# # Generated from file h2_12s.scheme # by ck2cti on Wed Feb 3 16:34:20 2010 # # Transport data from file sandiego20021001.trans. units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "h2_12s_mix", elements = " H O C N ", species = """ H2 H O2 OH O H2O HO2 H2O2 N2 """, reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) ideal_gas(name = "h2_12s_avbp", elements = " H O C N ", species = """ H2 H O2 OH O H2O HO2 H2O2 N2 """, reactions = "all", transport = "AVBP", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='H2', atoms='H:2', thermo=(NASA9([200.00, 1000.00], [ 4.07832321E+04, -8.00918604E+02, 8.21470201E+00, -1.26971446E-02, 1.75360508E-05, -1.20286027E-08, 3.36809349E-12, 2.68248466E+03, -3.04378884E+01]), NASA9([1000.00, 6000.00], [ 5.60812801E+05, -8.37150474E+02, 2.97536453E+00, 1.25224912E-03, -3.74071619E-07, 5.93662520E-11, -3.60699410E-15, 5.33982441E+03, -2.20277477E+00]), NASA9([6000.00, 20000.00], [ 4.96688412E+08, -3.14754715E+05, 7.98412188E+01, -8.41478921E-03, 4.75324835E-07, -1.37187349E-11, 1.60546176E-16, 2.48843352E+06, -6.69572811E+02])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. [tpis78]') species(name='H', atoms='H:1', thermo=(NASA9([200.00, 1000.00], [ 0.00000000E+00, 0.00000000E+00, 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54737080E+04, -4.46682853E-01]), NASA9([1000.00, 6000.00], [ 6.07877425E+01, -1.81935442E-01, 2.50021182E+00, -1.22651286E-07, 3.73287633E-11, -5.68774456E-15, 3.41021020E-19, 2.54748640E+04, -4.48191777E-01]), NASA9([6000.00, 20000.00], [ 2.17375769E+08, -1.31203540E+05, 3.39917420E+01, -3.81399968E-03, 2.43285484E-07, -7.69427554E-12, 9.64410563E-17, 1.06763809E+06, -2.74230105E+02])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='E0(H2):Herzberg,1970. Moore,1972. Gordon,1999. [g 6/97]') species(name='O2', atoms='O:2', thermo=(NASA9([200.00, 1000.00], [-3.42556342E+04, 4.84700097E+02, 1.11901096E+00, 4.29388924E-03, -6.83630052E-07, -2.02337270E-09, 1.03904002E-12, -3.39145487E+03, 1.84969947E+01]), NASA9([1000.00, 6000.00], [-1.03793902E+06, 2.34483028E+03, 1.81973204E+00, 1.26784758E-03, -2.18806799E-07, 2.05371957E-11, -8.19346705E-16, -1.68901093E+04, 1.73871651E+01]), NASA9([6000.00, 20000.00], [ 4.97529430E+08, -2.86610687E+05, 6.69035225E+01, -6.16995902E-03, 3.01639603E-07, -7.42141660E-12, 7.27817577E-17, 2.29355403E+06, -5.53062161E+02])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89]') species(name='OH', atoms='H:1 O:1', thermo=(NASA9([200.00, 1000.00], [-1.99885899E+03, 9.30013616E+01, 3.05085423E+00, 1.52952929E-03, -3.15789100E-06, 3.31544618E-09, -1.13876268E-12, 2.99121423E+03, 4.67411079E+00]), NASA9([1000.00, 6000.00], [ 1.01739338E+06, -2.50995728E+03, 5.11654786E+00, 1.30529993E-04, -8.28432226E-08, 2.00647594E-11, -1.55699366E-15, 2.01964021E+04, -1.10128234E+01]), NASA9([6000.00, 20000.00], [ 2.84723419E+08, -1.85953261E+05, 5.00824090E+01, -5.14237498E-03, 2.87553659E-07, -8.22881796E-12, 9.56722902E-17, 1.46839391E+06, -4.02355558E+02])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='E0(H-OH): Ruscic,2002. Gurvich,1978 pt1 p110 pt2 p37. [g 4/02]') species(name='O', atoms='O:1', thermo=(NASA9([200.00, 1000.00], [-7.95361130E+03, 1.60717779E+02, 1.96622644E+00, 1.01367031E-03, -1.11041542E-06, 6.51750750E-10, -1.58477925E-13, 2.84036244E+04, 8.40424182E+00]), NASA9([1000.00, 6000.00], [ 2.61902026E+05, -7.29872203E+02, 3.31717727E+00, -4.28133436E-04, 1.03610459E-07, -9.43830433E-12, 2.72503830E-16, 3.39242806E+04, -6.67958535E-01]), NASA9([6000.00, 20000.00], [ 1.77900426E+08, -1.08232826E+05, 2.81077836E+01, -2.97523226E-03, 1.85499753E-07, -5.79623154E-12, 7.19172016E-17, 8.89094263E+05, -2.18172815E+02])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='E0(O2):Brix,1954. Moore,1976. Gordon,1999. [g 5/97]') species(name='H2O', atoms='H:2 O:1', thermo=(NASA9([200.00, 1000.00], [-3.94796083E+04, 5.75573102E+02, 9.31782653E-01, 7.22271286E-03, -7.34255737E-06, 4.95504349E-09, -1.33693325E-12, -3.30397431E+04, 1.72420578E+01]), NASA9([1000.00, 6000.00], [ 1.03497210E+06, -2.41269856E+03, 4.64611078E+00, 2.29199831E-03, -6.83683048E-07, 9.42646893E-11, -4.82238053E-15, -1.38428651E+04, -7.97814851E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89]') species(name='HO2', atoms='H:1 O:2', thermo=(NASA9([200.00, 1000.00], [-7.59888254E+04, 1.32938392E+03, -4.67738824E+00, 2.50830820E-02, -3.00655159E-05, 1.89560006E-08, -4.82856739E-12, -5.87335096E+03, 5.19360214E+01]), NASA9([1000.00, 6000.00], [-1.81066972E+06, 4.96319203E+03, -1.03949899E+00, 4.56014853E-03, -1.06185945E-06, 1.14456788E-10, -4.76306416E-15, -3.20081719E+04, 4.06685092E+01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='Hf:Hills,1984 & NASA data. Jacox,1998 p153. [g 4/02]') species(name='H2O2', atoms='H:2 O:2', thermo=(NASA9([200.00, 1000.00], [-9.27953358E+04, 1.56474839E+03, -5.97646014E+00, 3.27074452E-02, -3.93219326E-05, 2.50925524E-08, -6.46504529E-12, -2.49400473E+04, 5.87717418E+01]), NASA9([1000.00, 6000.00], [ 1.48942803E+06, -5.17082178E+03, 1.12820497E+01, -8.04239779E-05, -1.81838377E-08, 6.94726559E-12, -4.82783190E-16, 1.41825104E+04, -4.65085566E+01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='Hf:Gurvich,1989 pt1 p127. Gurvich,1978 pt1 p121. [g 6/99]') species(name='N2', atoms='N:2', thermo=(NASA9([200.00, 1000.00], [ 2.21037150E+04, -3.81846182E+02, 6.08273836E+00, -8.53091441E-03, 1.38464619E-05, -9.62579362E-09, 2.51970581E-12, 7.10846086E+02, -1.07600374E+01]), NASA9([1000.00, 6000.00], [ 5.87712406E+05, -2.23924907E+03, 6.06694922E+00, -6.13968550E-04, 1.49180668E-07, -1.92310549E-11, 1.06195439E-15, 1.28321041E+04, -1.58664003E+01]), NASA9([6000.00, 20000.00], [ 8.31013916E+08, -6.42073354E+05, 2.02026464E+02, -3.06509205E-02, 2.48690333E-06, -9.70595411E-11, 1.43753888E-15, 4.93870704E+06, -1.67209974E+03])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78]') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 # HYDROGEN-OXYGEN CHAIN # Ref: Rightley and Williams, 1997 reaction( "H + O2 <=> OH + O", [3.52000E+16, -0.7, 17069.8]) # Reaction 2 reaction( "H2 + O <=> OH + H", [5.06000E+04, 2.67, 6290.63]) # Reaction 3 reaction( "H2 + OH <=> H2O + H", [1.17000E+09, 1.3, 3635.28]) # Reaction 4 # HYDROPEROXYL REACTIONS # Ref: Troe, 2000; Saxena and Williams, 2005 falloff_reaction( "H + O2 (+ M) => HO2 (+ M)", kf = [4.65000E+12, 0.44, 0], kf0 = [5.75000E+19, -1.4, 0], falloff = Troe(A = 0.5, T3 = 1e-30, T1 = 1e+30), efficiencies = " H2:2.5 H2O:16 O2:1 ") # Reaction 5 # Ref: Mueller et al., 1999 reaction( "HO2 + H => 2 OH", [7.08000E+13, 0, 295]) # Reaction 6 reaction( "HO2 + H <=> H2 + O2", [1.66000E+13, 0, 823]) # Reaction 7 # Ref: Rightley and Williams, 1997 reaction( "HO2 + OH => H2O + O2", [2.89000E+13, 0, -497.13]) # Reaction 8 # DIRECT RECOMBINATION # Ref: Saxena and Williams, 2005 three_body_reaction( "H + OH + M <=> H2O + M", [4.00000E+22, -2, 0], efficiencies = " H2:2.5 H2O:12 ") # Reaction 9 three_body_reaction( "H + H + M <=> H2 + M", [1.30000E+18, -1, 0], efficiencies = " H2:2.5 H2O:12 ") # Reaction 10 # Ref: Rightley and Williams, 1997 reaction( "2 HO2 => H2O2 + O2", [3.02000E+12, 0, 1386.23]) # Reaction 11 # H2O2+H<=>HO2+H2 4.790e+13 0.000 7958.89 reaction( "HO2 + H2 => H2O2 + H", [1.62439E+11, 0.606961, 23933]) # Reaction 12 # 2 HO2<=>H2O2+O2 3.020e+12 0.000 1386.23 # 2 OH(+M)<=>H2O2(+M) 7.400e+13 -0.370 0.00 # LOW / 2.300e+18 -0.900 -1701.72 / # TROE/ 0.735 94 1756 5182 / # H2/2.00/ H2O/6.00/ falloff_reaction( "H2O2 (+ M) => 2 OH (+ M)", kf = [2.62328E+19, -1.38836, 51323], kf0 = [8.15342E+23, -1.91836, 49621], falloff = Troe(A = 0.735, T3 = 94, T1 = 1756, T2 = 5182), efficiencies = " H2:2 H2O:6 ")