From dc422748e3e9d84070ee8d1ca86b8a48ed39a238 Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Thu, 15 Nov 2018 00:41:58 -0500 Subject: [PATCH] ethylene-air 2-step mechanism substitute NASA9 thermo with gri data --- ethylene-air-2step-BFER/2S_C2H4_BFER.cti | 226 +++++++++-------------- ethylene-air-2step-BFER/thermos | 74 ++++---- 2 files changed, 127 insertions(+), 173 deletions(-) diff --git a/ethylene-air-2step-BFER/2S_C2H4_BFER.cti b/ethylene-air-2step-BFER/2S_C2H4_BFER.cti index 5001b7e..d38e6fa 100644 --- a/ethylene-air-2step-BFER/2S_C2H4_BFER.cti +++ b/ethylene-air-2step-BFER/2S_C2H4_BFER.cti @@ -28,38 +28,31 @@ ideal_gas(name = "C2H4_BFER_avbp", #------------------------------------------------------------------------------- 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])), + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), @@ -67,18 +60,14 @@ species(name='H', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, @@ -88,18 +77,14 @@ species(name='O2', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), @@ -107,18 +92,14 @@ species(name='OH', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), @@ -126,18 +107,14 @@ species(name='O', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, @@ -147,14 +124,14 @@ species(name='H2', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, @@ -164,50 +141,30 @@ species(name='H2O', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, @@ -217,34 +174,31 @@ species(name='CO', 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), 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])), + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, + 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, + 5.089775930E+03, 4.097330960E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, + -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, + 4.939886140E+03, 1.030536930E+01] ) + ), transport=gas_transport(geom='nonlinear', diam=3.971, well_depth=280.8, diff --git a/ethylene-air-2step-BFER/thermos b/ethylene-air-2step-BFER/thermos index e659af0..14f15a0 100644 --- a/ethylene-air-2step-BFER/thermos +++ b/ethylene-air-2step-BFER/thermos @@ -9,15 +9,15 @@ C2H4 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 ); + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.0361111600E+00 1.4645415100E-02 -6.7107791500E-06 1.4722292300E-09 -1.2570606100E-13 4.9398861400E+03 1.0305369300E+01 ); + lowCpCoeffs ( 3.9592014800E+00 -7.5705224700E-03 5.7099029200E-05 -6.9158875300E-08 2.6988437300E-11 5.0897759300E+03 4.0973309600E+00 ); } transport { - As 1.21913e-06; - Ts 318.998; + As 1.19807e-06; + Ts 318.176; } } CO2 @@ -31,15 +31,15 @@ CO2 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 ); + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.8574602900E+00 4.4143702600E-03 -2.2148140400E-06 5.2349018800E-10 -4.7208416400E-14 -4.8759166000E+04 2.2716380600E+00 ); + lowCpCoeffs ( 2.3567735200E+00 8.9845967700E-03 -7.1235626900E-06 2.4591902200E-09 -1.4369954800E-13 -4.8371969700E+04 9.9010522200E+00 ); } transport { - As 1.72113e-06; - Ts 287.319; + As 1.68038e-06; + Ts 280.29; } } CO @@ -53,15 +53,15 @@ CO 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 ); + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.7151856100E+00 2.0625274300E-03 -9.9882577100E-07 2.3005300800E-10 -2.0364771600E-14 -1.4151872400E+04 7.8186877200E+00 ); + lowCpCoeffs ( 3.5795334700E+00 -6.1035368000E-04 1.0168143300E-06 9.0700588400E-10 -9.0442449900E-13 -1.4344086000E+04 3.5084092800E+00 ); } transport { - As 1.5831e-06; - Ts 148.646; + As 1.52163e-06; + Ts 144.902; } } O2 @@ -75,15 +75,15 @@ O2 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 ); + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.2825378400E+00 1.4830875400E-03 -7.5796666900E-07 2.0947055500E-10 -2.1671779400E-14 -1.0884577200E+03 5.4532312900E+00 ); + lowCpCoeffs ( 3.7824563600E+00 -2.9967341600E-03 9.8473020100E-06 -9.6812950900E-09 3.2437283700E-12 -1.0639435600E+03 3.6576757300E+00 ); } transport { - As 1.86705e-06; - Ts 156.724; + As 1.79521e-06; + Ts 151.628; } } H2O @@ -97,15 +97,15 @@ H2O 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 ); + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.0339924900E+00 2.1769180400E-03 -1.6407251800E-07 -9.7041987000E-11 1.6820099200E-14 -3.0004297100E+04 4.9667701000E+00 ); + lowCpCoeffs ( 4.1986405600E+00 -2.0364341000E-03 6.5204021100E-06 -5.4879706200E-09 1.7719781700E-12 -3.0293726700E+04 -8.4903220800E-01 ); } transport { - As 2.07866e-06; - Ts 718.544; + As 2.05856e-06; + Ts 764.78; } } N2 @@ -118,15 +118,15 @@ N2 } 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 ); + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.9266400000E+00 1.4879768000E-03 -5.6847600000E-07 1.0097038000E-10 -6.7533510000E-15 -9.2279770000E+02 5.9805280000E+00 ); + lowCpCoeffs ( 3.2986770000E+00 1.4082404000E-03 -3.9632220000E-06 5.6415150000E-09 -2.4448540000E-12 -1.0208999000E+03 3.9503720000E+00 ); } transport { - As 1.60968e-06; - Ts 148.171; + As 1.54714e-06; + Ts 144.509; } }