diff --git a/ethylene-air-2step-BFER/2S_C2H4_BFER.cti b/ethylene-air-2step-BFER/2S_C2H4_BFER.cti new file mode 100644 index 0000000..5001b7e --- /dev/null +++ b/ethylene-air-2step-BFER/2S_C2H4_BFER.cti @@ -0,0 +1,262 @@ +# CH4_BFER mechanisme: CH4 + 1.5 O2 => CO +2H2O +# CO + 0.5 O2 <=> CO2 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "C2H4_BFER_mix", + elements = " O H C N ", + species = """ C2H4 CO2 CO O2 H2O N2 """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + +ideal_gas(name = "C2H4_BFER_avbp", + elements = " O H C N", + species = """ C2H4 CO2 CO O2 H2O N2 """, + reactions = "all", + transport = "AVBP", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- +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]') +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='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='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='CO', + atoms='C:1 O:1', + thermo=(NASA9([200.00, 1000.00], + [ 1.48904533E+04, -2.92228594E+02, 5.72452717E+00, + -8.17623503E-03, 1.45690347E-05, -1.08774630E-08, + 3.02794183E-12, -1.30313188E+04, -7.85924135E+00]), + NASA9([1000.00, 6000.00], + [ 4.61919725E+05, -1.94470486E+03, 5.91671418E+00, + -5.66428283E-04, 1.39881454E-07, -1.78768036E-11, + 9.62093557E-16, -2.46626108E+03, -1.38741311E+01]), + NASA9([6000.00, 20000.00], + [ 8.86866296E+08, -7.50037784E+05, 2.49547498E+02, + -3.95635110E-02, 3.29777208E-06, -1.31840993E-10, + 1.99893795E-15, 5.70142113E+06, -2.06070479E+03])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note='Gurvich,1979 pt1 p25 pt2 p29. [tpis79]') + +species(name='CO2', + atoms='C:1 O:2', + thermo=(NASA9([200.00, 1000.00], + [ 4.94365054E+04, -6.26411601E+02, 5.30172524E+00, + 2.50381382E-03, -2.12730873E-07, -7.68998878E-10, + 2.84967780E-13, -4.52819846E+04, -7.04827944E+00]), + NASA9([1000.00, 6000.00], + [ 1.17696242E+05, -1.78879148E+03, 8.29152319E+00, + -9.22315678E-05, 4.86367688E-09, -1.89105331E-12, + 6.33003659E-16, -3.90835059E+04, -2.65266928E+01]), + NASA9([6000.00, 20000.00], + [-1.54442329E+09, 1.01684706E+06, -2.56140523E+02, + 3.36940108E-02, -2.18118434E-06, 6.99142084E-11, + -8.84235150E-16, -8.04321451E+06, 2.25417749E+03])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note='Gurvich,1991 pt1 p27 pt2 p24. [g 9/99]') +species(name='C2H4', + atoms='H:4 C:2', + thermo=(NASA9([200.00, 1000.00], + [-1.16360584E+05, 2.55485151E+03, -1.60974643E+01, + 6.62577932E-02, -7.88508186E-05, 5.12522482E-08, + -1.37034003E-11, -6.17619107E+03, 1.09333834E+02]), + NASA9([1000.00, 6000.00], + [ 3.40876367E+06, -1.37484790E+04, 2.36589807E+01, + -2.42380442E-03, 4.43139566E-07, -4.35268339E-11, + 1.77541063E-15, 8.82042938E+04, -1.37127811E+02])), + transport=gas_transport(geom='nonlinear', + diam=3.971, + well_depth=280.8, + rot_relax=1.5), + note='TRC(4/88) w2600.Chao,1975. Knippers,1985. [g 1/00]') + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- +# Reaction +reaction( " C2H4 + 2 O2 => 2 CO + 2 H2O ", [10.E+09, 0.0, 35500], order="C2H4:0.5 O2:0.65 ") + +# Reaction 2 +reaction( " CO + 0.5 O2 <=> CO2", [2.00E+08, 0.7, 12000]) diff --git a/ethylene-air-2step-BFER/reactions b/ethylene-air-2step-BFER/reactions new file mode 100644 index 0000000..5a811b2 --- /dev/null +++ b/ethylene-air-2step-BFER/reactions @@ -0,0 +1,31 @@ +species +6 +( +C2H4 +CO2 +CO +O2 +H2O +N2 +) +; + +reactions +{ + un-named-reaction-0 + { + type irreversibleArrheniusReaction; + reaction "C2H4^0.5 + 2O2^0.65 = 2CO + 2H2O"; + A 3.54813e+09; + beta 0; + Ta 17864.3; + } + un-named-reaction-1 + { + type reversibleArrheniusReaction; + reaction "CO + 0.5O2 = CO2"; + A 6.32456e+06; + beta 0.7; + Ta 6038.63; + } +} diff --git a/ethylene-air-2step-BFER/thermos b/ethylene-air-2step-BFER/thermos new file mode 100644 index 0000000..e659af0 --- /dev/null +++ b/ethylene-air-2step-BFER/thermos @@ -0,0 +1,132 @@ +C2H4 +{ + specie + { + nMoles 1; + molWeight 28.0538; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 2; + highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 -1.1636058400E+05 2.5548515100E+03 -1.6097464300E+01 6.6257793200E-02 -7.8850818600E-05 ); + lowCpCoeffs ( 5.1252248200E-08 -1.3703400300E-11 -6.1761910700E+03 1.0933383400E+02 1.0000000000E+03 6.0000000000E+03 3.4087636700E+06 ); + } + transport + { + As 1.21913e-06; + Ts 318.998; + } +} +CO2 +{ + specie + { + nMoles 1; + molWeight 44.0098; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 20000; + Tcommon 3; + highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 4.9436505400E+04 -6.2641160100E+02 5.3017252400E+00 2.5038138200E-03 -2.1273087300E-07 ); + lowCpCoeffs ( -7.6899887800E-10 2.8496778000E-13 -4.5281984600E+04 -7.0482794400E+00 1.0000000000E+03 6.0000000000E+03 1.1769624200E+05 ); + } + transport + { + As 1.72113e-06; + Ts 287.319; + } +} +CO +{ + specie + { + nMoles 1; + molWeight 28.0104; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 20000; + Tcommon 3; + highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 1.4890453300E+04 -2.9222859400E+02 5.7245271700E+00 -8.1762350300E-03 1.4569034700E-05 ); + lowCpCoeffs ( -1.0877463000E-08 3.0279418300E-12 -1.3031318800E+04 -7.8592413500E+00 1.0000000000E+03 6.0000000000E+03 4.6191972500E+05 ); + } + transport + { + As 1.5831e-06; + Ts 148.646; + } +} +O2 +{ + specie + { + nMoles 1; + molWeight 31.9988; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 20000; + Tcommon 3; + highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 -3.4255634200E+04 4.8470009700E+02 1.1190109600E+00 4.2938892400E-03 -6.8363005200E-07 ); + lowCpCoeffs ( -2.0233727000E-09 1.0390400200E-12 -3.3914548700E+03 1.8496994700E+01 1.0000000000E+03 6.0000000000E+03 -1.0379390200E+06 ); + } + transport + { + As 1.86705e-06; + Ts 156.724; + } +} +H2O +{ + specie + { + nMoles 1; + molWeight 18.0153; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 2; + highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 -3.9479608300E+04 5.7557310200E+02 9.3178265300E-01 7.2227128600E-03 -7.3425573700E-06 ); + lowCpCoeffs ( 4.9550434900E-09 -1.3369332500E-12 -3.3039743100E+04 1.7242057800E+01 1.0000000000E+03 6.0000000000E+03 1.0349721000E+06 ); + } + transport + { + As 2.07866e-06; + Ts 718.544; + } +} +N2 +{ + specie + { + nMoles 1; + molWeight 28.0135; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 20000; + Tcommon 3; + highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 2.2103715000E+04 -3.8184618200E+02 6.0827383600E+00 -8.5309144100E-03 1.3846461900E-05 ); + lowCpCoeffs ( -9.6257936200E-09 2.5197058100E-12 7.1084608600E+02 -1.0760037400E+01 1.0000000000E+03 6.0000000000E+03 5.8771240600E+05 ); + } + transport + { + As 1.60968e-06; + Ts 148.171; + } +}