From 53f3bc6fdd06ab647fdb620dedbfa9669b96e1e1 Mon Sep 17 00:00:00 2001 From: Henry Weller Date: Thu, 22 Sep 2022 16:14:52 +0100 Subject: [PATCH] tutorials/modules/multicomponentFluid/counterFlow.*: Updated thermophysical properties for GRI 3.0 mechanism Patch contributed by Ilya Morev, VTT. --- .../DLR_A_LTS/constant/reactionsGRI.orig | 3560 ----------------- .../constant/thermo.compressibleGasGRI.orig | 1392 ------- .../SandiaD_LTS/constant/reactionsGRI.orig | 3559 ---------------- .../constant/thermo.compressibleGasGRI.orig | 1392 ------- .../constant/thermo.compressibleGasGRI | 3084 ++++++++------ .../constant/thermo.compressibleGasGRI | 3084 ++++++++------ .../constant/thermo.compressibleGasGRI | 3084 ++++++++------ 7 files changed, 5337 insertions(+), 13818 deletions(-) delete mode 100644 tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig delete mode 100644 tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/thermo.compressibleGasGRI.orig delete mode 100644 tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/reactionsGRI.orig delete mode 100644 tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/thermo.compressibleGasGRI.orig diff --git a/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig b/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig deleted file mode 100644 index 2b421aebe5..0000000000 --- a/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig +++ /dev/null @@ -1,3560 +0,0 @@ -reactions -{ - un-named-reaction-0 - { - type reversibleThirdBodyArrhenius; - reaction "2O = O2"; - A 1.2e+11; - beta -1; - Ta 0; - coeffs -36 -( -(H2 2.4) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 15.4) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.75) -(CO2 3.6) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.83) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-1 - { - type reversibleThirdBodyArrhenius; - reaction "O + H = OH"; - A 5e+11; - beta -1; - Ta 0; - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-2 - { - type reversibleArrhenius; - reaction "O + H2 = H + OH"; - A 38.7; - beta 2.7; - Ta 3149.977155; - } - un-named-reaction-3 - { - type reversibleArrhenius; - reaction "O + HO2 = OH + O2"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-4 - { - type reversibleArrhenius; - reaction "O + H2O2 = OH + HO2"; - A 9630; - beta 2; - Ta 2012.764955; - } - un-named-reaction-5 - { - type reversibleArrhenius; - reaction "O + CH = H + CO"; - A 5.7e+10; - beta 0; - Ta 0; - } - un-named-reaction-6 - { - type reversibleArrhenius; - reaction "O + CH2 = H + HCO"; - A 8e+10; - beta 0; - Ta 0; - } - un-named-reaction-7 - { - type reversibleArrhenius; - reaction "O + CH2(S) = H2 + CO"; - A 1.5e+10; - beta 0; - Ta 0; - } - un-named-reaction-8 - { - type reversibleArrhenius; - reaction "O + CH2(S) = H + HCO"; - A 1.5e+10; - beta 0; - Ta 0; - } - un-named-reaction-9 - { - type reversibleArrhenius; - reaction "O + CH3 = H + CH2O"; - A 5.06e+10; - beta 0; - Ta 0; - } - un-named-reaction-10 - { - type reversibleArrhenius; - reaction "O + CH4 = OH + CH3"; - A 1020000; - beta 1.5; - Ta 4327.444654; - } - un-named-reaction-11 - { - type reversibleArrheniusLindemannFallOff; - reaction "O + CO = CO2"; - k0 - { - A 602000000; - beta 0; - Ta 1509.573717; - } - kInf - { - A 18000000; - beta 0; - Ta 1200.111105; - } - F - { - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 6) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 3.5) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.5) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-12 - { - type reversibleArrhenius; - reaction "O + HCO = OH + CO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-13 - { - type reversibleArrhenius; - reaction "O + HCO = H + CO2"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-14 - { - type reversibleArrhenius; - reaction "O + CH2O = OH + HCO"; - A 3.9e+10; - beta 0; - Ta 1781.296985; - } - un-named-reaction-15 - { - type reversibleArrhenius; - reaction "O + CH2OH = OH + CH2O"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-16 - { - type reversibleArrhenius; - reaction "O + CH3O = OH + CH2O"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-17 - { - type reversibleArrhenius; - reaction "O + CH3OH = OH + CH2OH"; - A 388; - beta 2.5; - Ta 1559.89284; - } - un-named-reaction-18 - { - type reversibleArrhenius; - reaction "O + CH3OH = OH + CH3O"; - A 130; - beta 2.5; - Ta 2515.956194; - } - un-named-reaction-19 - { - type reversibleArrhenius; - reaction "O + C2H = CH + CO"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-20 - { - type reversibleArrhenius; - reaction "O + C2H2 = H + HCCO"; - A 13500; - beta 2; - Ta 956.0633538; - } - un-named-reaction-21 - { - type reversibleArrhenius; - reaction "O + C2H2 = OH + C2H"; - A 4.6e+16; - beta -1.41; - Ta 14567.38636; - } - un-named-reaction-22 - { - type reversibleArrhenius; - reaction "O + C2H2 = CO + CH2"; - A 6940; - beta 2; - Ta 956.0633538; - } - un-named-reaction-23 - { - type reversibleArrhenius; - reaction "O + C2H3 = H + CH2CO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-24 - { - type reversibleArrhenius; - reaction "O + C2H4 = CH3 + HCO"; - A 12500; - beta 1.83; - Ta 110.7020725; - } - un-named-reaction-25 - { - type reversibleArrhenius; - reaction "O + C2H5 = CH3 + CH2O"; - A 2.24e+10; - beta 0; - Ta 0; - } - un-named-reaction-26 - { - type reversibleArrhenius; - reaction "O + C2H6 = OH + C2H5"; - A 89800; - beta 1.92; - Ta 2863.158149; - } - un-named-reaction-27 - { - type reversibleArrhenius; - reaction "O + HCCO = H + 2CO"; - A 1e+11; - beta 0; - Ta 0; - } - un-named-reaction-28 - { - type reversibleArrhenius; - reaction "O + CH2CO = OH + HCCO"; - A 1e+10; - beta 0; - Ta 4025.529911; - } - un-named-reaction-29 - { - type reversibleArrhenius; - reaction "O + CH2CO = CH2 + CO2"; - A 1750000000; - beta 0; - Ta 679.3081724; - } - un-named-reaction-30 - { - type reversibleArrhenius; - reaction "O2 + CO = O + CO2"; - A 2500000000; - beta 0; - Ta 24052.54122; - } - un-named-reaction-31 - { - type reversibleArrhenius; - reaction "O2 + CH2O = HO2 + HCO"; - A 1e+11; - beta 0; - Ta 20127.64955; - } - un-named-reaction-32 - { - type reversibleThirdBodyArrhenius; - reaction "H + O2 = HO2"; - A 2.8e+12; - beta -0.86; - Ta 0; - coeffs -36 -( -(H2 1) -(H 1) -(O 1) -(O2 0) -(OH 1) -(H2O 0) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 1) -(CO 0.75) -(CO2 1.5) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 1.5) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 0) -(AR 0) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-33 - { - type reversibleArrhenius; - reaction "H + 2O2 = HO2 + O2"; - A 2.08e+13; - beta -1.24; - Ta 0; - } - un-named-reaction-34 - { - type reversibleArrhenius; - reaction "H + O2 + H2O = HO2 + H2O"; - A 1.126e+13; - beta -0.76; - Ta 0; - } - un-named-reaction-35 - { - type reversibleArrhenius; - reaction "H + O2 + N2 = HO2 + N2"; - A 2.6e+13; - beta -1.24; - Ta 0; - } - un-named-reaction-36 - { - type reversibleArrhenius; - reaction "H + O2 + AR = HO2 + AR"; - A 7e+11; - beta -0.8; - Ta 0; - } - un-named-reaction-37 - { - type reversibleArrhenius; - reaction "H + O2 = O + OH"; - A 2.65e+13; - beta -0.6707; - Ta 8574.881901; - } - un-named-reaction-38 - { - type reversibleThirdBodyArrhenius; - reaction "2H = H2"; - A 1e+12; - beta -1; - Ta 0; - coeffs -36 -( -(H2 0) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 0) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1) -(CO2 0) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.63) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-39 - { - type reversibleArrhenius; - reaction "2H + H2 = 2H2"; - A 9e+10; - beta -0.6; - Ta 0; - } - un-named-reaction-40 - { - type reversibleArrhenius; - reaction "2H + H2O = H2 + H2O"; - A 6e+13; - beta -1.25; - Ta 0; - } - un-named-reaction-41 - { - type reversibleArrhenius; - reaction "2H + CO2 = H2 + CO2"; - A 5.5e+14; - beta -2; - Ta 0; - } - un-named-reaction-42 - { - type reversibleThirdBodyArrhenius; - reaction "H + OH = H2O"; - A 2.2e+16; - beta -2; - Ta 0; - coeffs -36 -( -(H2 0.73) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 3.65) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1) -(CO2 1) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.38) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-43 - { - type reversibleArrhenius; - reaction "H + HO2 = O + H2O"; - A 3970000000; - beta 0; - Ta 337.6413213; - } - un-named-reaction-44 - { - type reversibleArrhenius; - reaction "H + HO2 = O2 + H2"; - A 4.48e+10; - beta 0; - Ta 537.4082431; - } - un-named-reaction-45 - { - type reversibleArrhenius; - reaction "H + HO2 = 2OH"; - A 8.4e+10; - beta 0; - Ta 319.5264367; - } - un-named-reaction-46 - { - type reversibleArrhenius; - reaction "H + H2O2 = HO2 + H2"; - A 12100; - beta 2; - Ta 2616.594442; - } - un-named-reaction-47 - { - type reversibleArrhenius; - reaction "H + H2O2 = OH + H2O"; - A 1e+10; - beta 0; - Ta 1811.48846; - } - un-named-reaction-48 - { - type reversibleArrhenius; - reaction "H + CH = C + H2"; - A 1.65e+11; - beta 0; - Ta 0; - } - un-named-reaction-49 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2 = CH3"; - k0 - { - A 1.04e+20; - beta -2.76; - Ta 805.1059821; - } - kInf - { - A 6e+11; - beta 0; - Ta 0; - } - F - { - alpha 0.562; - Tsss 91; - Ts 5836; - Tss 8552; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-50 - { - type reversibleArrhenius; - reaction "H + CH2(S) = CH + H2"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-51 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH3 = CH4"; - k0 - { - A 2.62e+27; - beta -4.76; - Ta 1227.786623; - } - kInf - { - A 1.39e+13; - beta -0.534; - Ta 269.710504; - } - F - { - alpha 0.783; - Tsss 74; - Ts 2941; - Tss 6964; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 3) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-52 - { - type reversibleArrhenius; - reaction "H + CH4 = CH3 + H2"; - A 660000; - beta 1.62; - Ta 5454.593029; - } - un-named-reaction-53 - { - type reversibleArrheniusTroeFallOff; - reaction "H + HCO = CH2O"; - k0 - { - A 2.47e+18; - beta -2.57; - Ta 213.8562765; - } - kInf - { - A 1090000000; - beta 0.48; - Ta -130.8297221; - } - F - { - alpha 0.7824; - Tsss 271; - Ts 2755; - Tss 6570; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-54 - { - type reversibleArrhenius; - reaction "H + HCO = H2 + CO"; - A 7.34e+10; - beta 0; - Ta 0; - } - un-named-reaction-55 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2O = CH2OH"; - k0 - { - A 1.27e+26; - beta -4.82; - Ta 3285.83879; - } - kInf - { - A 540000000; - beta 0.454; - Ta 1811.48846; - } - F - { - alpha 0.7187; - Tsss 103; - Ts 1291; - Tss 4160; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-56 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2O = CH3O"; - k0 - { - A 2.2e+24; - beta -4.8; - Ta 2797.743288; - } - kInf - { - A 540000000; - beta 0.454; - Ta 1308.297221; - } - F - { - alpha 0.758; - Tsss 94; - Ts 1555; - Tss 4200; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-57 - { - type reversibleArrhenius; - reaction "H + CH2O = HCO + H2"; - A 57400; - beta 1.9; - Ta 1379.750377; - } - un-named-reaction-58 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2OH = CH3OH"; - k0 - { - A 4.36e+25; - beta -4.65; - Ta 2556.211493; - } - kInf - { - A 1055000000; - beta 0.5; - Ta 43.27444654; - } - F - { - alpha 0.6; - Tsss 100; - Ts 90000; - Tss 10000; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-59 - { - type reversibleArrhenius; - reaction "H + CH2OH = H2 + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-60 - { - type reversibleArrhenius; - reaction "H + CH2OH = OH + CH3"; - A 165000000; - beta 0.65; - Ta -142.9063118; - } - un-named-reaction-61 - { - type reversibleArrhenius; - reaction "H + CH2OH = CH2(S) + H2O"; - A 3.28e+10; - beta -0.09; - Ta 306.9466557; - } - un-named-reaction-62 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH3O = CH3OH"; - k0 - { - A 4.66e+35; - beta -7.44; - Ta 7084.932643; - } - kInf - { - A 2430000000; - beta 0.515; - Ta 25.15956194; - } - F - { - alpha 0.7; - Tsss 100; - Ts 90000; - Tss 10000; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-63 - { - type reversibleArrhenius; - reaction "H + CH3O = H + CH2OH"; - A 41500; - beta 1.63; - Ta 968.1399435; - } - un-named-reaction-64 - { - type reversibleArrhenius; - reaction "H + CH3O = H2 + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-65 - { - type reversibleArrhenius; - reaction "H + CH3O = OH + CH3"; - A 1500000000; - beta 0.5; - Ta -55.35103627; - } - un-named-reaction-66 - { - type reversibleArrhenius; - reaction "H + CH3O = CH2(S) + H2O"; - A 2.62e+11; - beta -0.23; - Ta 538.4146256; - } - un-named-reaction-67 - { - type reversibleArrhenius; - reaction "H + CH3OH = CH2OH + H2"; - A 17000; - beta 2.1; - Ta 2450.541333; - } - un-named-reaction-68 - { - type reversibleArrhenius; - reaction "H + CH3OH = CH3O + H2"; - A 4200; - beta 2.1; - Ta 2450.541333; - } - un-named-reaction-69 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H = C2H2"; - k0 - { - A 3.75e+27; - beta -4.8; - Ta 956.0633538; - } - kInf - { - A 1e+14; - beta -1; - Ta 0; - } - F - { - alpha 0.6464; - Tsss 132; - Ts 1315; - Tss 5566; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-70 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H2 = C2H3"; - k0 - { - A 3.8e+34; - beta -7.27; - Ta 3633.040744; - } - kInf - { - A 5600000000; - beta 0; - Ta 1207.658973; - } - F - { - alpha 0.7507; - Tsss 98.5; - Ts 1302; - Tss 4167; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-71 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H3 = C2H4"; - k0 - { - A 1.4e+24; - beta -3.86; - Ta 1670.594913; - } - kInf - { - A 6080000000; - beta 0.27; - Ta 140.8935469; - } - F - { - alpha 0.782; - Tsss 207.5; - Ts 2663; - Tss 6095; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-72 - { - type reversibleArrhenius; - reaction "H + C2H3 = H2 + C2H2"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-73 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H4 = C2H5"; - k0 - { - A 6e+35; - beta -7.62; - Ta 3507.242935; - } - kInf - { - A 540000000; - beta 0.454; - Ta 915.8080547; - } - F - { - alpha 0.9753; - Tsss 210; - Ts 984; - Tss 4374; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-74 - { - type reversibleArrhenius; - reaction "H + C2H4 = C2H3 + H2"; - A 1325; - beta 2.53; - Ta 6159.060763; - } - un-named-reaction-75 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H5 = C2H6"; - k0 - { - A 1.99e+35; - beta -7.08; - Ta 3363.833432; - } - kInf - { - A 5.21e+14; - beta -0.99; - Ta 795.0421574; - } - F - { - alpha 0.8422; - Tsss 125; - Ts 2219; - Tss 6882; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-76 - { - type reversibleArrhenius; - reaction "H + C2H5 = H2 + C2H4"; - A 2000000000; - beta 0; - Ta 0; - } - un-named-reaction-77 - { - type reversibleArrhenius; - reaction "H + C2H6 = C2H5 + H2"; - A 115000; - beta 1.9; - Ta 3789.030028; - } - un-named-reaction-78 - { - type reversibleArrhenius; - reaction "H + HCCO = CH2(S) + CO"; - A 1e+11; - beta 0; - Ta 0; - } - un-named-reaction-79 - { - type reversibleArrhenius; - reaction "H + CH2CO = HCCO + H2"; - A 5e+10; - beta 0; - Ta 4025.529911; - } - un-named-reaction-80 - { - type reversibleArrhenius; - reaction "H + CH2CO = CH3 + CO"; - A 1.13e+10; - beta 0; - Ta 1724.939567; - } - un-named-reaction-81 - { - type reversibleArrhenius; - reaction "H + HCCOH = H + CH2CO"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-82 - { - type reversibleArrheniusTroeFallOff; - reaction "H2 + CO = CH2O"; - k0 - { - A 5.07e+21; - beta -3.42; - Ta 42444.181; - } - kInf - { - A 43000; - beta 1.5; - Ta 40054.02261; - } - F - { - alpha 0.932; - Tsss 197; - Ts 1540; - Tss 10300; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-83 - { - type reversibleArrhenius; - reaction "OH + H2 = H + H2O"; - A 216000; - beta 1.51; - Ta 1725.945949; - } - un-named-reaction-84 - { - type reversibleArrheniusTroeFallOff; - reaction "2OH = H2O2"; - k0 - { - A 2.3e+12; - beta -0.9; - Ta -855.425106; - } - kInf - { - A 7.4e+10; - beta -0.37; - Ta 0; - } - F - { - alpha 0.7346; - Tsss 94; - Ts 1756; - Tss 5182; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-85 - { - type reversibleArrhenius; - reaction "2OH = O + H2O"; - A 35.7; - beta 2.4; - Ta -1061.733514; - } - un-named-reaction-86 - { - type reversibleArrhenius; - reaction "OH + HO2 = O2 + H2O"; - A 1.45e+10; - beta 0; - Ta -251.5956194; - } - un-named-reaction-87 - { - type reversibleArrhenius; - reaction "OH + H2O2 = HO2 + H2O"; - A 2000000000; - beta 0; - Ta 214.862659; - } - un-named-reaction-88 - { - type reversibleArrhenius; - reaction "OH + H2O2 = HO2 + H2O"; - A 1.7e+15; - beta 0; - Ta 14798.85433; - } - un-named-reaction-89 - { - type reversibleArrhenius; - reaction "OH + C = H + CO"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-90 - { - type reversibleArrhenius; - reaction "OH + CH = H + HCO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-91 - { - type reversibleArrhenius; - reaction "OH + CH2 = H + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-92 - { - type reversibleArrhenius; - reaction "OH + CH2 = CH + H2O"; - A 11300; - beta 2; - Ta 1509.573717; - } - un-named-reaction-93 - { - type reversibleArrhenius; - reaction "OH + CH2(S) = H + CH2O"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-94 - { - type reversibleArrheniusTroeFallOff; - reaction "OH + CH3 = CH3OH"; - k0 - { - A 4e+30; - beta -5.92; - Ta 1580.02049; - } - kInf - { - A 2.79e+15; - beta -1.43; - Ta 669.2443477; - } - F - { - alpha 0.412; - Tsss 195; - Ts 5900; - Tss 6394; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-95 - { - type reversibleArrhenius; - reaction "OH + CH3 = CH2 + H2O"; - A 56000; - beta 1.6; - Ta 2727.296514; - } - un-named-reaction-96 - { - type reversibleArrhenius; - reaction "OH + CH3 = CH2(S) + H2O"; - A 6.44e+14; - beta -1.34; - Ta 713.0219854; - } - un-named-reaction-97 - { - type reversibleArrhenius; - reaction "OH + CH4 = CH3 + H2O"; - A 100000; - beta 1.6; - Ta 1569.956665; - } - un-named-reaction-98 - { - type reversibleArrhenius; - reaction "OH + CO = H + CO2"; - A 47600; - beta 1.228; - Ta 35.22338672; - } - un-named-reaction-99 - { - type reversibleArrhenius; - reaction "OH + HCO = H2O + CO"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-100 - { - type reversibleArrhenius; - reaction "OH + CH2O = HCO + H2O"; - A 3430000; - beta 1.18; - Ta -224.9264838; - } - un-named-reaction-101 - { - type reversibleArrhenius; - reaction "OH + CH2OH = H2O + CH2O"; - A 5000000000; - beta 0; - Ta 0; - } - un-named-reaction-102 - { - type reversibleArrhenius; - reaction "OH + CH3O = H2O + CH2O"; - A 5000000000; - beta 0; - Ta 0; - } - un-named-reaction-103 - { - type reversibleArrhenius; - reaction "OH + CH3OH = CH2OH + H2O"; - A 1440; - beta 2; - Ta -422.6806406; - } - un-named-reaction-104 - { - type reversibleArrhenius; - reaction "OH + CH3OH = CH3O + H2O"; - A 6300; - beta 2; - Ta 754.7868583; - } - un-named-reaction-105 - { - type reversibleArrhenius; - reaction "OH + C2H = H + HCCO"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-106 - { - type reversibleArrhenius; - reaction "OH + C2H2 = H + CH2CO"; - A 2.18e-07; - beta 4.5; - Ta -503.1912388; - } - un-named-reaction-107 - { - type reversibleArrhenius; - reaction "OH + C2H2 = H + HCCOH"; - A 504; - beta 2.3; - Ta 6793.081724; - } - un-named-reaction-108 - { - type reversibleArrhenius; - reaction "OH + C2H2 = C2H + H2O"; - A 33700; - beta 2; - Ta 7044.677344; - } - un-named-reaction-109 - { - type reversibleArrhenius; - reaction "OH + C2H2 = CH3 + CO"; - A 4.83e-07; - beta 4; - Ta -1006.382478; - } - un-named-reaction-110 - { - type reversibleArrhenius; - reaction "OH + C2H3 = H2O + C2H2"; - A 5000000000; - beta 0; - Ta 0; - } - un-named-reaction-111 - { - type reversibleArrhenius; - reaction "OH + C2H4 = C2H3 + H2O"; - A 3600; - beta 2; - Ta 1257.978097; - } - un-named-reaction-112 - { - type reversibleArrhenius; - reaction "OH + C2H6 = C2H5 + H2O"; - A 3540; - beta 2.12; - Ta 437.7763778; - } - un-named-reaction-113 - { - type reversibleArrhenius; - reaction "OH + CH2CO = HCCO + H2O"; - A 7500000000; - beta 0; - Ta 1006.382478; - } - un-named-reaction-114 - { - type reversibleArrhenius; - reaction "2HO2 = O2 + H2O2"; - A 130000000; - beta 0; - Ta -820.2017193; - } - un-named-reaction-115 - { - type reversibleArrhenius; - reaction "2HO2 = O2 + H2O2"; - A 4.2e+11; - beta 0; - Ta 6038.294866; - } - un-named-reaction-116 - { - type reversibleArrhenius; - reaction "HO2 + CH2 = OH + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-117 - { - type reversibleArrhenius; - reaction "HO2 + CH3 = O2 + CH4"; - A 1000000000; - beta 0; - Ta 0; - } - un-named-reaction-118 - { - type reversibleArrhenius; - reaction "HO2 + CH3 = OH + CH3O"; - A 3.78e+10; - beta 0; - Ta 0; - } - un-named-reaction-119 - { - type reversibleArrhenius; - reaction "HO2 + CO = OH + CO2"; - A 1.5e+11; - beta 0; - Ta 11875.31324; - } - un-named-reaction-120 - { - type reversibleArrhenius; - reaction "HO2 + CH2O = HCO + H2O2"; - A 5600; - beta 2; - Ta 6038.294866; - } - un-named-reaction-121 - { - type reversibleArrhenius; - reaction "C + O2 = O + CO"; - A 5.8e+10; - beta 0; - Ta 289.8381536; - } - un-named-reaction-122 - { - type reversibleArrhenius; - reaction "C + CH2 = H + C2H"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-123 - { - type reversibleArrhenius; - reaction "C + CH3 = H + C2H2"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-124 - { - type reversibleArrhenius; - reaction "CH + O2 = O + HCO"; - A 6.71e+10; - beta 0; - Ta 0; - } - un-named-reaction-125 - { - type reversibleArrhenius; - reaction "CH + H2 = H + CH2"; - A 1.08e+11; - beta 0; - Ta 1564.924753; - } - un-named-reaction-126 - { - type reversibleArrhenius; - reaction "CH + H2O = H + CH2O"; - A 5710000000; - beta 0; - Ta -379.9093853; - } - un-named-reaction-127 - { - type reversibleArrhenius; - reaction "CH + CH2 = H + C2H2"; - A 4e+10; - beta 0; - Ta 0; - } - un-named-reaction-128 - { - type reversibleArrhenius; - reaction "CH + CH3 = H + C2H3"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-129 - { - type reversibleArrhenius; - reaction "CH + CH4 = H + C2H4"; - A 6e+10; - beta 0; - Ta 0; - } - un-named-reaction-130 - { - type reversibleArrheniusTroeFallOff; - reaction "CH + CO = HCCO"; - k0 - { - A 2.69e+22; - beta -3.74; - Ta 974.1782384; - } - kInf - { - A 5e+10; - beta 0; - Ta 0; - } - F - { - alpha 0.5757; - Tsss 237; - Ts 1652; - Tss 5069; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-131 - { - type reversibleArrhenius; - reaction "CH + CO2 = HCO + CO"; - A 1.9e+11; - beta 0; - Ta 7946.396044; - } - un-named-reaction-132 - { - type reversibleArrhenius; - reaction "CH + CH2O = H + CH2CO"; - A 9.46e+10; - beta 0; - Ta -259.143488; - } - un-named-reaction-133 - { - type reversibleArrhenius; - reaction "CH + HCCO = CO + C2H2"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-134 - { - type irreversibleArrhenius; - reaction "CH2 + O2 = OH + H + CO"; - A 5000000000; - beta 0; - Ta 754.7868583; - } - un-named-reaction-135 - { - type reversibleArrhenius; - reaction "CH2 + H2 = H + CH3"; - A 500; - beta 2; - Ta 3638.072657; - } - un-named-reaction-136 - { - type reversibleArrhenius; - reaction "2CH2 = H2 + C2H2"; - A 1.6e+12; - beta 0; - Ta 6010.116157; - } - un-named-reaction-137 - { - type reversibleArrhenius; - reaction "CH2 + CH3 = H + C2H4"; - A 4e+10; - beta 0; - Ta 0; - } - un-named-reaction-138 - { - type reversibleArrhenius; - reaction "CH2 + CH4 = 2CH3"; - A 2460; - beta 2; - Ta 4161.391545; - } - un-named-reaction-139 - { - type reversibleArrheniusTroeFallOff; - reaction "CH2 + CO = CH2CO"; - k0 - { - A 2.69e+27; - beta -5.11; - Ta 3570.14184; - } - kInf - { - A 810000000; - beta 0.5; - Ta 2269.392487; - } - F - { - alpha 0.5907; - Tsss 275; - Ts 1226; - Tss 5185; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-140 - { - type reversibleArrhenius; - reaction "CH2 + HCCO = C2H3 + CO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-141 - { - type reversibleArrhenius; - reaction "CH2(S) + N2 = CH2 + N2"; - A 1.5e+10; - beta 0; - Ta 301.9147433; - } - un-named-reaction-142 - { - type reversibleArrhenius; - reaction "CH2(S) + AR = CH2 + AR"; - A 9000000000; - beta 0; - Ta 301.9147433; - } - un-named-reaction-143 - { - type reversibleArrhenius; - reaction "CH2(S) + O2 = H + OH + CO"; - A 2.8e+10; - beta 0; - Ta 0; - } - un-named-reaction-144 - { - type reversibleArrhenius; - reaction "CH2(S) + O2 = CO + H2O"; - A 1.2e+10; - beta 0; - Ta 0; - } - un-named-reaction-145 - { - type reversibleArrhenius; - reaction "CH2(S) + H2 = CH3 + H"; - A 7e+10; - beta 0; - Ta 0; - } - un-named-reaction-146 - { - type reversibleArrheniusTroeFallOff; - reaction "CH2(S) + H2O = CH3OH"; - k0 - { - A 1.88e+32; - beta -6.36; - Ta 2536.083844; - } - kInf - { - A 4.82e+14; - beta -1.16; - Ta 576.1539685; - } - F - { - alpha 0.6027; - Tsss 208; - Ts 3922; - Tss 10180; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-147 - { - type reversibleArrhenius; - reaction "CH2(S) + H2O = CH2 + H2O"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-148 - { - type reversibleArrhenius; - reaction "CH2(S) + CH3 = H + C2H4"; - A 1.2e+10; - beta 0; - Ta -286.8190061; - } - un-named-reaction-149 - { - type reversibleArrhenius; - reaction "CH2(S) + CH4 = 2CH3"; - A 1.6e+10; - beta 0; - Ta -286.8190061; - } - un-named-reaction-150 - { - type reversibleArrhenius; - reaction "CH2(S) + CO = CH2 + CO"; - A 9000000000; - beta 0; - Ta 0; - } - un-named-reaction-151 - { - type reversibleArrhenius; - reaction "CH2(S) + CO2 = CH2 + CO2"; - A 7000000000; - beta 0; - Ta 0; - } - un-named-reaction-152 - { - type reversibleArrhenius; - reaction "CH2(S) + CO2 = CO + CH2O"; - A 1.4e+10; - beta 0; - Ta 0; - } - un-named-reaction-153 - { - type reversibleArrhenius; - reaction "CH2(S) + C2H6 = CH3 + C2H5"; - A 4e+10; - beta 0; - Ta -276.7551814; - } - un-named-reaction-154 - { - type reversibleArrhenius; - reaction "CH3 + O2 = O + CH3O"; - A 3.56e+10; - beta 0; - Ta 15337.26896; - } - un-named-reaction-155 - { - type reversibleArrhenius; - reaction "CH3 + O2 = OH + CH2O"; - A 2310000000; - beta 0; - Ta 10222.33002; - } - un-named-reaction-156 - { - type reversibleArrhenius; - reaction "CH3 + H2O2 = HO2 + CH4"; - A 24.5; - beta 2.47; - Ta 2606.530617; - } - un-named-reaction-157 - { - type reversibleArrheniusTroeFallOff; - reaction "2CH3 = C2H6"; - k0 - { - A 3.4e+35; - beta -7.03; - Ta 1389.814202; - } - kInf - { - A 6.77e+13; - beta -1.18; - Ta 329.0870702; - } - F - { - alpha 0.619; - Tsss 73.2; - Ts 1180; - Tss 9999; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-158 - { - type reversibleArrhenius; - reaction "2CH3 = H + C2H5"; - A 6840000000; - beta 0.1; - Ta 5333.827132; - } - un-named-reaction-159 - { - type reversibleArrhenius; - reaction "CH3 + HCO = CH4 + CO"; - A 2.648e+10; - beta 0; - Ta 0; - } - un-named-reaction-160 - { - type reversibleArrhenius; - reaction "CH3 + CH2O = HCO + CH4"; - A 3.32; - beta 2.81; - Ta 2948.70066; - } - un-named-reaction-161 - { - type reversibleArrhenius; - reaction "CH3 + CH3OH = CH2OH + CH4"; - A 30000; - beta 1.5; - Ta 5001.720914; - } - un-named-reaction-162 - { - type reversibleArrhenius; - reaction "CH3 + CH3OH = CH3O + CH4"; - A 10000; - beta 1.5; - Ta 5001.720914; - } - un-named-reaction-163 - { - type reversibleArrhenius; - reaction "CH3 + C2H4 = C2H3 + CH4"; - A 227; - beta 2; - Ta 4629.359397; - } - un-named-reaction-164 - { - type reversibleArrhenius; - reaction "CH3 + C2H6 = C2H5 + CH4"; - A 6140; - beta 1.74; - Ta 5258.348446; - } - un-named-reaction-165 - { - type reversibleArrhenius; - reaction "HCO + H2O = H + CO + H2O"; - A 1.5e+15; - beta -1; - Ta 8554.25106; - } - un-named-reaction-166 - { - type reversibleThirdBodyArrhenius; - reaction "HCO = H + CO"; - A 1.87e+14; - beta -1; - Ta 8554.25106; - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 0) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-167 - { - type reversibleArrhenius; - reaction "HCO + O2 = HO2 + CO"; - A 1.345e+10; - beta 0; - Ta 201.2764955; - } - un-named-reaction-168 - { - type reversibleArrhenius; - reaction "CH2OH + O2 = HO2 + CH2O"; - A 1.8e+10; - beta 0; - Ta 452.872115; - } - un-named-reaction-169 - { - type reversibleArrhenius; - reaction "CH3O + O2 = HO2 + CH2O"; - A 4.28e-16; - beta 7.6; - Ta -1776.265073; - } - un-named-reaction-170 - { - type reversibleArrhenius; - reaction "C2H + O2 = HCO + CO"; - A 1e+10; - beta 0; - Ta -379.9093853; - } - un-named-reaction-171 - { - type reversibleArrhenius; - reaction "C2H + H2 = H + C2H2"; - A 56800000; - beta 0.9; - Ta 1002.860139; - } - un-named-reaction-172 - { - type reversibleArrhenius; - reaction "C2H3 + O2 = HCO + CH2O"; - A 4.58e+13; - beta -1.39; - Ta 510.7391074; - } - un-named-reaction-173 - { - type reversibleArrheniusTroeFallOff; - reaction "C2H4 = H2 + C2H2"; - k0 - { - A 1.58e+48; - beta -9.3; - Ta 49212.10316; - } - kInf - { - A 8e+12; - beta 0.44; - Ta 43661.90379; - } - F - { - alpha 0.7345; - Tsss 180; - Ts 1035; - Tss 5417; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-174 - { - type reversibleArrhenius; - reaction "C2H5 + O2 = HO2 + C2H4"; - A 840000000; - beta 0; - Ta 1949.86605; - } - un-named-reaction-175 - { - type reversibleArrhenius; - reaction "HCCO + O2 = OH + 2CO"; - A 3200000000; - beta 0; - Ta 429.725318; - } - un-named-reaction-176 - { - type reversibleArrhenius; - reaction "2HCCO = 2CO + C2H2"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-177 - { - type irreversibleArrhenius; - reaction "O + CH3 = H + H2 + CO"; - A 3.37e+10; - beta 0; - Ta 0; - } - un-named-reaction-178 - { - type reversibleArrhenius; - reaction "O + C2H4 = H + CH2CHO"; - A 6700; - beta 1.83; - Ta 110.7020725; - } - un-named-reaction-179 - { - type reversibleArrhenius; - reaction "O + C2H5 = H + CH3CHO"; - A 1.096e+11; - beta 0; - Ta 0; - } - un-named-reaction-180 - { - type reversibleArrhenius; - reaction "OH + HO2 = O2 + H2O"; - A 5e+12; - beta 0; - Ta 8720.304169; - } - un-named-reaction-181 - { - type irreversibleArrhenius; - reaction "OH + CH3 = H2 + CH2O"; - A 8000000; - beta 0.5; - Ta -883.1006242; - } - un-named-reaction-182 - { - type reversibleArrheniusTroeFallOff; - reaction "CH + H2 = CH3"; - k0 - { - A 4.82e+19; - beta -2.8; - Ta 296.8828309; - } - kInf - { - A 1970000000; - beta 0.43; - Ta -186.1807584; - } - F - { - alpha 0.578; - Tsss 122; - Ts 2535; - Tss 9365; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-183 - { - type irreversibleArrhenius; - reaction "CH2 + O2 = 2H + CO2"; - A 5800000000; - beta 0; - Ta 754.7868583; - } - un-named-reaction-184 - { - type reversibleArrhenius; - reaction "CH2 + O2 = O + CH2O"; - A 2400000000; - beta 0; - Ta 754.7868583; - } - un-named-reaction-185 - { - type irreversibleArrhenius; - reaction "CH2 + CH2 = 2H + C2H2"; - A 2e+11; - beta 0; - Ta 5529.568524; - } - un-named-reaction-186 - { - type irreversibleArrhenius; - reaction "CH2(S) + H2O = H2 + CH2O"; - A 68200000; - beta 0.25; - Ta -470.4838083; - } - un-named-reaction-187 - { - type reversibleArrhenius; - reaction "C2H3 + O2 = O + CH2CHO"; - A 303000000; - beta 0.29; - Ta 5.535103627; - } - un-named-reaction-188 - { - type reversibleArrhenius; - reaction "C2H3 + O2 = HO2 + C2H2"; - A 1337; - beta 1.61; - Ta -193.2254357; - } - un-named-reaction-189 - { - type reversibleArrhenius; - reaction "O + CH3CHO = OH + CH2CHO"; - A 2920000000; - beta 0; - Ta 909.7697598; - } - un-named-reaction-190 - { - type irreversibleArrhenius; - reaction "O + CH3CHO = OH + CH3 + CO"; - A 2920000000; - beta 0; - Ta 909.7697598; - } - un-named-reaction-191 - { - type irreversibleArrhenius; - reaction "O2 + CH3CHO = HO2 + CH3 + CO"; - A 3.01e+10; - beta 0; - Ta 19699.937; - } - un-named-reaction-192 - { - type reversibleArrhenius; - reaction "H + CH3CHO = CH2CHO + H2"; - A 2050000; - beta 1.16; - Ta 1210.174929; - } - un-named-reaction-193 - { - type irreversibleArrhenius; - reaction "H + CH3CHO = CH3 + H2 + CO"; - A 2050000; - beta 1.16; - Ta 1210.174929; - } - un-named-reaction-194 - { - type irreversibleArrhenius; - reaction "OH + CH3CHO = CH3 + H2O + CO"; - A 23430000; - beta 0.73; - Ta -560.0518488; - } - un-named-reaction-195 - { - type irreversibleArrhenius; - reaction "HO2 + CH3CHO = CH3 + H2O2 + CO"; - A 3010000000; - beta 0; - Ta 5999.549141; - } - un-named-reaction-196 - { - type irreversibleArrhenius; - reaction "CH3 + CH3CHO = CH3 + CH4 + CO"; - A 2720; - beta 1.77; - Ta 2978.892134; - } - un-named-reaction-197 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2CO = CH2CHO"; - k0 - { - A 1.012e+36; - beta -7.63; - Ta 1939.299034; - } - kInf - { - A 486500000; - beta 0.422; - Ta -883.1006242; - } - F - { - alpha 0.465; - Tsss 201; - Ts 1773; - Tss 5333; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-198 - { - type irreversibleArrhenius; - reaction "O + CH2CHO = H + CH2 + CO2"; - A 1.5e+11; - beta 0; - Ta 0; - } - un-named-reaction-199 - { - type irreversibleArrhenius; - reaction "O2 + CH2CHO = OH + CO + CH2O"; - A 18100000; - beta 0; - Ta 0; - } - un-named-reaction-200 - { - type irreversibleArrhenius; - reaction "O2 + CH2CHO = OH + 2HCO"; - A 23500000; - beta 0; - Ta 0; - } - un-named-reaction-201 - { - type reversibleArrhenius; - reaction "H + CH2CHO = CH3 + HCO"; - A 2.2e+10; - beta 0; - Ta 0; - } - un-named-reaction-202 - { - type reversibleArrhenius; - reaction "H + CH2CHO = CH2CO + H2"; - A 1.1e+10; - beta 0; - Ta 0; - } - un-named-reaction-203 - { - type reversibleArrhenius; - reaction "OH + CH2CHO = H2O + CH2CO"; - A 1.2e+10; - beta 0; - Ta 0; - } - un-named-reaction-204 - { - type reversibleArrhenius; - reaction "OH + CH2CHO = HCO + CH2OH"; - A 3.01e+10; - beta 0; - Ta 0; - } - un-named-reaction-205 - { - type reversibleArrheniusTroeFallOff; - reaction "CH3 + C2H5 = C3H8"; - k0 - { - A 2.71e+68; - beta -16.82; - Ta 6574.193535; - } - kInf - { - A 9430000000; - beta 0; - Ta 0; - } - F - { - alpha 0.1527; - Tsss 291; - Ts 2742; - Tss 7748; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-206 - { - type reversibleArrhenius; - reaction "O + C3H8 = OH + C3H7"; - A 193; - beta 2.68; - Ta 1869.858644; - } - un-named-reaction-207 - { - type reversibleArrhenius; - reaction "H + C3H8 = C3H7 + H2"; - A 1320; - beta 2.54; - Ta 3399.56001; - } - un-named-reaction-208 - { - type reversibleArrhenius; - reaction "OH + C3H8 = C3H7 + H2O"; - A 31600; - beta 1.8; - Ta 469.9806171; - } - un-named-reaction-209 - { - type reversibleArrhenius; - reaction "C3H7 + H2O2 = HO2 + C3H8"; - A 0.378; - beta 2.72; - Ta 754.7868583; - } - un-named-reaction-210 - { - type reversibleArrhenius; - reaction "CH3 + C3H8 = C3H7 + CH4"; - A 0.000903; - beta 3.65; - Ta 3599.830123; - } - un-named-reaction-211 - { - type reversibleArrheniusTroeFallOff; - reaction "CH3 + C2H4 = C3H7"; - k0 - { - A 3e+57; - beta -14.6; - Ta 9142.98481; - } - kInf - { - A 2550; - beta 1.6; - Ta 2868.190061; - } - F - { - alpha 0.1894; - Tsss 277; - Ts 8748; - Tss 7891; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-212 - { - type reversibleArrhenius; - reaction "O + C3H7 = C2H5 + CH2O"; - A 9.64e+10; - beta 0; - Ta 0; - } - un-named-reaction-213 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C3H7 = C3H8"; - k0 - { - A 4.42e+55; - beta -13.545; - Ta 5714.742899; - } - kInf - { - A 3.613e+10; - beta 0; - Ta 0; - } - F - { - alpha 0.315; - Tsss 369; - Ts 3285; - Tss 6667; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-214 - { - type reversibleArrhenius; - reaction "H + C3H7 = CH3 + C2H5"; - A 4060; - beta 2.19; - Ta 447.8402026; - } - un-named-reaction-215 - { - type reversibleArrhenius; - reaction "OH + C3H7 = C2H5 + CH2OH"; - A 2.41e+10; - beta 0; - Ta 0; - } - un-named-reaction-216 - { - type reversibleArrhenius; - reaction "HO2 + C3H7 = O2 + C3H8"; - A 25500000; - beta 0.255; - Ta -474.5093382; - } - un-named-reaction-217 - { - type irreversibleArrhenius; - reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; - A 2.41e+10; - beta 0; - Ta 0; - } - un-named-reaction-218 - { - type reversibleArrhenius; - reaction "CH3 + C3H7 = 2C2H5"; - A 1.927e+10; - beta -0.32; - Ta 0; - } -} - -Tlow 250; -Thigh 5000; diff --git a/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/thermo.compressibleGasGRI.orig b/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/thermo.compressibleGasGRI.orig deleted file mode 100644 index 4960555c42..0000000000 --- a/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/thermo.compressibleGasGRI.orig +++ /dev/null @@ -1,1392 +0,0 @@ -species 36 ( H2 H O O2 OH H2O HO2 H2O2 C CH CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N2 AR C3H7 C3H8 CH2CHO CH3CHO ); - -OH -{ - specie - { - molWeight 17.00737; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.09288767 0.000548429716 1.26505228e-07 -8.79461556e-11 1.17412376e-14 3858.657 4.4766961 ); - lowCpCoeffs ( 3.99201543 -0.00240131752 4.61793841e-06 -3.88113333e-09 1.3641147e-12 3615.08056 -0.103925458 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - O 1; - H 1; - } -} - -CN -{ - specie - { - molWeight 26.01785; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.7459805 4.3450775e-05 2.9705984e-07 -6.8651806e-11 4.4134173e-15 51536.188 2.7867601 ); - lowCpCoeffs ( 3.6129351 -0.00095551327 2.1442977e-06 -3.1516323e-10 -4.6430356e-13 51708.34 3.9804995 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - N 1; - } -} - -C2H3 -{ - specie - { - molWeight 27.04621; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.016724 0.0103302292 -4.68082349e-06 1.01763288e-09 -8.62607041e-14 34612.8739 7.78732378 ); 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- } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - C 2; - O 1; - } -} - -H2 -{ - specie - { - molWeight 2.01594; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.3372792 -4.94024731e-05 4.99456778e-07 -1.79566394e-10 2.00255376e-14 -950.158922 -3.20502331 ); - lowCpCoeffs ( 2.34433112 0.00798052075 -1.9478151e-05 2.01572094e-08 -7.37611761e-12 -917.935173 0.683010238 ); - } - transport - { - As 6.362e-07; - Ts 72; - } - elements - { - H 2; - } -} - -NO2 -{ - specie - { - molWeight 46.0055; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 4.8847542 0.0021723956 -8.2806906e-07 1.574751e-10 -1.0510895e-14 2316.4983 -0.11741695 ); - lowCpCoeffs ( 3.9440312 -0.001585429 1.6657812e-05 -2.0475426e-08 7.8350564e-12 2896.6179 6.3119917 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - O 2; - } -} - -CH4 -{ - specie - { - molWeight 16.04303; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 0.074851495 0.0133909467 -5.73285809e-06 1.22292535e-09 -1.0181523e-13 -9468.34459 18.437318 ); - lowCpCoeffs ( 5.14987613 -0.0136709788 4.91800599e-05 -4.84743026e-08 1.66693956e-11 -10246.6476 -4.64130376 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 4; - } -} - -C -{ - specie - { - molWeight 12.01115; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.49266888 4.79889284e-05 -7.2433502e-08 3.74291029e-11 -4.87277893e-15 85451.2953 4.80150373 ); - lowCpCoeffs ( 2.55423955 -0.000321537724 7.33792245e-07 -7.32234889e-10 2.66521446e-13 85443.8832 4.53130848 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - } -} - -HO2 -{ - specie - { - molWeight 33.00677; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.0172109 0.00223982013 -6.3365815e-07 1.1424637e-10 -1.07908535e-14 111.856713 3.78510215 ); - lowCpCoeffs ( 4.30179801 -0.00474912051 2.11582891e-05 -2.42763894e-08 9.29225124e-12 294.80804 3.71666245 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - O 2; - } -} - -CH3CHO -{ - specie - { - molWeight 44.05358; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 5.4041108 0.011723059 -4.2263137e-06 6.8372451e-10 -4.0984863e-14 -22593.122 -3.4807917 ); - lowCpCoeffs ( 4.7294595 -0.0031932858 4.7534921e-05 -5.7458611e-08 2.1931112e-11 -21572.878 4.1030159 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 2; - H 4; - O 1; - } -} - -C3H7 -{ - specie - { - molWeight 43.08924; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 7.7026987 0.016044203 -5.283322e-06 7.629859e-10 -3.9392284e-14 8298.4336 -15.48018 ); - lowCpCoeffs ( 1.0515518 0.02599198 2.380054e-06 -1.9609569e-08 9.373247e-12 10631.863 21.122559 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 3; - H 7; - } -} - -CH3OH -{ - specie - { - molWeight 32.04243; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.78970791 0.0140938292 -6.36500835e-06 1.38171085e-09 -1.1706022e-13 -25374.8747 14.5023623 ); - lowCpCoeffs ( 5.71539582 -0.0152309129 6.52441155e-05 -7.10806889e-08 2.61352698e-11 -25642.7656 -1.50409823 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 4; - O 1; - } -} - -CH2O -{ - specie - { - molWeight 30.02649; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.76069008 0.00920000082 -4.42258813e-06 1.00641212e-09 -8.8385564e-14 -13995.8323 13.656323 ); - lowCpCoeffs ( 4.79372315 -0.00990833369 3.73220008e-05 -3.79285261e-08 1.31772652e-11 -14308.9567 0.6028129 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 2; - C 1; - O 1; - } -} - -CO -{ - specie - { - molWeight 28.01055; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.71518561 0.00206252743 -9.98825771e-07 2.30053008e-10 -2.03647716e-14 -14151.8724 7.81868772 ); - lowCpCoeffs ( 3.57953347 -0.00061035368 1.01681433e-06 9.07005884e-10 -9.04424499e-13 -14344.086 3.50840928 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - O 1; - } -} - -CH3O -{ - specie - { - molWeight 31.03446; - } - thermodynamics - { - Tlow 250; - Thigh 3000; - Tcommon 1000; - highCpCoeffs ( 3.770799 0.007871497 -2.656384e-06 3.944431e-10 -2.112616e-14 127.83252 2.929575 ); - lowCpCoeffs ( 2.106204 0.007216595 5.338472e-06 -7.377636e-09 2.07561e-12 978.6011 13.152177 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 3; - O 1; - } -} - -O -{ - specie - { - molWeight 15.9994; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.56942078 -8.59741137e-05 4.19484589e-08 -1.00177799e-11 1.22833691e-15 29217.5791 4.78433864 ); - lowCpCoeffs ( 3.1682671 -0.00327931884 6.64306396e-06 -6.12806624e-09 2.11265971e-12 29122.2592 2.05193346 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - O 1; - } -} - -HCNN -{ - specie - { - molWeight 41.03252; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 5.8946362 0.0039895959 -1.598238e-06 2.9249395e-10 -2.0094686e-14 53452.941 -5.1030502 ); - lowCpCoeffs ( 2.5243194 0.015960619 -1.8816354e-05 1.212554e-08 -3.2357378e-12 54261.984 11.67587 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - N 2; - H 1; - } -} - -NCO -{ - specie - { - molWeight 42.01725; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 5.1521845 0.0023051761 -8.8033153e-07 1.4789098e-10 -9.0977996e-15 14004.123 -2.544266 ); - lowCpCoeffs ( 2.8269308 0.0088051688 -8.3866134e-06 4.8016964e-09 -1.3313595e-12 14682.477 9.5504646 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - C 1; - O 1; - } -} - -CH2 -{ - specie - { - molWeight 14.02709; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.87410113 0.00365639292 -1.40894597e-06 2.60179549e-10 -1.87727567e-14 46263.604 6.17119324 ); - lowCpCoeffs ( 3.76267867 0.000968872143 2.79489841e-06 -3.85091153e-09 1.68741719e-12 46004.0401 1.56253185 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 2; - } -} - -HCNO -{ - specie - { - molWeight 43.02522; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1382; - highCpCoeffs ( 6.59860456 0.00302778626 -1.07704346e-06 1.71666528e-10 -1.01439391e-14 17966.1339 -10.3306599 ); - lowCpCoeffs ( 2.64727989 0.0127505342 -1.04794236e-05 4.41432836e-09 -7.57521466e-13 19299.0252 10.7332972 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - N 1; - C 1; - O 1; - } -} - -NH2 -{ - specie - { - molWeight 16.02264; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.8347421 0.0032073082 -9.3390804e-07 1.3702953e-10 -7.9206144e-15 22171.957 6.5204163 ); - lowCpCoeffs ( 4.2040029 -0.0021061385 7.1068348e-06 -5.6115197e-09 1.6440717e-12 21885.91 -0.14184248 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - H 2; - } -} - -H2O -{ - specie - { - molWeight 18.01534; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.03399249 0.00217691804 -1.64072518e-07 -9.7041987e-11 1.68200992e-14 -30004.2971 4.9667701 ); - lowCpCoeffs ( 4.19864056 -0.0020364341 6.52040211e-06 -5.48797062e-09 1.77197817e-12 -30293.7267 -0.849032208 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 2; - O 1; - } -} - -NH -{ - specie - { - molWeight 15.01467; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.7836928 0.001329843 -4.2478047e-07 7.8348501e-11 -5.504447e-15 42120.848 5.7407799 ); - lowCpCoeffs ( 3.4929085 0.00031179198 -1.4890484e-06 2.4816442e-09 -1.0356967e-12 41880.629 1.8483278 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - H 1; - } -} - -H -{ - specie - { - molWeight 1.00797; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.50000001 -2.30842973e-11 1.61561948e-14 -4.73515235e-18 4.98197357e-22 25473.6599 -0.446682914 ); - lowCpCoeffs ( 2.5 7.05332819e-13 -1.99591964e-15 2.30081632e-18 -9.27732332e-22 25473.6599 -0.446682853 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - } -} - -AR -{ - specie - { - molWeight 39.948; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); - lowCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - Ar 1; - } -} - -NO -{ - specie - { - molWeight 30.0061; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.2606056 0.0011911043 -4.2917048e-07 6.9457669e-11 -4.0336099e-15 9920.9746 6.3693027 ); - lowCpCoeffs ( 4.2184763 -0.004638976 1.1041022e-05 -9.3361354e-09 2.803577e-12 9844.623 2.2808464 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - O 1; - } -} - -CH -{ - specie - { - molWeight 13.01912; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.87846473 0.000970913681 1.44445655e-07 -1.30687849e-10 1.76079383e-14 71012.4364 5.48497999 ); - lowCpCoeffs ( 3.48981665 0.000323835541 -1.68899065e-06 3.16217327e-09 -1.40609067e-12 70797.2934 2.08401108 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 1; - } -} diff --git a/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/reactionsGRI.orig b/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/reactionsGRI.orig deleted file mode 100644 index 4095af4cca..0000000000 --- a/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/reactionsGRI.orig +++ /dev/null @@ -1,3559 +0,0 @@ -reactions -{ - un-named-reaction-0 - { - type reversibleThirdBodyArrhenius; - reaction "2O = O2"; - A 1.2e+11; - beta -1; - Ta 0; - coeffs -36 -( -(H2 2.4) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 15.4) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.75) -(CO2 3.6) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.83) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-1 - { - type reversibleThirdBodyArrhenius; - reaction "O + H = OH"; - A 5e+11; - beta -1; - Ta 0; - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-2 - { - type reversibleArrhenius; - reaction "O + H2 = H + OH"; - A 38.7; - beta 2.7; - Ta 3149.977155; - } - un-named-reaction-3 - { - type reversibleArrhenius; - reaction "O + HO2 = OH + O2"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-4 - { - type reversibleArrhenius; - reaction "O + H2O2 = OH + HO2"; - A 9630; - beta 2; - Ta 2012.764955; - } - un-named-reaction-5 - { - type reversibleArrhenius; - reaction "O + CH = H + CO"; - A 5.7e+10; - beta 0; - Ta 0; - } - un-named-reaction-6 - { - type reversibleArrhenius; - reaction "O + CH2 = H + HCO"; - A 8e+10; - beta 0; - Ta 0; - } - un-named-reaction-7 - { - type reversibleArrhenius; - reaction "O + CH2(S) = H2 + CO"; - A 1.5e+10; - beta 0; - Ta 0; - } - un-named-reaction-8 - { - type reversibleArrhenius; - reaction "O + CH2(S) = H + HCO"; - A 1.5e+10; - beta 0; - Ta 0; - } - un-named-reaction-9 - { - type reversibleArrhenius; - reaction "O + CH3 = H + CH2O"; - A 5.06e+10; - beta 0; - Ta 0; - } - un-named-reaction-10 - { - type reversibleArrhenius; - reaction "O + CH4 = OH + CH3"; - A 1020000; - beta 1.5; - Ta 4327.444654; - } - un-named-reaction-11 - { - type reversibleArrheniusLindemannFallOff; - reaction "O + CO = CO2"; - k0 - { - A 602000000; - beta 0; - Ta 1509.573717; - } - kInf - { - A 18000000; - beta 0; - Ta 1200.111105; - } - F - { - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 6) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 3.5) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.5) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-12 - { - type reversibleArrhenius; - reaction "O + HCO = OH + CO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-13 - { - type reversibleArrhenius; - reaction "O + HCO = H + CO2"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-14 - { - type reversibleArrhenius; - reaction "O + CH2O = OH + HCO"; - A 3.9e+10; - beta 0; - Ta 1781.296985; - } - un-named-reaction-15 - { - type reversibleArrhenius; - reaction "O + CH2OH = OH + CH2O"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-16 - { - type reversibleArrhenius; - reaction "O + CH3O = OH + CH2O"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-17 - { - type reversibleArrhenius; - reaction "O + CH3OH = OH + CH2OH"; - A 388; - beta 2.5; - Ta 1559.89284; - } - un-named-reaction-18 - { - type reversibleArrhenius; - reaction "O + CH3OH = OH + CH3O"; - A 130; - beta 2.5; - Ta 2515.956194; - } - un-named-reaction-19 - { - type reversibleArrhenius; - reaction "O + C2H = CH + CO"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-20 - { - type reversibleArrhenius; - reaction "O + C2H2 = H + HCCO"; - A 13500; - beta 2; - Ta 956.0633538; - } - un-named-reaction-21 - { - type reversibleArrhenius; - reaction "O + C2H2 = OH + C2H"; - A 4.6e+16; - beta -1.41; - Ta 14567.38636; - } - un-named-reaction-22 - { - type reversibleArrhenius; - reaction "O + C2H2 = CO + CH2"; - A 6940; - beta 2; - Ta 956.0633538; - } - un-named-reaction-23 - { - type reversibleArrhenius; - reaction "O + C2H3 = H + CH2CO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-24 - { - type reversibleArrhenius; - reaction "O + C2H4 = CH3 + HCO"; - A 12500; - beta 1.83; - Ta 110.7020725; - } - un-named-reaction-25 - { - type reversibleArrhenius; - reaction "O + C2H5 = CH3 + CH2O"; - A 2.24e+10; - beta 0; - Ta 0; - } - un-named-reaction-26 - { - type reversibleArrhenius; - reaction "O + C2H6 = OH + C2H5"; - A 89800; - beta 1.92; - Ta 2863.158149; - } - un-named-reaction-27 - { - type reversibleArrhenius; - reaction "O + HCCO = H + 2CO"; - A 1e+11; - beta 0; - Ta 0; - } - un-named-reaction-28 - { - type reversibleArrhenius; - reaction "O + CH2CO = OH + HCCO"; - A 1e+10; - beta 0; - Ta 4025.529911; - } - un-named-reaction-29 - { - type reversibleArrhenius; - reaction "O + CH2CO = CH2 + CO2"; - A 1750000000; - beta 0; - Ta 679.3081724; - } - un-named-reaction-30 - { - type reversibleArrhenius; - reaction "O2 + CO = O + CO2"; - A 2500000000; - beta 0; - Ta 24052.54122; - } - un-named-reaction-31 - { - type reversibleArrhenius; - reaction "O2 + CH2O = HO2 + HCO"; - A 1e+11; - beta 0; - Ta 20127.64955; - } - un-named-reaction-32 - { - type reversibleThirdBodyArrhenius; - reaction "H + O2 = HO2"; - A 2.8e+12; - beta -0.86; - Ta 0; - coeffs -36 -( -(H2 1) -(H 1) -(O 1) -(O2 0) -(OH 1) -(H2O 0) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 1) -(CO 0.75) -(CO2 1.5) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 1.5) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 0) -(AR 0) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-33 - { - type reversibleArrhenius; - reaction "H + 2O2 = HO2 + O2"; - A 2.08e+13; - beta -1.24; - Ta 0; - } - un-named-reaction-34 - { - type reversibleArrhenius; - reaction "H + O2 + H2O = HO2 + H2O"; - A 1.126e+13; - beta -0.76; - Ta 0; - } - un-named-reaction-35 - { - type reversibleArrhenius; - reaction "H + O2 + N2 = HO2 + N2"; - A 2.6e+13; - beta -1.24; - Ta 0; - } - un-named-reaction-36 - { - type reversibleArrhenius; - reaction "H + O2 + AR = HO2 + AR"; - A 7e+11; - beta -0.8; - Ta 0; - } - un-named-reaction-37 - { - type reversibleArrhenius; - reaction "H + O2 = O + OH"; - A 2.65e+13; - beta -0.6707; - Ta 8574.881901; - } - un-named-reaction-38 - { - type reversibleThirdBodyArrhenius; - reaction "2H = H2"; - A 1e+12; - beta -1; - Ta 0; - coeffs -36 -( -(H2 0) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 0) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1) -(CO2 0) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.63) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-39 - { - type reversibleArrhenius; - reaction "2H + H2 = 2H2"; - A 9e+10; - beta -0.6; - Ta 0; - } - un-named-reaction-40 - { - type reversibleArrhenius; - reaction "2H + H2O = H2 + H2O"; - A 6e+13; - beta -1.25; - Ta 0; - } - un-named-reaction-41 - { - type reversibleArrhenius; - reaction "2H + CO2 = H2 + CO2"; - A 5.5e+14; - beta -2; - Ta 0; - } - un-named-reaction-42 - { - type reversibleThirdBodyArrhenius; - reaction "H + OH = H2O"; - A 2.2e+16; - beta -2; - Ta 0; - coeffs -36 -( -(H2 0.73) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 3.65) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1) -(CO2 1) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.38) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-43 - { - type reversibleArrhenius; - reaction "H + HO2 = O + H2O"; - A 3970000000; - beta 0; - Ta 337.6413213; - } - un-named-reaction-44 - { - type reversibleArrhenius; - reaction "H + HO2 = O2 + H2"; - A 4.48e+10; - beta 0; - Ta 537.4082431; - } - un-named-reaction-45 - { - type reversibleArrhenius; - reaction "H + HO2 = 2OH"; - A 8.4e+10; - beta 0; - Ta 319.5264367; - } - un-named-reaction-46 - { - type reversibleArrhenius; - reaction "H + H2O2 = HO2 + H2"; - A 12100; - beta 2; - Ta 2616.594442; - } - un-named-reaction-47 - { - type reversibleArrhenius; - reaction "H + H2O2 = OH + H2O"; - A 1e+10; - beta 0; - Ta 1811.48846; - } - un-named-reaction-48 - { - type reversibleArrhenius; - reaction "H + CH = C + H2"; - A 1.65e+11; - beta 0; - Ta 0; - } - un-named-reaction-49 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2 = CH3"; - k0 - { - A 1.04e+20; - beta -2.76; - Ta 805.1059821; - } - kInf - { - A 6e+11; - beta 0; - Ta 0; - } - F - { - alpha 0.562; - Tsss 91; - Ts 5836; - Tss 8552; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-50 - { - type reversibleArrhenius; - reaction "H + CH2(S) = CH + H2"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-51 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH3 = CH4"; - k0 - { - A 2.62e+27; - beta -4.76; - Ta 1227.786623; - } - kInf - { - A 1.39e+13; - beta -0.534; - Ta 269.710504; - } - F - { - alpha 0.783; - Tsss 74; - Ts 2941; - Tss 6964; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 3) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-52 - { - type reversibleArrhenius; - reaction "H + CH4 = CH3 + H2"; - A 660000; - beta 1.62; - Ta 5454.593029; - } - un-named-reaction-53 - { - type reversibleArrheniusTroeFallOff; - reaction "H + HCO = CH2O"; - k0 - { - A 2.47e+18; - beta -2.57; - Ta 213.8562765; - } - kInf - { - A 1090000000; - beta 0.48; - Ta -130.8297221; - } - F - { - alpha 0.7824; - Tsss 271; - Ts 2755; - Tss 6570; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-54 - { - type reversibleArrhenius; - reaction "H + HCO = H2 + CO"; - A 7.34e+10; - beta 0; - Ta 0; - } - un-named-reaction-55 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2O = CH2OH"; - k0 - { - A 1.27e+26; - beta -4.82; - Ta 3285.83879; - } - kInf - { - A 540000000; - beta 0.454; - Ta 1811.48846; - } - F - { - alpha 0.7187; - Tsss 103; - Ts 1291; - Tss 4160; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-56 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2O = CH3O"; - k0 - { - A 2.2e+24; - beta -4.8; - Ta 2797.743288; - } - kInf - { - A 540000000; - beta 0.454; - Ta 1308.297221; - } - F - { - alpha 0.758; - Tsss 94; - Ts 1555; - Tss 4200; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-57 - { - type reversibleArrhenius; - reaction "H + CH2O = HCO + H2"; - A 57400; - beta 1.9; - Ta 1379.750377; - } - un-named-reaction-58 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2OH = CH3OH"; - k0 - { - A 4.36e+25; - beta -4.65; - Ta 2556.211493; - } - kInf - { - A 1055000000; - beta 0.5; - Ta 43.27444654; - } - F - { - alpha 0.6; - Tsss 100; - Ts 90000; - Tss 10000; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-59 - { - type reversibleArrhenius; - reaction "H + CH2OH = H2 + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-60 - { - type reversibleArrhenius; - reaction "H + CH2OH = OH + CH3"; - A 165000000; - beta 0.65; - Ta -142.9063118; - } - un-named-reaction-61 - { - type reversibleArrhenius; - reaction "H + CH2OH = CH2(S) + H2O"; - A 3.28e+10; - beta -0.09; - Ta 306.9466557; - } - un-named-reaction-62 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH3O = CH3OH"; - k0 - { - A 4.66e+35; - beta -7.44; - Ta 7084.932643; - } - kInf - { - A 2430000000; - beta 0.515; - Ta 25.15956194; - } - F - { - alpha 0.7; - Tsss 100; - Ts 90000; - Tss 10000; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-63 - { - type reversibleArrhenius; - reaction "H + CH3O = H + CH2OH"; - A 41500; - beta 1.63; - Ta 968.1399435; - } - un-named-reaction-64 - { - type reversibleArrhenius; - reaction "H + CH3O = H2 + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-65 - { - type reversibleArrhenius; - reaction "H + CH3O = OH + CH3"; - A 1500000000; - beta 0.5; - Ta -55.35103627; - } - un-named-reaction-66 - { - type reversibleArrhenius; - reaction "H + CH3O = CH2(S) + H2O"; - A 2.62e+11; - beta -0.23; - Ta 538.4146256; - } - un-named-reaction-67 - { - type reversibleArrhenius; - reaction "H + CH3OH = CH2OH + H2"; - A 17000; - beta 2.1; - Ta 2450.541333; - } - un-named-reaction-68 - { - type reversibleArrhenius; - reaction "H + CH3OH = CH3O + H2"; - A 4200; - beta 2.1; - Ta 2450.541333; - } - un-named-reaction-69 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H = C2H2"; - k0 - { - A 3.75e+27; - beta -4.8; - Ta 956.0633538; - } - kInf - { - A 1e+14; - beta -1; - Ta 0; - } - F - { - alpha 0.6464; - Tsss 132; - Ts 1315; - Tss 5566; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-70 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H2 = C2H3"; - k0 - { - A 3.8e+34; - beta -7.27; - Ta 3633.040744; - } - kInf - { - A 5600000000; - beta 0; - Ta 1207.658973; - } - F - { - alpha 0.7507; - Tsss 98.5; - Ts 1302; - Tss 4167; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-71 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H3 = C2H4"; - k0 - { - A 1.4e+24; - beta -3.86; - Ta 1670.594913; - } - kInf - { - A 6080000000; - beta 0.27; - Ta 140.8935469; - } - F - { - alpha 0.782; - Tsss 207.5; - Ts 2663; - Tss 6095; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-72 - { - type reversibleArrhenius; - reaction "H + C2H3 = H2 + C2H2"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-73 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H4 = C2H5"; - k0 - { - A 6e+35; - beta -7.62; - Ta 3507.242935; - } - kInf - { - A 540000000; - beta 0.454; - Ta 915.8080547; - } - F - { - alpha 0.9753; - Tsss 210; - Ts 984; - Tss 4374; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-74 - { - type reversibleArrhenius; - reaction "H + C2H4 = C2H3 + H2"; - A 1325; - beta 2.53; - Ta 6159.060763; - } - un-named-reaction-75 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C2H5 = C2H6"; - k0 - { - A 1.99e+35; - beta -7.08; - Ta 3363.833432; - } - kInf - { - A 5.21e+14; - beta -0.99; - Ta 795.0421574; - } - F - { - alpha 0.8422; - Tsss 125; - Ts 2219; - Tss 6882; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-76 - { - type reversibleArrhenius; - reaction "H + C2H5 = H2 + C2H4"; - A 2000000000; - beta 0; - Ta 0; - } - un-named-reaction-77 - { - type reversibleArrhenius; - reaction "H + C2H6 = C2H5 + H2"; - A 115000; - beta 1.9; - Ta 3789.030028; - } - un-named-reaction-78 - { - type reversibleArrhenius; - reaction "H + HCCO = CH2(S) + CO"; - A 1e+11; - beta 0; - Ta 0; - } - un-named-reaction-79 - { - type reversibleArrhenius; - reaction "H + CH2CO = HCCO + H2"; - A 5e+10; - beta 0; - Ta 4025.529911; - } - un-named-reaction-80 - { - type reversibleArrhenius; - reaction "H + CH2CO = CH3 + CO"; - A 1.13e+10; - beta 0; - Ta 1724.939567; - } - un-named-reaction-81 - { - type reversibleArrhenius; - reaction "H + HCCOH = H + CH2CO"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-82 - { - type reversibleArrheniusTroeFallOff; - reaction "H2 + CO = CH2O"; - k0 - { - A 5.07e+21; - beta -3.42; - Ta 42444.181; - } - kInf - { - A 43000; - beta 1.5; - Ta 40054.02261; - } - F - { - alpha 0.932; - Tsss 197; - Ts 1540; - Tss 10300; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-83 - { - type reversibleArrhenius; - reaction "OH + H2 = H + H2O"; - A 216000; - beta 1.51; - Ta 1725.945949; - } - un-named-reaction-84 - { - type reversibleArrheniusTroeFallOff; - reaction "2OH = H2O2"; - k0 - { - A 2.3e+12; - beta -0.9; - Ta -855.425106; - } - kInf - { - A 7.4e+10; - beta -0.37; - Ta 0; - } - F - { - alpha 0.7346; - Tsss 94; - Ts 1756; - Tss 5182; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-85 - { - type reversibleArrhenius; - reaction "2OH = O + H2O"; - A 35.7; - beta 2.4; - Ta -1061.733514; - } - un-named-reaction-86 - { - type reversibleArrhenius; - reaction "OH + HO2 = O2 + H2O"; - A 1.45e+10; - beta 0; - Ta -251.5956194; - } - un-named-reaction-87 - { - type reversibleArrhenius; - reaction "OH + H2O2 = HO2 + H2O"; - A 2000000000; - beta 0; - Ta 214.862659; - } - un-named-reaction-88 - { - type reversibleArrhenius; - reaction "OH + H2O2 = HO2 + H2O"; - A 1.7e+15; - beta 0; - Ta 14798.85433; - } - un-named-reaction-89 - { - type reversibleArrhenius; - reaction "OH + C = H + CO"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-90 - { - type reversibleArrhenius; - reaction "OH + CH = H + HCO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-91 - { - type reversibleArrhenius; - reaction "OH + CH2 = H + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-92 - { - type reversibleArrhenius; - reaction "OH + CH2 = CH + H2O"; - A 11300; - beta 2; - Ta 1509.573717; - } - un-named-reaction-93 - { - type reversibleArrhenius; - reaction "OH + CH2(S) = H + CH2O"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-94 - { - type reversibleArrheniusTroeFallOff; - reaction "OH + CH3 = CH3OH"; - k0 - { - A 4e+30; - beta -5.92; - Ta 1580.02049; - } - kInf - { - A 2.79e+15; - beta -1.43; - Ta 669.2443477; - } - F - { - alpha 0.412; - Tsss 195; - Ts 5900; - Tss 6394; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-95 - { - type reversibleArrhenius; - reaction "OH + CH3 = CH2 + H2O"; - A 56000; - beta 1.6; - Ta 2727.296514; - } - un-named-reaction-96 - { - type reversibleArrhenius; - reaction "OH + CH3 = CH2(S) + H2O"; - A 6.44e+14; - beta -1.34; - Ta 713.0219854; - } - un-named-reaction-97 - { - type reversibleArrhenius; - reaction "OH + CH4 = CH3 + H2O"; - A 100000; - beta 1.6; - Ta 1569.956665; - } - un-named-reaction-98 - { - type reversibleArrhenius; - reaction "OH + CO = H + CO2"; - A 47600; - beta 1.228; - Ta 35.22338672; - } - un-named-reaction-99 - { - type reversibleArrhenius; - reaction "OH + HCO = H2O + CO"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-100 - { - type reversibleArrhenius; - reaction "OH + CH2O = HCO + H2O"; - A 3430000; - beta 1.18; - Ta -224.9264838; - } - un-named-reaction-101 - { - type reversibleArrhenius; - reaction "OH + CH2OH = H2O + CH2O"; - A 5000000000; - beta 0; - Ta 0; - } - un-named-reaction-102 - { - type reversibleArrhenius; - reaction "OH + CH3O = H2O + CH2O"; - A 5000000000; - beta 0; - Ta 0; - } - un-named-reaction-103 - { - type reversibleArrhenius; - reaction "OH + CH3OH = CH2OH + H2O"; - A 1440; - beta 2; - Ta -422.6806406; - } - un-named-reaction-104 - { - type reversibleArrhenius; - reaction "OH + CH3OH = CH3O + H2O"; - A 6300; - beta 2; - Ta 754.7868583; - } - un-named-reaction-105 - { - type reversibleArrhenius; - reaction "OH + C2H = H + HCCO"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-106 - { - type reversibleArrhenius; - reaction "OH + C2H2 = H + CH2CO"; - A 2.18e-07; - beta 4.5; - Ta -503.1912388; - } - un-named-reaction-107 - { - type reversibleArrhenius; - reaction "OH + C2H2 = H + HCCOH"; - A 504; - beta 2.3; - Ta 6793.081724; - } - un-named-reaction-108 - { - type reversibleArrhenius; - reaction "OH + C2H2 = C2H + H2O"; - A 33700; - beta 2; - Ta 7044.677344; - } - un-named-reaction-109 - { - type reversibleArrhenius; - reaction "OH + C2H2 = CH3 + CO"; - A 4.83e-07; - beta 4; - Ta -1006.382478; - } - un-named-reaction-110 - { - type reversibleArrhenius; - reaction "OH + C2H3 = H2O + C2H2"; - A 5000000000; - beta 0; - Ta 0; - } - un-named-reaction-111 - { - type reversibleArrhenius; - reaction "OH + C2H4 = C2H3 + H2O"; - A 3600; - beta 2; - Ta 1257.978097; - } - un-named-reaction-112 - { - type reversibleArrhenius; - reaction "OH + C2H6 = C2H5 + H2O"; - A 3540; - beta 2.12; - Ta 437.7763778; - } - un-named-reaction-113 - { - type reversibleArrhenius; - reaction "OH + CH2CO = HCCO + H2O"; - A 7500000000; - beta 0; - Ta 1006.382478; - } - un-named-reaction-114 - { - type reversibleArrhenius; - reaction "2HO2 = O2 + H2O2"; - A 130000000; - beta 0; - Ta -820.2017193; - } - un-named-reaction-115 - { - type reversibleArrhenius; - reaction "2HO2 = O2 + H2O2"; - A 4.2e+11; - beta 0; - Ta 6038.294866; - } - un-named-reaction-116 - { - type reversibleArrhenius; - reaction "HO2 + CH2 = OH + CH2O"; - A 2e+10; - beta 0; - Ta 0; - } - un-named-reaction-117 - { - type reversibleArrhenius; - reaction "HO2 + CH3 = O2 + CH4"; - A 1000000000; - beta 0; - Ta 0; - } - un-named-reaction-118 - { - type reversibleArrhenius; - reaction "HO2 + CH3 = OH + CH3O"; - A 3.78e+10; - beta 0; - Ta 0; - } - un-named-reaction-119 - { - type reversibleArrhenius; - reaction "HO2 + CO = OH + CO2"; - A 1.5e+11; - beta 0; - Ta 11875.31324; - } - un-named-reaction-120 - { - type reversibleArrhenius; - reaction "HO2 + CH2O = HCO + H2O2"; - A 5600; - beta 2; - Ta 6038.294866; - } - un-named-reaction-121 - { - type reversibleArrhenius; - reaction "C + O2 = O + CO"; - A 5.8e+10; - beta 0; - Ta 289.8381536; - } - un-named-reaction-122 - { - type reversibleArrhenius; - reaction "C + CH2 = H + C2H"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-123 - { - type reversibleArrhenius; - reaction "C + CH3 = H + C2H2"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-124 - { - type reversibleArrhenius; - reaction "CH + O2 = O + HCO"; - A 6.71e+10; - beta 0; - Ta 0; - } - un-named-reaction-125 - { - type reversibleArrhenius; - reaction "CH + H2 = H + CH2"; - A 1.08e+11; - beta 0; - Ta 1564.924753; - } - un-named-reaction-126 - { - type reversibleArrhenius; - reaction "CH + H2O = H + CH2O"; - A 5710000000; - beta 0; - Ta -379.9093853; - } - un-named-reaction-127 - { - type reversibleArrhenius; - reaction "CH + CH2 = H + C2H2"; - A 4e+10; - beta 0; - Ta 0; - } - un-named-reaction-128 - { - type reversibleArrhenius; - reaction "CH + CH3 = H + C2H3"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-129 - { - type reversibleArrhenius; - reaction "CH + CH4 = H + C2H4"; - A 6e+10; - beta 0; - Ta 0; - } - un-named-reaction-130 - { - type reversibleArrheniusTroeFallOff; - reaction "CH + CO = HCCO"; - k0 - { - A 2.69e+22; - beta -3.74; - Ta 974.1782384; - } - kInf - { - A 5e+10; - beta 0; - Ta 0; - } - F - { - alpha 0.5757; - Tsss 237; - Ts 1652; - Tss 5069; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-131 - { - type reversibleArrhenius; - reaction "CH + CO2 = HCO + CO"; - A 1.9e+11; - beta 0; - Ta 7946.396044; - } - un-named-reaction-132 - { - type reversibleArrhenius; - reaction "CH + CH2O = H + CH2CO"; - A 9.46e+10; - beta 0; - Ta -259.143488; - } - un-named-reaction-133 - { - type reversibleArrhenius; - reaction "CH + HCCO = CO + C2H2"; - A 5e+10; - beta 0; - Ta 0; - } - un-named-reaction-134 - { - type irreversibleArrhenius; - reaction "CH2 + O2 = OH + H + CO"; - A 5000000000; - beta 0; - Ta 754.7868583; - } - un-named-reaction-135 - { - type reversibleArrhenius; - reaction "CH2 + H2 = H + CH3"; - A 500; - beta 2; - Ta 3638.072657; - } - un-named-reaction-136 - { - type reversibleArrhenius; - reaction "2CH2 = H2 + C2H2"; - A 1.6e+12; - beta 0; - Ta 6010.116157; - } - un-named-reaction-137 - { - type reversibleArrhenius; - reaction "CH2 + CH3 = H + C2H4"; - A 4e+10; - beta 0; - Ta 0; - } - un-named-reaction-138 - { - type reversibleArrhenius; - reaction "CH2 + CH4 = 2CH3"; - A 2460; - beta 2; - Ta 4161.391545; - } - un-named-reaction-139 - { - type reversibleArrheniusTroeFallOff; - reaction "CH2 + CO = CH2CO"; - k0 - { - A 2.69e+27; - beta -5.11; - Ta 3570.14184; - } - kInf - { - A 810000000; - beta 0.5; - Ta 2269.392487; - } - F - { - alpha 0.5907; - Tsss 275; - Ts 1226; - Tss 5185; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-140 - { - type reversibleArrhenius; - reaction "CH2 + HCCO = C2H3 + CO"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-141 - { - type reversibleArrhenius; - reaction "CH2(S) + N2 = CH2 + N2"; - A 1.5e+10; - beta 0; - Ta 301.9147433; - } - un-named-reaction-142 - { - type reversibleArrhenius; - reaction "CH2(S) + AR = CH2 + AR"; - A 9000000000; - beta 0; - Ta 301.9147433; - } - un-named-reaction-143 - { - type reversibleArrhenius; - reaction "CH2(S) + O2 = H + OH + CO"; - A 2.8e+10; - beta 0; - Ta 0; - } - un-named-reaction-144 - { - type reversibleArrhenius; - reaction "CH2(S) + O2 = CO + H2O"; - A 1.2e+10; - beta 0; - Ta 0; - } - un-named-reaction-145 - { - type reversibleArrhenius; - reaction "CH2(S) + H2 = CH3 + H"; - A 7e+10; - beta 0; - Ta 0; - } - un-named-reaction-146 - { - type reversibleArrheniusTroeFallOff; - reaction "CH2(S) + H2O = CH3OH"; - k0 - { - A 1.88e+32; - beta -6.36; - Ta 2536.083844; - } - kInf - { - A 4.82e+14; - beta -1.16; - Ta 576.1539685; - } - F - { - alpha 0.6027; - Tsss 208; - Ts 3922; - Tss 10180; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-147 - { - type reversibleArrhenius; - reaction "CH2(S) + H2O = CH2 + H2O"; - A 3e+10; - beta 0; - Ta 0; - } - un-named-reaction-148 - { - type reversibleArrhenius; - reaction "CH2(S) + CH3 = H + C2H4"; - A 1.2e+10; - beta 0; - Ta -286.8190061; - } - un-named-reaction-149 - { - type reversibleArrhenius; - reaction "CH2(S) + CH4 = 2CH3"; - A 1.6e+10; - beta 0; - Ta -286.8190061; - } - un-named-reaction-150 - { - type reversibleArrhenius; - reaction "CH2(S) + CO = CH2 + CO"; - A 9000000000; - beta 0; - Ta 0; - } - un-named-reaction-151 - { - type reversibleArrhenius; - reaction "CH2(S) + CO2 = CH2 + CO2"; - A 7000000000; - beta 0; - Ta 0; - } - un-named-reaction-152 - { - type reversibleArrhenius; - reaction "CH2(S) + CO2 = CO + CH2O"; - A 1.4e+10; - beta 0; - Ta 0; - } - un-named-reaction-153 - { - type reversibleArrhenius; - reaction "CH2(S) + C2H6 = CH3 + C2H5"; - A 4e+10; - beta 0; - Ta -276.7551814; - } - un-named-reaction-154 - { - type reversibleArrhenius; - reaction "CH3 + O2 = O + CH3O"; - A 3.56e+10; - beta 0; - Ta 15337.26896; - } - un-named-reaction-155 - { - type reversibleArrhenius; - reaction "CH3 + O2 = OH + CH2O"; - A 2310000000; - beta 0; - Ta 10222.33002; - } - un-named-reaction-156 - { - type reversibleArrhenius; - reaction "CH3 + H2O2 = HO2 + CH4"; - A 24.5; - beta 2.47; - Ta 2606.530617; - } - un-named-reaction-157 - { - type reversibleArrheniusTroeFallOff; - reaction "2CH3 = C2H6"; - k0 - { - A 3.4e+35; - beta -7.03; - Ta 1389.814202; - } - kInf - { - A 6.77e+13; - beta -1.18; - Ta 329.0870702; - } - F - { - alpha 0.619; - Tsss 73.2; - Ts 1180; - Tss 9999; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-158 - { - type reversibleArrhenius; - reaction "2CH3 = H + C2H5"; - A 6840000000; - beta 0.1; - Ta 5333.827132; - } - un-named-reaction-159 - { - type reversibleArrhenius; - reaction "CH3 + HCO = CH4 + CO"; - A 2.648e+10; - beta 0; - Ta 0; - } - un-named-reaction-160 - { - type reversibleArrhenius; - reaction "CH3 + CH2O = HCO + CH4"; - A 3.32; - beta 2.81; - Ta 2948.70066; - } - un-named-reaction-161 - { - type reversibleArrhenius; - reaction "CH3 + CH3OH = CH2OH + CH4"; - A 30000; - beta 1.5; - Ta 5001.720914; - } - un-named-reaction-162 - { - type reversibleArrhenius; - reaction "CH3 + CH3OH = CH3O + CH4"; - A 10000; - beta 1.5; - Ta 5001.720914; - } - un-named-reaction-163 - { - type reversibleArrhenius; - reaction "CH3 + C2H4 = C2H3 + CH4"; - A 227; - beta 2; - Ta 4629.359397; - } - un-named-reaction-164 - { - type reversibleArrhenius; - reaction "CH3 + C2H6 = C2H5 + CH4"; - A 6140; - beta 1.74; - Ta 5258.348446; - } - un-named-reaction-165 - { - type reversibleArrhenius; - reaction "HCO + H2O = H + CO + H2O"; - A 1.5e+15; - beta -1; - Ta 8554.25106; - } - un-named-reaction-166 - { - type reversibleThirdBodyArrhenius; - reaction "HCO = H + CO"; - A 1.87e+14; - beta -1; - Ta 8554.25106; - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 0) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 1) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - un-named-reaction-167 - { - type reversibleArrhenius; - reaction "HCO + O2 = HO2 + CO"; - A 1.345e+10; - beta 0; - Ta 201.2764955; - } - un-named-reaction-168 - { - type reversibleArrhenius; - reaction "CH2OH + O2 = HO2 + CH2O"; - A 1.8e+10; - beta 0; - Ta 452.872115; - } - un-named-reaction-169 - { - type reversibleArrhenius; - reaction "CH3O + O2 = HO2 + CH2O"; - A 4.28e-16; - beta 7.6; - Ta -1776.265073; - } - un-named-reaction-170 - { - type reversibleArrhenius; - reaction "C2H + O2 = HCO + CO"; - A 1e+10; - beta 0; - Ta -379.9093853; - } - un-named-reaction-171 - { - type reversibleArrhenius; - reaction "C2H + H2 = H + C2H2"; - A 56800000; - beta 0.9; - Ta 1002.860139; - } - un-named-reaction-172 - { - type reversibleArrhenius; - reaction "C2H3 + O2 = HCO + CH2O"; - A 4.58e+13; - beta -1.39; - Ta 510.7391074; - } - un-named-reaction-173 - { - type reversibleArrheniusTroeFallOff; - reaction "C2H4 = H2 + C2H2"; - k0 - { - A 1.58e+48; - beta -9.3; - Ta 49212.10316; - } - kInf - { - A 8e+12; - beta 0.44; - Ta 43661.90379; - } - F - { - alpha 0.7345; - Tsss 180; - Ts 1035; - Tss 5417; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-174 - { - type reversibleArrhenius; - reaction "C2H5 + O2 = HO2 + C2H4"; - A 840000000; - beta 0; - Ta 1949.86605; - } - un-named-reaction-175 - { - type reversibleArrhenius; - reaction "HCCO + O2 = OH + 2CO"; - A 3200000000; - beta 0; - Ta 429.725318; - } - un-named-reaction-176 - { - type reversibleArrhenius; - reaction "2HCCO = 2CO + C2H2"; - A 1e+10; - beta 0; - Ta 0; - } - un-named-reaction-177 - { - type irreversibleArrhenius; - reaction "O + CH3 = H + H2 + CO"; - A 3.37e+10; - beta 0; - Ta 0; - } - un-named-reaction-178 - { - type reversibleArrhenius; - reaction "O + C2H4 = H + CH2CHO"; - A 6700; - beta 1.83; - Ta 110.7020725; - } - un-named-reaction-179 - { - type reversibleArrhenius; - reaction "O + C2H5 = H + CH3CHO"; - A 1.096e+11; - beta 0; - Ta 0; - } - un-named-reaction-180 - { - type reversibleArrhenius; - reaction "OH + HO2 = O2 + H2O"; - A 5e+12; - beta 0; - Ta 8720.304169; - } - un-named-reaction-181 - { - type irreversibleArrhenius; - reaction "OH + CH3 = H2 + CH2O"; - A 8000000; - beta 0.5; - Ta -883.1006242; - } - un-named-reaction-182 - { - type reversibleArrheniusTroeFallOff; - reaction "CH + H2 = CH3"; - k0 - { - A 4.82e+19; - beta -2.8; - Ta 296.8828309; - } - kInf - { - A 1970000000; - beta 0.43; - Ta -186.1807584; - } - F - { - alpha 0.578; - Tsss 122; - Ts 2535; - Tss 9365; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-183 - { - type irreversibleArrhenius; - reaction "CH2 + O2 = 2H + CO2"; - A 5800000000; - beta 0; - Ta 754.7868583; - } - un-named-reaction-184 - { - type reversibleArrhenius; - reaction "CH2 + O2 = O + CH2O"; - A 2400000000; - beta 0; - Ta 754.7868583; - } - un-named-reaction-185 - { - type irreversibleArrhenius; - reaction "CH2 + CH2 = 2H + C2H2"; - A 2e+11; - beta 0; - Ta 5529.568524; - } - un-named-reaction-186 - { - type irreversibleArrhenius; - reaction "CH2(S) + H2O = H2 + CH2O"; - A 68200000; - beta 0.25; - Ta -470.4838083; - } - un-named-reaction-187 - { - type reversibleArrhenius; - reaction "C2H3 + O2 = O + CH2CHO"; - A 303000000; - beta 0.29; - Ta 5.535103627; - } - un-named-reaction-188 - { - type reversibleArrhenius; - reaction "C2H3 + O2 = HO2 + C2H2"; - A 1337; - beta 1.61; - Ta -193.2254357; - } - un-named-reaction-189 - { - type reversibleArrhenius; - reaction "O + CH3CHO = OH + CH2CHO"; - A 2920000000; - beta 0; - Ta 909.7697598; - } - un-named-reaction-190 - { - type irreversibleArrhenius; - reaction "O + CH3CHO = OH + CH3 + CO"; - A 2920000000; - beta 0; - Ta 909.7697598; - } - un-named-reaction-191 - { - type irreversibleArrhenius; - reaction "O2 + CH3CHO = HO2 + CH3 + CO"; - A 3.01e+10; - beta 0; - Ta 19699.937; - } - un-named-reaction-192 - { - type reversibleArrhenius; - reaction "H + CH3CHO = CH2CHO + H2"; - A 2050000; - beta 1.16; - Ta 1210.174929; - } - un-named-reaction-193 - { - type irreversibleArrhenius; - reaction "H + CH3CHO = CH3 + H2 + CO"; - A 2050000; - beta 1.16; - Ta 1210.174929; - } - un-named-reaction-194 - { - type irreversibleArrhenius; - reaction "OH + CH3CHO = CH3 + H2O + CO"; - A 23430000; - beta 0.73; - Ta -560.0518488; - } - un-named-reaction-195 - { - type irreversibleArrhenius; - reaction "HO2 + CH3CHO = CH3 + H2O2 + CO"; - A 3010000000; - beta 0; - Ta 5999.549141; - } - un-named-reaction-196 - { - type irreversibleArrhenius; - reaction "CH3 + CH3CHO = CH3 + CH4 + CO"; - A 2720; - beta 1.77; - Ta 2978.892134; - } - un-named-reaction-197 - { - type reversibleArrheniusTroeFallOff; - reaction "H + CH2CO = CH2CHO"; - k0 - { - A 1.012e+36; - beta -7.63; - Ta 1939.299034; - } - kInf - { - A 486500000; - beta 0.422; - Ta -883.1006242; - } - F - { - alpha 0.465; - Tsss 201; - Ts 1773; - Tss 5333; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-198 - { - type irreversibleArrhenius; - reaction "O + CH2CHO = H + CH2 + CO2"; - A 1.5e+11; - beta 0; - Ta 0; - } - un-named-reaction-199 - { - type irreversibleArrhenius; - reaction "O2 + CH2CHO = OH + CO + CH2O"; - A 18100000; - beta 0; - Ta 0; - } - un-named-reaction-200 - { - type irreversibleArrhenius; - reaction "O2 + CH2CHO = OH + 2HCO"; - A 23500000; - beta 0; - Ta 0; - } - un-named-reaction-201 - { - type reversibleArrhenius; - reaction "H + CH2CHO = CH3 + HCO"; - A 2.2e+10; - beta 0; - Ta 0; - } - un-named-reaction-202 - { - type reversibleArrhenius; - reaction "H + CH2CHO = CH2CO + H2"; - A 1.1e+10; - beta 0; - Ta 0; - } - un-named-reaction-203 - { - type reversibleArrhenius; - reaction "OH + CH2CHO = H2O + CH2CO"; - A 1.2e+10; - beta 0; - Ta 0; - } - un-named-reaction-204 - { - type reversibleArrhenius; - reaction "OH + CH2CHO = HCO + CH2OH"; - A 3.01e+10; - beta 0; - Ta 0; - } - un-named-reaction-205 - { - type reversibleArrheniusTroeFallOff; - reaction "CH3 + C2H5 = C3H8"; - k0 - { - A 2.71e+68; - beta -16.82; - Ta 6574.193535; - } - kInf - { - A 9430000000; - beta 0; - Ta 0; - } - F - { - alpha 0.1527; - Tsss 291; - Ts 2742; - Tss 7748; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-206 - { - type reversibleArrhenius; - reaction "O + C3H8 = OH + C3H7"; - A 193; - beta 2.68; - Ta 1869.858644; - } - un-named-reaction-207 - { - type reversibleArrhenius; - reaction "H + C3H8 = C3H7 + H2"; - A 1320; - beta 2.54; - Ta 3399.56001; - } - un-named-reaction-208 - { - type reversibleArrhenius; - reaction "OH + C3H8 = C3H7 + H2O"; - A 31600; - beta 1.8; - Ta 469.9806171; - } - un-named-reaction-209 - { - type reversibleArrhenius; - reaction "C3H7 + H2O2 = HO2 + C3H8"; - A 0.378; - beta 2.72; - Ta 754.7868583; - } - un-named-reaction-210 - { - type reversibleArrhenius; - reaction "CH3 + C3H8 = C3H7 + CH4"; - A 0.000903; - beta 3.65; - Ta 3599.830123; - } - un-named-reaction-211 - { - type reversibleArrheniusTroeFallOff; - reaction "CH3 + C2H4 = C3H7"; - k0 - { - A 3e+57; - beta -14.6; - Ta 9142.98481; - } - kInf - { - A 2550; - beta 1.6; - Ta 2868.190061; - } - F - { - alpha 0.1894; - Tsss 277; - Ts 8748; - Tss 7891; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-212 - { - type reversibleArrhenius; - reaction "O + C3H7 = C2H5 + CH2O"; - A 9.64e+10; - beta 0; - Ta 0; - } - un-named-reaction-213 - { - type reversibleArrheniusTroeFallOff; - reaction "H + C3H7 = C3H8"; - k0 - { - A 4.42e+55; - beta -13.545; - Ta 5714.742899; - } - kInf - { - A 3.613e+10; - beta 0; - Ta 0; - } - F - { - alpha 0.315; - Tsss 369; - Ts 3285; - Tss 6667; - } - thirdBodyEfficiencies - { - coeffs -36 -( -(H2 2) -(H 1) -(O 1) -(O2 1) -(OH 1) -(H2O 6) -(HO2 1) -(H2O2 1) -(C 1) -(CH 1) -(CH2 1) -(CH2(S) 1) -(CH3 1) -(CH4 2) -(CO 1.5) -(CO2 2) -(HCO 1) -(CH2O 1) -(CH2OH 1) -(CH3O 1) -(CH3OH 1) -(C2H 1) -(C2H2 1) -(C2H3 1) -(C2H4 1) -(C2H5 1) -(C2H6 3) -(HCCO 1) -(CH2CO 1) -(HCCOH 1) -(N2 1) -(AR 0.7) -(C3H7 1) -(C3H8 1) -(CH2CHO 1) -(CH3CHO 1) -) -; - } - } - un-named-reaction-214 - { - type reversibleArrhenius; - reaction "H + C3H7 = CH3 + C2H5"; - A 4060; - beta 2.19; - Ta 447.8402026; - } - un-named-reaction-215 - { - type reversibleArrhenius; - reaction "OH + C3H7 = C2H5 + CH2OH"; - A 2.41e+10; - beta 0; - Ta 0; - } - un-named-reaction-216 - { - type reversibleArrhenius; - reaction "HO2 + C3H7 = O2 + C3H8"; - A 25500000; - beta 0.255; - Ta -474.5093382; - } - un-named-reaction-217 - { - type irreversibleArrhenius; - reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; - A 2.41e+10; - beta 0; - Ta 0; - } - un-named-reaction-218 - { - type reversibleArrhenius; - reaction "CH3 + C3H7 = 2C2H5"; - A 1.927e+10; - beta -0.32; - Ta 0; - } -} -Tlow 250; -Thigh 5000; diff --git a/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/thermo.compressibleGasGRI.orig b/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/thermo.compressibleGasGRI.orig deleted file mode 100644 index 4960555c42..0000000000 --- a/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/thermo.compressibleGasGRI.orig +++ /dev/null @@ -1,1392 +0,0 @@ -species 36 ( H2 H O O2 OH H2O HO2 H2O2 C CH CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N2 AR C3H7 C3H8 CH2CHO CH3CHO ); - -OH -{ - specie - { - molWeight 17.00737; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.09288767 0.000548429716 1.26505228e-07 -8.79461556e-11 1.17412376e-14 3858.657 4.4766961 ); - lowCpCoeffs ( 3.99201543 -0.00240131752 4.61793841e-06 -3.88113333e-09 1.3641147e-12 3615.08056 -0.103925458 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - O 1; - H 1; - } -} - -CN -{ - specie - { - molWeight 26.01785; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.7459805 4.3450775e-05 2.9705984e-07 -6.8651806e-11 4.4134173e-15 51536.188 2.7867601 ); - lowCpCoeffs ( 3.6129351 -0.00095551327 2.1442977e-06 -3.1516323e-10 -4.6430356e-13 51708.34 3.9804995 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - N 1; - } -} - -C2H3 -{ - specie - { - molWeight 27.04621; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.016724 0.0103302292 -4.68082349e-06 1.01763288e-09 -8.62607041e-14 34612.8739 7.78732378 ); - lowCpCoeffs ( 3.21246645 0.00151479162 2.59209412e-05 -3.57657847e-08 1.47150873e-11 34859.8468 8.51054025 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 2; - H 3; - } -} - -N2 -{ - specie - { - molWeight 28.0134; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.92664 0.0014879768 -5.68476e-07 1.0097038e-10 -6.753351e-15 -922.7977 5.980528 ); - lowCpCoeffs ( 3.298677 0.0014082404 -3.963222e-06 5.641515e-09 -2.444854e-12 -1020.8999 3.950372 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 2; - } -} - -HOCN -{ - specie - { - molWeight 43.02522; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1368; - highCpCoeffs ( 5.89784885 0.00316789393 -1.11801064e-06 1.77243144e-10 -1.04339177e-14 -3706.53331 -6.18167825 ); - lowCpCoeffs ( 3.78604952 0.00688667922 -3.21487864e-06 5.17195767e-10 1.19360788e-14 -2826.984 5.63292162 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - N 1; - C 1; - O 1; - } -} - -N -{ - specie - { - molWeight 14.0067; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.4159429 0.00017489065 -1.1902369e-07 3.0226245e-11 -2.0360982e-15 56133.773 4.6496096 ); - lowCpCoeffs ( 2.5 0 0 0 0 56104.637 4.1939087 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - } -} - -C2H -{ - specie - { - molWeight 25.03027; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.16780652 0.00475221902 -1.83787077e-06 3.04190252e-10 -1.7723277e-14 67121.065 6.63589475 ); - lowCpCoeffs ( 2.88965733 0.0134099611 -2.84769501e-05 2.94791045e-08 -1.09331511e-11 66839.3932 6.22296438 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 2; - H 1; - } -} - -HNO -{ - specie - { - molWeight 31.01407; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.9792509 0.0034944059 -7.8549778e-07 5.7479594e-11 -1.9335916e-16 11750.582 8.6063728 ); - lowCpCoeffs ( 4.5334916 -0.0056696171 1.8473207e-05 -1.7137094e-08 5.5454573e-12 11548.297 1.7498417 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - N 1; - O 1; - } -} - -CH2CO -{ - specie - { - molWeight 42.03764; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.51129732 0.00900359745 -4.16939635e-06 9.23345882e-10 -7.94838201e-14 -7551.05311 0.632247205 ); - lowCpCoeffs ( 2.1358363 0.0181188721 -1.73947474e-05 9.34397568e-09 -2.01457615e-12 -7042.91804 12.215648 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 2; - H 2; - O 1; - } -} - -CH3 -{ - specie - { - molWeight 15.03506; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.28571772 0.00723990037 -2.98714348e-06 5.95684644e-10 -4.67154394e-14 16775.5843 8.48007179 ); - lowCpCoeffs ( 3.6735904 0.00201095175 5.73021856e-06 -6.87117425e-09 2.54385734e-12 16444.9988 1.60456433 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 3; - } -} - -C2H5 -{ - specie - { - molWeight 29.06215; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.95465642 0.0173972722 -7.98206668e-06 1.75217689e-09 -1.49641576e-13 12857.52 13.4624343 ); - lowCpCoeffs ( 4.30646568 -0.00418658892 4.97142807e-05 -5.99126606e-08 2.30509004e-11 12841.6265 4.70720924 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 2; - H 5; - } -} - -C2H4 -{ - specie - { - molWeight 28.05418; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.03611116 0.0146454151 -6.71077915e-06 1.47222923e-09 -1.25706061e-13 4939.88614 10.3053693 ); - lowCpCoeffs ( 3.95920148 -0.00757052247 5.70990292e-05 -6.91588753e-08 2.69884373e-11 5089.77593 4.09733096 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 2; - H 4; - } -} - -C3H8 -{ - specie - { - molWeight 44.09721; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 7.5341368 0.018872239 -6.2718491e-06 9.1475649e-10 -4.7838069e-14 -16467.516 -17.892349 ); - lowCpCoeffs ( 0.93355381 0.026424579 6.1059727e-06 -2.1977499e-08 9.5149253e-12 -13958.52 19.201691 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 3; - H 8; - } -} - -HCN -{ - specie - { - molWeight 27.02582; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.8022392 0.0031464228 -1.0632185e-06 1.6619757e-10 -9.799757e-15 14407.292 1.5754601 ); - lowCpCoeffs ( 2.2589886 0.01005117 -1.3351763e-05 1.0092349e-08 -3.0089028e-12 14712.633 8.9164419 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - C 1; - N 1; - } -} - -C2H6 -{ - specie - { - molWeight 30.07012; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.0718815 0.0216852677 -1.00256067e-05 2.21412001e-09 -1.9000289e-13 -11426.3932 15.1156107 ); - lowCpCoeffs ( 4.29142492 -0.0055015427 5.99438288e-05 -7.08466285e-08 2.68685771e-11 -11522.2055 2.66682316 ); 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- } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - H 1; - } -} - -AR -{ - specie - { - molWeight 39.948; - } - thermodynamics - { - Tlow 250; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); - lowCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - Ar 1; - } -} - -NO -{ - specie - { - molWeight 30.0061; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.2606056 0.0011911043 -4.2917048e-07 6.9457669e-11 -4.0336099e-15 9920.9746 6.3693027 ); - lowCpCoeffs ( 4.2184763 -0.004638976 1.1041022e-05 -9.3361354e-09 2.803577e-12 9844.623 2.2808464 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - N 1; - O 1; - } -} - -CH -{ - specie - { - molWeight 13.01912; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.87846473 0.000970913681 1.44445655e-07 -1.30687849e-10 1.76079383e-14 71012.4364 5.48497999 ); - lowCpCoeffs ( 3.48981665 0.000323835541 -1.68899065e-06 3.16217327e-09 -1.40609067e-12 70797.2934 2.08401108 ); - } - transport - { - As 1.512e-06; - Ts 120; - } - elements - { - C 1; - H 1; - } -} diff --git a/tutorials/modules/multicomponentFluid/counterFlowFlame2DLTS_GRI_TDAC/constant/thermo.compressibleGasGRI b/tutorials/modules/multicomponentFluid/counterFlowFlame2DLTS_GRI_TDAC/constant/thermo.compressibleGasGRI index 9557281ac6..27c43ea1e7 100644 --- a/tutorials/modules/multicomponentFluid/counterFlowFlame2DLTS_GRI_TDAC/constant/thermo.compressibleGasGRI +++ b/tutorials/modules/multicomponentFluid/counterFlowFlame2DLTS_GRI_TDAC/constant/thermo.compressibleGasGRI @@ -1,1397 +1,1871 @@ species -53 ( -CH4 -CH2O -CH3O -H -O2 + H2 + H + O + O2 + OH + H2O + HO2 + H2O2 + C + CH + CH2 + CH2(S) + CH3 + CH4 + CO + CO2 + HCO + CH2O + CH2OH + CH3O + CH3OH + C2H + C2H2 + C2H3 + C2H4 + C2H5 + C2H6 + HCCO + 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 +); + H2 +{ + specie + { + nMoles 1; + molWeight 2.016; 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+ lowCpCoeffs ( 2.5 7.05332819e-13 -1.99591964e-15 2.30081632e-18 -9.27732332e-22 25473.6599 -0.446682853 ); + highCpCoeffs ( 2.50000001 -2.30842973e-11 1.61561948e-14 -4.73515235e-18 4.98197357e-22 25473.6599 -0.446682914 ); + } + + transport + { + As 9.197405384793434e-07; + Ts 249.87455180848877; + muLogCoeffs<8> ( -22.789162906522098 3.689607421844961 -0.4035256245944628 0.017839975388053143 0 0 0 0 ); + muCoeffs<8> ( 2.865805000489517e-06 2.5132927420472873e-08 -5.753909842220909e-12 7.755878138635363e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -12.449623474652451 3.689607421844464 -0.40352562459439323 0.017839975388049895 0 0 0 0 ); + kappaCoeffs<8> ( 0.08864445144154266 0.0007774061961394358 -1.7797867667920332e-07 2.3990312073897248e-11 0 0 0 0 ); + } + + elements + { + H 1; + } +} + O -OH -H2O -HO2 -H2O2 -C -CH -CH2 -CH2(S) -CH3 -CO -CO2 -HCO -CH2OH -CH3OH -C2H -C2H2 -C2H3 -C2H4 -C2H5 -C2H6 -HCCO -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 -) -; +{ + specie + { + nMoles 1; + molWeight 15.999; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.1682671 -0.00327931884 6.64306396e-06 -6.12806624e-09 2.11265971e-12 29122.2592 2.05193346 ); + highCpCoeffs ( 2.56942078 -8.59741137e-05 4.19484589e-08 -1.00177799e-11 1.22833691e-15 29217.5791 4.78433864 ); + } + + transport + { + As 2.194082779770639e-06; + Ts 220.64277800149742; + muLogCoeffs<8> ( -17.412203037992043 1.9336866204104686 -0.17461004581171405 0.007880407411969687 0 0 0 0 ); + muCoeffs<8> ( 9.710133740341611e-06 5.661920703697317e-08 -1.1924423830775491e-11 1.560152294337451e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -8.148218093798105 1.3204388209126652 -0.10121462099943476 0.004998202626464783 0 0 0 0 ); + kappaCoeffs<8> ( 0.021724741263015088 0.00010714138576223305 -2.2115122356855628e-08 2.9654606410418417e-12 0 0 0 0 ); + } + + elements + { + O 1; + } +} + +O2 +{ + specie + { + nMoles 1; + molWeight 31.998; + } + + thermodynamics + { + Tlow 280.0; 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- } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.74598 4.34508e-05 2.9706e-07 -6.86518e-11 4.41342e-15 51536.2 2.78676 ); - lowCpCoeffs ( 3.61294 -0.000955513 2.1443e-06 -3.15163e-10 -4.64304e-13 51708.3 3.9805 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - N 1; - } -} -C2H3 -{ - specie - { - molWeight 27.0462; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.01672 0.0103302 -4.68082e-06 1.01763e-09 -8.62607e-14 34612.9 7.78732 ); - lowCpCoeffs ( 3.21247 0.00151479 2.59209e-05 -3.57658e-08 1.47151e-11 34859.8 8.51054 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 3; - } -} -N2 -{ - specie - { - molWeight 28.0134; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 ); - lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44485e-12 -1020.9 3.95037 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 2; - } -} -HOCN -{ - specie - { - molWeight 43.0252; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1368; - highCpCoeffs ( 5.89785 0.00316789 -1.11801e-06 1.77243e-10 -1.04339e-14 -3706.53 -6.18168 ); - lowCpCoeffs ( 3.78605 0.00688668 -3.21488e-06 5.17196e-10 1.19361e-14 -2826.98 5.63292 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - N 1; - C 1; - O 1; - } -} -N -{ - specie - { - molWeight 14.0067; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.41594 0.000174891 -1.19024e-07 3.02262e-11 -2.0361e-15 56133.8 4.64961 ); - lowCpCoeffs ( 2.5 0 0 0 0 56104.6 4.19391 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 1; - } -} -C2H -{ - specie - { - molWeight 25.0303; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.16781 0.00475222 -1.83787e-06 3.0419e-10 -1.77233e-14 67121.1 6.63589 ); - lowCpCoeffs ( 2.88966 0.01341 -2.8477e-05 2.94791e-08 -1.09332e-11 66839.4 6.22296 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 1; - } -} -HNO -{ - specie - { - molWeight 31.0141; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.97925 0.00349441 -7.85498e-07 5.74796e-11 -1.93359e-16 11750.6 8.60637 ); - lowCpCoeffs ( 4.53349 -0.00566962 1.84732e-05 -1.71371e-08 5.54546e-12 11548.3 1.74984 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - N 1; - O 1; - } -} -CH2CO -{ - specie - { - molWeight 42.0376; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.5113 0.0090036 -4.1694e-06 9.23346e-10 -7.94838e-14 -7551.05 0.632247 ); - lowCpCoeffs ( 2.13584 0.0181189 -1.73947e-05 9.34398e-09 -2.01458e-12 -7042.92 12.2156 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 2; - O 1; - } -} -CH3 -{ - specie - { - molWeight 15.0351; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.28572 0.0072399 -2.98714e-06 5.95685e-10 -4.67154e-14 16775.6 8.48007 ); - lowCpCoeffs ( 3.67359 0.00201095 5.73022e-06 -6.87117e-09 2.54386e-12 16445 1.60456 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - H 3; - } -} -C2H5 -{ - specie - { - molWeight 29.0622; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.95466 0.0173973 -7.98207e-06 1.75218e-09 -1.49642e-13 12857.5 13.4624 ); - lowCpCoeffs ( 4.30647 -0.00418659 4.97143e-05 -5.99127e-08 2.30509e-11 12841.6 4.70721 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 5; - } -} -C2H4 -{ - specie - { - molWeight 28.0542; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.03611 0.0146454 -6.71078e-06 1.47223e-09 -1.25706e-13 4939.89 10.3054 ); - lowCpCoeffs ( 3.9592 -0.00757052 5.7099e-05 -6.91589e-08 2.69884e-11 5089.78 4.09733 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 4; - } -} -C3H8 -{ - specie - { - molWeight 44.0972; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 7.53414 0.0188722 -6.27185e-06 9.14756e-10 -4.78381e-14 -16467.5 -17.8923 ); - lowCpCoeffs ( 0.933554 0.0264246 6.10597e-06 -2.19775e-08 9.51493e-12 -13958.5 19.2017 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 3; - H 8; - } -} -HCN -{ - specie - { - molWeight 27.0258; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.80224 0.00314642 -1.06322e-06 1.66198e-10 -9.79976e-15 14407.3 1.57546 ); - lowCpCoeffs ( 2.25899 0.0100512 -1.33518e-05 1.00923e-08 -3.0089e-12 14712.6 8.91644 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - C 1; - N 1; - } -} -C2H6 -{ - specie - { - molWeight 30.0701; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.07188 0.0216853 -1.00256e-05 2.21412e-09 -1.90003e-13 -11426.4 15.1156 ); - lowCpCoeffs ( 4.29142 -0.00550154 5.99438e-05 -7.08466e-08 2.68686e-11 -11522.2 2.66682 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 6; - } -} -NH3 -{ - specie - { - molWeight 17.0306; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.63445 0.00566626 -1.72787e-06 2.38672e-10 -1.25788e-14 -6544.7 6.56629 ); - lowCpCoeffs ( 4.28603 -0.00466052 2.17185e-05 -2.28089e-08 8.2638e-12 -6741.73 -0.625373 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 1; - H 3; - } -} -CO2 -{ - specie - { - molWeight 44.01; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.85746 0.00441437 -2.21481e-06 5.2349e-10 -4.72084e-14 -48759.2 2.27164 ); - lowCpCoeffs ( 2.35677 0.0089846 -7.12356e-06 2.45919e-09 -1.437e-13 -48372 9.90105 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - O 2; - } -} -C2H2 -{ - specie - { - molWeight 26.0382; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.14757 0.00596167 -2.37295e-06 4.67412e-10 -3.61235e-14 25936 -1.23028 ); - lowCpCoeffs ( 0.808681 0.0233616 -3.55172e-05 2.80152e-08 -8.50073e-12 26429 13.9397 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 2; - } -} -CH2OH -{ - specie - { - molWeight 31.0345; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.69267 0.00864577 -3.75101e-06 7.87235e-10 -6.48554e-14 -3242.51 5.81043 ); - lowCpCoeffs ( 3.86389 0.00559672 5.93272e-06 -1.04532e-08 4.36967e-12 -3193.91 5.47302 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - H 3; - O 1; - } -} -H2CN -{ - specie - { - molWeight 28.0338; - } - thermodynamics - { - Tlow 200; - Thigh 4000; - Tcommon 1000; - highCpCoeffs ( 5.2097 0.00296929 -2.85559e-07 -1.63555e-10 3.04326e-14 27677.1 -4.44448 ); - lowCpCoeffs ( 2.85166 0.00569523 1.07114e-06 -1.62261e-09 -2.35111e-13 28637.8 8.99275 ); - } - transport - { - As 1.67212e-06; 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+ highCpCoeffs ( 0.809962819041291 0.03166417185982925 -1.7912296281721356e-05 5.106028883123071e-09 -5.784964871944858e-13 10604.720953435706 21.505730767804536 ); + } + + transport + { + As 9.605237937104696e-07; + Ts 336.2025396563395; + muLogCoeffs<8> ( -27.408980382179642 5.299225733657557 -0.5887646745221929 0.024888596541158072 0 0 0 0 ); + muCoeffs<8> ( 7.390170548193073e-07 2.7692664543221844e-08 -6.6861057255552515e-12 9.02021116529207e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -30.79240763362185 8.383796200898532 -0.8024748559407872 0.027211258432688637 0 0 0 0 ); + kappaCoeffs<8> ( -0.028037050671291364 0.00014766215738076362 -8.129086566336122e-09 -8.954860233772964e-13 0 0 0 0 ); + } + + elements + { + H 7; + C 3; + } +} + +C3H8 +{ + specie + { + nMoles 1; + molWeight 44.097; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 1.535195721446516 0.02189740136297389 1.7743976715999074e-05 -3.405024402211243e-08 1.3762560173843383e-11 -14017.649261641358 16.70455074744295 ); + highCpCoeffs ( -0.2939163127477379 0.03660541641552996 -2.0606920005642597e-05 5.843952400279692e-09 -6.596425452688862e-13 -13848.0210749535 24.11452757141019 ); + } + + transport + { + As 9.716938235736117e-07; + Ts 336.2025396282551; + muLogCoeffs<8> ( -27.397418377774763 5.299225733657628 -0.5887646745222008 0.024888596541158332 0 0 0 0 ); + muCoeffs<8> ( 7.476111600656476e-07 2.8014705383943447e-08 -6.763859135872893e-12 9.125108127541276e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -30.833291436643915 8.262260877135736 -0.7647315911803698 0.024650349330741048 0 0 0 0 ); + kappaCoeffs<8> ( -0.03218648275423179 0.00015987125270527835 -6.70609180033146e-09 -1.4421138106618708e-12 0 0 0 0 ); + } + + elements + { + H 8; + C 3; + } +} + +CH2CHO +{ + specie + { + nMoles 1; + molWeight 43.045; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.7461470362891762 0.008177655786763466 8.572658653469368e-06 -1.424667284206378e-08 5.449081686082029e-12 1488.5602586638781 8.161817020960104 ); + highCpCoeffs ( 2.623229745111213 0.015720836608384307 -8.877470774318186e-06 2.515712713360655e-09 -2.8343797199772817e-13 1612.5044910537786 12.946206821939729 ); + } + + transport + { + As 1.4696598446550452e-06; + Ts 487.1201191385112; + muLogCoeffs<8> ( -24.332931051229856 3.7349041769282203 -0.3228126097847137 0.010806897840178943 0 0 0 0 ); + muCoeffs<8> ( -1.3612482644199815e-06 4.0337150143905624e-08 -8.842580678626666e-12 1.0996835956391078e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -17.535657146394975 2.7868939404151516 -0.02550807596942551 -0.008681202072614028 0 0 0 0 ); + kappaCoeffs<8> ( -0.021964364023491872 0.0001232676385886693 -5.717501595219051e-09 -1.0005686863939675e-12 0 0 0 0 ); + } + + elements + { + O 1; + H 3; + C 2; + } +} + +CH3CHO +{ + specie + { + nMoles 1; + molWeight 44.053; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 4.7294595 -0.0031932858 4.7534921e-05 -5.7458611e-08 2.1931112e-11 -21572.878 4.1030159 ); + highCpCoeffs ( 5.4041108 0.011723059 -4.2263137e-06 6.8372451e-10 -4.0984863e-14 -22593.122 -3.4807917 ); + } + + transport + { + As 1.4867680391937252e-06; + Ts 487.12011873469953; + muLogCoeffs<8> ( -24.321357364080576 3.734904176945481 -0.32281260978713483 0.010806897840291284 0 0 0 0 ); + muCoeffs<8> ( -1.3770944485273245e-06 4.08067117398454e-08 -8.945516465635452e-12 1.112484925985039e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -20.83645531064176 3.888710181135867 -0.13807801570079425 -0.005075548334367394 0 0 0 0 ); + kappaCoeffs<8> ( -0.028917080185372437 0.0001418619834105029 -3.532964745456071e-09 -1.862556916187603e-12 0 0 0 0 ); + } + + elements + { + O 1; + H 4; + C 2; } } diff --git a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI index 9557281ac6..27c43ea1e7 100644 --- a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI +++ b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI @@ -1,1397 +1,1871 @@ species -53 ( -CH4 -CH2O -CH3O -H -O2 + H2 + H + O + O2 + OH + H2O + HO2 + H2O2 + C + CH + CH2 + CH2(S) + CH3 + CH4 + CO + CO2 + HCO + CH2O + CH2OH + CH3O + CH3OH + C2H + C2H2 + C2H3 + C2H4 + C2H5 + C2H6 + HCCO + 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 +); + H2 +{ + specie + { + nMoles 1; + molWeight 2.016; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 2.34433112 0.00798052075 -1.9478151e-05 2.01572094e-08 -7.37611761e-12 -917.935173 0.683010238 ); + highCpCoeffs ( 3.3372792 -4.94024731e-05 4.99456778e-07 -1.79566394e-10 2.00255376e-14 -950.158922 -3.20502331 ); + } + + transport + { + As 7.663178155314353e-07; + Ts 211.2987591943258; + muLogCoeffs<8> ( -15.822129090865328 0.8615261550537259 -0.029363571009093693 0.0013231240770514123 0 0 0 0 ); + muCoeffs<8> ( 3.79096736670232e-06 1.922054049772904e-08 -3.844339229783185e-12 4.895885302870407e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -2.448149539359348 -0.39799495020222325 0.10630211255598072 -0.0021742508231384614 0 0 0 0 ); + kappaCoeffs<8> ( 0.0940064109008091 0.00033542190173205174 1.3548153501147763e-09 -2.027706895100426e-12 0 0 0 0 ); + } + + elements + { + H 2; + } +} + +H +{ + specie + { + nMoles 1; + molWeight 1.008; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 2.5 7.05332819e-13 -1.99591964e-15 2.30081632e-18 -9.27732332e-22 25473.6599 -0.446682853 ); + highCpCoeffs ( 2.50000001 -2.30842973e-11 1.61561948e-14 -4.73515235e-18 4.98197357e-22 25473.6599 -0.446682914 ); + } + + transport + { + As 9.197405384793434e-07; + Ts 249.87455180848877; + muLogCoeffs<8> ( -22.789162906522098 3.689607421844961 -0.4035256245944628 0.017839975388053143 0 0 0 0 ); + muCoeffs<8> ( 2.865805000489517e-06 2.5132927420472873e-08 -5.753909842220909e-12 7.755878138635363e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -12.449623474652451 3.689607421844464 -0.40352562459439323 0.017839975388049895 0 0 0 0 ); + kappaCoeffs<8> ( 0.08864445144154266 0.0007774061961394358 -1.7797867667920332e-07 2.3990312073897248e-11 0 0 0 0 ); + } + + elements + { + H 1; + } +} + O -OH -H2O -HO2 -H2O2 -C -CH -CH2 -CH2(S) -CH3 -CO -CO2 -HCO -CH2OH -CH3OH -C2H -C2H2 -C2H3 -C2H4 -C2H5 -C2H6 -HCCO -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 -) -; +{ + specie + { + nMoles 1; + molWeight 15.999; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.1682671 -0.00327931884 6.64306396e-06 -6.12806624e-09 2.11265971e-12 29122.2592 2.05193346 ); + highCpCoeffs ( 2.56942078 -8.59741137e-05 4.19484589e-08 -1.00177799e-11 1.22833691e-15 29217.5791 4.78433864 ); + } + + transport + { + As 2.194082779770639e-06; + Ts 220.64277800149742; + muLogCoeffs<8> ( -17.412203037992043 1.9336866204104686 -0.17461004581171405 0.007880407411969687 0 0 0 0 ); + muCoeffs<8> ( 9.710133740341611e-06 5.661920703697317e-08 -1.1924423830775491e-11 1.560152294337451e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -8.148218093798105 1.3204388209126652 -0.10121462099943476 0.004998202626464783 0 0 0 0 ); + kappaCoeffs<8> ( 0.021724741263015088 0.00010714138576223305 -2.2115122356855628e-08 2.9654606410418417e-12 0 0 0 0 ); + } + + elements + { + O 1; + } +} + +O2 +{ + specie + { + nMoles 1; + molWeight 31.998; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.78245636 -0.00299673416 9.84730201e-06 -9.68129509e-09 3.24372837e-12 -1063.94356 3.65767573 ); + highCpCoeffs ( 3.28253784 0.00148308754 -7.57966669e-07 2.09470555e-10 -2.16717794e-14 -1088.45772 5.45323129 ); + } + + transport + { + As 1.8881732673440348e-06; + Ts 230.91484889294554; + muLogCoeffs<8> ( -19.536662783184784 2.7136345825193318 -0.2776107027000222 0.01241702523955422 0 0 0 0 ); + muCoeffs<8> ( 7.379218882404887e-06 4.996837368988732e-08 -1.0949306713412201e-11 1.4559080179376586e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -13.048279597077956 2.7195724062798936 -0.24680360036351023 0.01039202498940327 0 0 0 0 ); + kappaCoeffs<8> ( 0.002627431809224828 8.474195930668298e-05 -1.628134820137921e-08 2.324689268267485e-12 0 0 0 0 ); + } + + elements + { + O 2; + } +} OH { specie { - molWeight 17.0074; + nMoles 1; + molWeight 17.007; } + thermodynamics { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.09289 0.00054843 1.26505e-07 -8.79462e-11 1.17412e-14 3858.66 4.4767 ); - lowCpCoeffs ( 3.99202 -0.00240132 4.61794e-06 -3.88113e-09 1.36411e-12 3615.08 -0.103925 ); + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.99201543 -0.00240131752 4.61793841e-06 -3.88113333e-09 1.3641147e-12 3615.08056 -0.103925458 ); + highCpCoeffs ( 3.09288767 0.000548429716 1.26505228e-07 -8.79461556e-11 1.17412376e-14 3858.657 4.4766961 ); } + transport { - As 1.67212e-06; - Ts 170.672; + As 2.2621450334983198e-06; + Ts 220.64277788272526; + muLogCoeffs<8> ( -17.3816536361212 1.933686620406638 -0.17461004581117154 0.007880407411944155 0 0 0 0 ); + muCoeffs<8> ( 1.0011350081757086e-05 5.8375581444733155e-08 -1.2294329273463162e-11 1.608549502729791e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( 0.9616249560416891 -2.528631713282512 0.4355314539648452 -0.018827575395067984 0 0 0 0 ); + kappaCoeffs<8> ( 0.02680628017123046 0.00011898550998880208 3.5568393138851174e-11 -1.0551036462441007e-12 0 0 0 0 ); } + elements { - O 1; - H 1; - } -} -CN -{ - specie - { - molWeight 26.0179; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.74598 4.34508e-05 2.9706e-07 -6.86518e-11 4.41342e-15 51536.2 2.78676 ); - lowCpCoeffs ( 3.61294 -0.000955513 2.1443e-06 -3.15163e-10 -4.64304e-13 51708.3 3.9805 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - N 1; - } -} -C2H3 -{ - specie - { - molWeight 27.0462; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.01672 0.0103302 -4.68082e-06 1.01763e-09 -8.62607e-14 34612.9 7.78732 ); - lowCpCoeffs ( 3.21247 0.00151479 2.59209e-05 -3.57658e-08 1.47151e-11 34859.8 8.51054 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 3; - } -} -N2 -{ - specie - { - molWeight 28.0134; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 ); - lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44485e-12 -1020.9 3.95037 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 2; - } -} -HOCN -{ - specie - { - molWeight 43.0252; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1368; - highCpCoeffs ( 5.89785 0.00316789 -1.11801e-06 1.77243e-10 -1.04339e-14 -3706.53 -6.18168 ); - lowCpCoeffs ( 3.78605 0.00688668 -3.21488e-06 5.17196e-10 1.19361e-14 -2826.98 5.63292 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - N 1; - C 1; - O 1; - } -} -N -{ - specie - { - molWeight 14.0067; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.41594 0.000174891 -1.19024e-07 3.02262e-11 -2.0361e-15 56133.8 4.64961 ); - lowCpCoeffs ( 2.5 0 0 0 0 56104.6 4.19391 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 1; - } -} -C2H -{ - specie - { - molWeight 25.0303; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.16781 0.00475222 -1.83787e-06 3.0419e-10 -1.77233e-14 67121.1 6.63589 ); - lowCpCoeffs ( 2.88966 0.01341 -2.8477e-05 2.94791e-08 -1.09332e-11 66839.4 6.22296 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 1; - } -} -HNO -{ - specie - { - molWeight 31.0141; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.97925 0.00349441 -7.85498e-07 5.74796e-11 -1.93359e-16 11750.6 8.60637 ); - lowCpCoeffs ( 4.53349 -0.00566962 1.84732e-05 -1.71371e-08 5.54546e-12 11548.3 1.74984 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - N 1; - O 1; - } -} -CH2CO -{ - specie - { - molWeight 42.0376; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.5113 0.0090036 -4.1694e-06 9.23346e-10 -7.94838e-14 -7551.05 0.632247 ); - lowCpCoeffs ( 2.13584 0.0181189 -1.73947e-05 9.34398e-09 -2.01458e-12 -7042.92 12.2156 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 2; - O 1; - } -} -CH3 -{ - specie - { - molWeight 15.0351; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.28572 0.0072399 -2.98714e-06 5.95685e-10 -4.67154e-14 16775.6 8.48007 ); - lowCpCoeffs ( 3.67359 0.00201095 5.73022e-06 -6.87117e-09 2.54386e-12 16445 1.60456 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - H 3; - } -} -C2H5 -{ - specie - { - molWeight 29.0622; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.95466 0.0173973 -7.98207e-06 1.75218e-09 -1.49642e-13 12857.5 13.4624 ); - lowCpCoeffs ( 4.30647 -0.00418659 4.97143e-05 -5.99127e-08 2.30509e-11 12841.6 4.70721 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 5; - } -} -C2H4 -{ - specie - { - molWeight 28.0542; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.03611 0.0146454 -6.71078e-06 1.47223e-09 -1.25706e-13 4939.89 10.3054 ); - lowCpCoeffs ( 3.9592 -0.00757052 5.7099e-05 -6.91589e-08 2.69884e-11 5089.78 4.09733 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 4; - } -} -C3H8 -{ - specie - { - molWeight 44.0972; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 7.53414 0.0188722 -6.27185e-06 9.14756e-10 -4.78381e-14 -16467.5 -17.8923 ); - lowCpCoeffs ( 0.933554 0.0264246 6.10597e-06 -2.19775e-08 9.51493e-12 -13958.5 19.2017 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 3; - H 8; - } -} -HCN -{ - specie - { - molWeight 27.0258; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.80224 0.00314642 -1.06322e-06 1.66198e-10 -9.79976e-15 14407.3 1.57546 ); - lowCpCoeffs ( 2.25899 0.0100512 -1.33518e-05 1.00923e-08 -3.0089e-12 14712.6 8.91644 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - C 1; - N 1; - } -} -C2H6 -{ - specie - { - molWeight 30.0701; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.07188 0.0216853 -1.00256e-05 2.21412e-09 -1.90003e-13 -11426.4 15.1156 ); - lowCpCoeffs ( 4.29142 -0.00550154 5.99438e-05 -7.08466e-08 2.68686e-11 -11522.2 2.66682 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 6; - } -} -NH3 -{ - specie - { - molWeight 17.0306; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.63445 0.00566626 -1.72787e-06 2.38672e-10 -1.25788e-14 -6544.7 6.56629 ); - lowCpCoeffs ( 4.28603 -0.00466052 2.17185e-05 -2.28089e-08 8.2638e-12 -6741.73 -0.625373 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 1; - H 3; - } -} -CO2 -{ - specie - { - molWeight 44.01; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.85746 0.00441437 -2.21481e-06 5.2349e-10 -4.72084e-14 -48759.2 2.27164 ); - lowCpCoeffs ( 2.35677 0.0089846 -7.12356e-06 2.45919e-09 -1.437e-13 -48372 9.90105 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - O 2; - } -} -C2H2 -{ - specie - { - molWeight 26.0382; - } - thermodynamics - { - Tlow 200; 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+ } + + transport + { + As 1.4867680391937252e-06; + Ts 487.12011873469953; + muLogCoeffs<8> ( -24.321357364080576 3.734904176945481 -0.32281260978713483 0.010806897840291284 0 0 0 0 ); + muCoeffs<8> ( -1.3770944485273245e-06 4.08067117398454e-08 -8.945516465635452e-12 1.112484925985039e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -20.83645531064176 3.888710181135867 -0.13807801570079425 -0.005075548334367394 0 0 0 0 ); + kappaCoeffs<8> ( -0.028917080185372437 0.0001418619834105029 -3.532964745456071e-09 -1.862556916187603e-12 0 0 0 0 ); + } + + elements + { + O 1; + H 4; + C 2; } } diff --git a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI index 9557281ac6..27c43ea1e7 100644 --- a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI +++ b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI @@ -1,1397 +1,1871 @@ species -53 ( -CH4 -CH2O -CH3O -H -O2 + H2 + H + O + O2 + OH + H2O + HO2 + H2O2 + C + CH + CH2 + CH2(S) + CH3 + CH4 + CO + CO2 + HCO + CH2O + CH2OH + CH3O + CH3OH + C2H + C2H2 + C2H3 + C2H4 + C2H5 + C2H6 + HCCO + 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 +); + H2 +{ + specie + { + nMoles 1; + molWeight 2.016; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 2.34433112 0.00798052075 -1.9478151e-05 2.01572094e-08 -7.37611761e-12 -917.935173 0.683010238 ); + highCpCoeffs ( 3.3372792 -4.94024731e-05 4.99456778e-07 -1.79566394e-10 2.00255376e-14 -950.158922 -3.20502331 ); + } + + transport + { + As 7.663178155314353e-07; + Ts 211.2987591943258; + muLogCoeffs<8> ( -15.822129090865328 0.8615261550537259 -0.029363571009093693 0.0013231240770514123 0 0 0 0 ); + muCoeffs<8> ( 3.79096736670232e-06 1.922054049772904e-08 -3.844339229783185e-12 4.895885302870407e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -2.448149539359348 -0.39799495020222325 0.10630211255598072 -0.0021742508231384614 0 0 0 0 ); + kappaCoeffs<8> ( 0.0940064109008091 0.00033542190173205174 1.3548153501147763e-09 -2.027706895100426e-12 0 0 0 0 ); + } + + elements + { + H 2; + } +} + +H +{ + specie + { + nMoles 1; + molWeight 1.008; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 2.5 7.05332819e-13 -1.99591964e-15 2.30081632e-18 -9.27732332e-22 25473.6599 -0.446682853 ); + highCpCoeffs ( 2.50000001 -2.30842973e-11 1.61561948e-14 -4.73515235e-18 4.98197357e-22 25473.6599 -0.446682914 ); + } + + transport + { + As 9.197405384793434e-07; + Ts 249.87455180848877; + muLogCoeffs<8> ( -22.789162906522098 3.689607421844961 -0.4035256245944628 0.017839975388053143 0 0 0 0 ); + muCoeffs<8> ( 2.865805000489517e-06 2.5132927420472873e-08 -5.753909842220909e-12 7.755878138635363e-16 0 0 0 0 ); + kappaLogCoeffs<8> ( -12.449623474652451 3.689607421844464 -0.40352562459439323 0.017839975388049895 0 0 0 0 ); + kappaCoeffs<8> ( 0.08864445144154266 0.0007774061961394358 -1.7797867667920332e-07 2.3990312073897248e-11 0 0 0 0 ); + } + + elements + { + H 1; + } +} + O -OH -H2O -HO2 -H2O2 -C -CH -CH2 -CH2(S) -CH3 -CO -CO2 -HCO -CH2OH -CH3OH -C2H -C2H2 -C2H3 -C2H4 -C2H5 -C2H6 -HCCO -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 -) -; +{ + specie + { + nMoles 1; + molWeight 15.999; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.1682671 -0.00327931884 6.64306396e-06 -6.12806624e-09 2.11265971e-12 29122.2592 2.05193346 ); + highCpCoeffs ( 2.56942078 -8.59741137e-05 4.19484589e-08 -1.00177799e-11 1.22833691e-15 29217.5791 4.78433864 ); + } + + transport + { + As 2.194082779770639e-06; + Ts 220.64277800149742; + muLogCoeffs<8> ( -17.412203037992043 1.9336866204104686 -0.17461004581171405 0.007880407411969687 0 0 0 0 ); + muCoeffs<8> ( 9.710133740341611e-06 5.661920703697317e-08 -1.1924423830775491e-11 1.560152294337451e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -8.148218093798105 1.3204388209126652 -0.10121462099943476 0.004998202626464783 0 0 0 0 ); + kappaCoeffs<8> ( 0.021724741263015088 0.00010714138576223305 -2.2115122356855628e-08 2.9654606410418417e-12 0 0 0 0 ); + } + + elements + { + O 1; + } +} + +O2 +{ + specie + { + nMoles 1; + molWeight 31.998; + } + + thermodynamics + { + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.78245636 -0.00299673416 9.84730201e-06 -9.68129509e-09 3.24372837e-12 -1063.94356 3.65767573 ); + highCpCoeffs ( 3.28253784 0.00148308754 -7.57966669e-07 2.09470555e-10 -2.16717794e-14 -1088.45772 5.45323129 ); + } + + transport + { + As 1.8881732673440348e-06; + Ts 230.91484889294554; + muLogCoeffs<8> ( -19.536662783184784 2.7136345825193318 -0.2776107027000222 0.01241702523955422 0 0 0 0 ); + muCoeffs<8> ( 7.379218882404887e-06 4.996837368988732e-08 -1.0949306713412201e-11 1.4559080179376586e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -13.048279597077956 2.7195724062798936 -0.24680360036351023 0.01039202498940327 0 0 0 0 ); + kappaCoeffs<8> ( 0.002627431809224828 8.474195930668298e-05 -1.628134820137921e-08 2.324689268267485e-12 0 0 0 0 ); + } + + elements + { + O 2; + } +} OH { specie { - molWeight 17.0074; + nMoles 1; + molWeight 17.007; } + thermodynamics { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.09289 0.00054843 1.26505e-07 -8.79462e-11 1.17412e-14 3858.66 4.4767 ); - lowCpCoeffs ( 3.99202 -0.00240132 4.61794e-06 -3.88113e-09 1.36411e-12 3615.08 -0.103925 ); + Tlow 280.0; + Thigh 3000.0; + Tcommon 1000.0; + lowCpCoeffs ( 3.99201543 -0.00240131752 4.61793841e-06 -3.88113333e-09 1.3641147e-12 3615.08056 -0.103925458 ); + highCpCoeffs ( 3.09288767 0.000548429716 1.26505228e-07 -8.79461556e-11 1.17412376e-14 3858.657 4.4766961 ); } + transport { - As 1.67212e-06; - Ts 170.672; + As 2.2621450334983198e-06; + Ts 220.64277788272526; + muLogCoeffs<8> ( -17.3816536361212 1.933686620406638 -0.17461004581117154 0.007880407411944155 0 0 0 0 ); + muCoeffs<8> ( 1.0011350081757086e-05 5.8375581444733155e-08 -1.2294329273463162e-11 1.608549502729791e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( 0.9616249560416891 -2.528631713282512 0.4355314539648452 -0.018827575395067984 0 0 0 0 ); + kappaCoeffs<8> ( 0.02680628017123046 0.00011898550998880208 3.5568393138851174e-11 -1.0551036462441007e-12 0 0 0 0 ); } + elements { - O 1; - H 1; - } -} -CN -{ - specie - { - molWeight 26.0179; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.74598 4.34508e-05 2.9706e-07 -6.86518e-11 4.41342e-15 51536.2 2.78676 ); - lowCpCoeffs ( 3.61294 -0.000955513 2.1443e-06 -3.15163e-10 -4.64304e-13 51708.3 3.9805 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - N 1; - } -} -C2H3 -{ - specie - { - molWeight 27.0462; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.01672 0.0103302 -4.68082e-06 1.01763e-09 -8.62607e-14 34612.9 7.78732 ); - lowCpCoeffs ( 3.21247 0.00151479 2.59209e-05 -3.57658e-08 1.47151e-11 34859.8 8.51054 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 3; - } -} -N2 -{ - specie - { - molWeight 28.0134; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 ); - lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44485e-12 -1020.9 3.95037 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 2; - } -} -HOCN -{ - specie - { - molWeight 43.0252; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1368; - highCpCoeffs ( 5.89785 0.00316789 -1.11801e-06 1.77243e-10 -1.04339e-14 -3706.53 -6.18168 ); - lowCpCoeffs ( 3.78605 0.00688668 -3.21488e-06 5.17196e-10 1.19361e-14 -2826.98 5.63292 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - N 1; - C 1; - O 1; - } -} -N -{ - specie - { - molWeight 14.0067; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.41594 0.000174891 -1.19024e-07 3.02262e-11 -2.0361e-15 56133.8 4.64961 ); - lowCpCoeffs ( 2.5 0 0 0 0 56104.6 4.19391 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - N 1; - } -} -C2H -{ - specie - { - molWeight 25.0303; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 3.16781 0.00475222 -1.83787e-06 3.0419e-10 -1.77233e-14 67121.1 6.63589 ); - lowCpCoeffs ( 2.88966 0.01341 -2.8477e-05 2.94791e-08 -1.09332e-11 66839.4 6.22296 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 1; - } -} -HNO -{ - specie - { - molWeight 31.0141; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 2.97925 0.00349441 -7.85498e-07 5.74796e-11 -1.93359e-16 11750.6 8.60637 ); - lowCpCoeffs ( 4.53349 -0.00566962 1.84732e-05 -1.71371e-08 5.54546e-12 11548.3 1.74984 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - N 1; - O 1; - } -} -CH2CO -{ - specie - { - molWeight 42.0376; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 4.5113 0.0090036 -4.1694e-06 9.23346e-10 -7.94838e-14 -7551.05 0.632247 ); - lowCpCoeffs ( 2.13584 0.0181189 -1.73947e-05 9.34398e-09 -2.01458e-12 -7042.92 12.2156 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 2; - O 1; - } -} -CH3 -{ - specie - { - molWeight 15.0351; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.28572 0.0072399 -2.98714e-06 5.95685e-10 -4.67154e-14 16775.6 8.48007 ); - lowCpCoeffs ( 3.67359 0.00201095 5.73022e-06 -6.87117e-09 2.54386e-12 16445 1.60456 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 1; - H 3; - } -} -C2H5 -{ - specie - { - molWeight 29.0622; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.95466 0.0173973 -7.98207e-06 1.75218e-09 -1.49642e-13 12857.5 13.4624 ); - lowCpCoeffs ( 4.30647 -0.00418659 4.97143e-05 -5.99127e-08 2.30509e-11 12841.6 4.70721 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 5; - } -} -C2H4 -{ - specie - { - molWeight 28.0542; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 2.03611 0.0146454 -6.71078e-06 1.47223e-09 -1.25706e-13 4939.89 10.3054 ); - lowCpCoeffs ( 3.9592 -0.00757052 5.7099e-05 -6.91589e-08 2.69884e-11 5089.78 4.09733 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 2; - H 4; - } -} -C3H8 -{ - specie - { - molWeight 44.0972; - } - thermodynamics - { - Tlow 200; - Thigh 5000; - Tcommon 1000; - highCpCoeffs ( 7.53414 0.0188722 -6.27185e-06 9.14756e-10 -4.78381e-14 -16467.5 -17.8923 ); - lowCpCoeffs ( 0.933554 0.0264246 6.10597e-06 -2.19775e-08 9.51493e-12 -13958.5 19.2017 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - C 3; - H 8; - } -} -HCN -{ - specie - { - molWeight 27.0258; - } - thermodynamics - { - Tlow 200; - Thigh 6000; - Tcommon 1000; - highCpCoeffs ( 3.80224 0.00314642 -1.06322e-06 1.66198e-10 -9.79976e-15 14407.3 1.57546 ); - lowCpCoeffs ( 2.25899 0.0100512 -1.33518e-05 1.00923e-08 -3.0089e-12 14712.6 8.91644 ); - } - transport - { - As 1.67212e-06; - Ts 170.672; - } - elements - { - H 1; - C 1; - N 1; - } -} -C2H6 -{ - specie - { - molWeight 30.0701; - } - thermodynamics - { - Tlow 200; - Thigh 3500; - Tcommon 1000; - highCpCoeffs ( 1.07188 0.0216853 -1.00256e-05 2.21412e-09 -1.90003e-13 -11426.4 15.1156 ); 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+ } + + transport + { + As 1.4867680391937252e-06; + Ts 487.12011873469953; + muLogCoeffs<8> ( -24.321357364080576 3.734904176945481 -0.32281260978713483 0.010806897840291284 0 0 0 0 ); + muCoeffs<8> ( -1.3770944485273245e-06 4.08067117398454e-08 -8.945516465635452e-12 1.112484925985039e-15 0 0 0 0 ); + kappaLogCoeffs<8> ( -20.83645531064176 3.888710181135867 -0.13807801570079425 -0.005075548334367394 0 0 0 0 ); + kappaCoeffs<8> ( -0.028917080185372437 0.0001418619834105029 -3.532964745456071e-09 -1.862556916187603e-12 0 0 0 0 ); + } + + elements + { + O 1; + H 4; + C 2; } }