e+15, 0.0, 0.0])
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# Reaction 363
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reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0])
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# Reaction 364
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reaction('O- + H <=> OH + E-', [3.011000e+14, 0.0, 0.0])
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# Reaction 365
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reaction('O- + H2 <=> H2O + E-', [4.215000e+14, 0.0, 0.0])
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# Reaction 366
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reaction('O- + CH <=> HCO + E-', [3.011000e+14, 0.0, 0.0])
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# Reaction 367
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reaction('O- + CH2 <=> CH2O + E-', [3.011000e+14, 0.0, 0.0])
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# Reaction 368
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reaction('O- + CO <=> CO2 + E-', [3.914000e+14, 0.0, 0.0])
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# Reaction 369
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reaction('O- + O <=> O2 + E-', [8.431000e+13, 0.0, 0.0])
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# Reaction 370
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reaction('O- + C2H2 <=> CH2CO + E-', [7.226000e+14, 0.0, 0.0])
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# Reaction 371
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reaction('O- + H2O <=> H2O2 + E-', [3.613000e+11, 0.0, 0.0])
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# Reaction 372
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reaction('O2- + O <=> O- + O2', [1.987000e+14, 0.0, 0.0])
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# Reaction 373
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reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0])
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# Reaction 374
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reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0])
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# Reaction 375
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reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
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# Reaction 376
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reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0])
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# Reaction 377
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reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0])
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# Reaction 378
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reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0])
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# Reaction 379
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reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0])
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# Reaction 380
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reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0])
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# Reaction 381
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reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0])
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# Reaction 382
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reaction('O2 + E- + O <=> O2- + O', [3.627000e+16, 0.0, 0.0])
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# Reaction 383
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reaction('O2 + E- + O2 <=> O2- + O2', [1.523000e+21, -1.0, 1192.4])
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# Reaction 384
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reaction('O2 + E- + H2O <=> O2- + H2O', [5.077000e+18, 0.0, 0.0])
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# Reaction 385
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reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 139.1013])
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# Reaction 386
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three_body_reaction('E- + OH + M <=> OH- + M', [1.088000e+17, 0.0, 0.0],
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efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4')
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# Reaction 387
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reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0])
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# Reaction 388
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reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.104000e+21, 0.0, 0.0])
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# Reaction 389
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reaction('E- + O + O2 <=> O- + O2', [3.627000e+16, 0.0, 0.0])
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# Reaction 390
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reaction('E- + O + O <=> O- + O', [3.021000e+17, 0.0, 0.0])
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# Reaction 391
|
||||
reaction('O- + CO2 + O2 <=> CO3- + O2', [1.123000e+20, 0.0, 0.0])
|
||||
|
|
|
|||
|
|
@ -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";
|
||||
|
||||
// ************************************************************************* //
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue