diff --git a/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig b/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig new file mode 100644 index 0000000000..2b421aebe5 --- /dev/null +++ b/tutorials/modules/multicomponentFluid/DLR_A_LTS/constant/reactionsGRI.orig @@ -0,0 +1,3560 @@ +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) +) +; 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+ } + 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 new file mode 100644 index 0000000000..4095af4cca --- /dev/null +++ b/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/reactionsGRI.orig @@ -0,0 +1,3559 @@ +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) +) +; 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+ 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) +) +; 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+ 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; 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+ 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 new file mode 100644 index 0000000000..4960555c42 --- /dev/null +++ b/tutorials/modules/multicomponentFluid/SandiaD_LTS/constant/thermo.compressibleGasGRI.orig @@ -0,0 +1,1392 @@ +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 + { + 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 27c43ea1e7..9557281ac6 100644 --- a/tutorials/modules/multicomponentFluid/counterFlowFlame2DLTS_GRI_TDAC/constant/thermo.compressibleGasGRI +++ b/tutorials/modules/multicomponentFluid/counterFlowFlame2DLTS_GRI_TDAC/constant/thermo.compressibleGasGRI @@ -1,1871 +1,1397 @@ species +53 ( - 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; - } -} - +CH4 +CH2O +CH3O 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 -{ - 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; - } -} +H2 +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 +) +; OH { specie { - nMoles 1; - molWeight 17.007; + molWeight 17.0074; } - thermodynamics { - 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 ); + 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 ); } - transport { - 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 ); + As 1.67212e-06; + Ts 170.672; } - elements { - O 1; - H 1; + O 1; + H 1; } } - -H2O -{ - specie - { - nMoles 1; - molWeight 18.015; - } - - thermodynamics - { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 4.19864056 -0.0020364341 6.52040211e-06 -5.48797062e-09 1.77197817e-12 -30293.7267 -0.849032208 ); - highCpCoeffs ( 3.03399249 0.00217691804 -1.64072518e-07 -9.7041987e-11 1.68200992e-14 -30004.2971 4.9667701 ); - } - - transport - { - As 2.3100452204155582e-06; - Ts 1018.8005523099191; - muLogCoeffs<8> ( -14.627969777715336 -0.6469358085709117 0.3201083079501232 -0.01944406662679757 0 0 0 0 ); - muCoeffs<8> ( -2.637981612209074e-06 4.221109679762644e-08 -3.5766348999189988e-12 1.0486650252087706e-16 0 0 0 0 ); - kappaLogCoeffs<8> ( 9.631150831536347 -8.051162162523525 1.4029049275469267 -0.07010945435156177 0 0 0 0 ); - kappaCoeffs<8> ( -0.0069231740493599266 9.139273395792033e-05 4.0224789619991245e-08 -8.062686024969433e-12 0 0 0 0 ); - } - - elements - { - O 1; - H 2; - } -} - -HO2 -{ - specie - { - nMoles 1; - molWeight 33.006; - } - - thermodynamics - { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 4.30179801 -0.00474912051 2.11582891e-05 -2.42763894e-08 9.29225124e-12 294.80804 3.71666245 ); - highCpCoeffs ( 4.0172109 0.00223982013 -6.3365815e-07 1.1424637e-10 -1.07908535e-14 111.856713 3.78510215 ); - } - - transport - { - As 1.917683250582419e-06; - Ts 230.91484796051853; - muLogCoeffs<8> ( -19.52115480205115 2.7136345825210184 -0.2776107027002712 0.012417025239566434 0 0 0 0 ); - muCoeffs<8> ( 7.494547616209682e-06 5.074932210187905e-08 -1.1120431828336899e-11 1.4786621916412528e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( -12.044329967321369 2.0877837084712283 -0.12824844966856128 0.004198246765570064 0 0 0 0 ); - kappaCoeffs<8> ( -0.0005392106876646684 0.00010372573037405425 -9.628000452086468e-09 8.799011429334517e-13 0 0 0 0 ); - } - - elements - { - O 2; - H 1; - } -} - -H2O2 -{ - specie - { - nMoles 1; - molWeight 34.014; - } - - thermodynamics - { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 4.27611269 -0.000542822417 1.67335701e-05 -2.15770813e-08 8.62454363e-12 -17702.5821 3.43505074 ); 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- Ts 226.83801454492146; - muLogCoeffs<8> ( -18.971016836901477 2.434189655117567 -0.24092674528856894 0.010810549948903021 0 0 0 0 ); - muCoeffs<8> ( 6.69437705312452e-06 4.277929570876159e-08 -9.24694253123274e-12 1.2233127665681972e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( 1.1178331988836416 -3.398665160229863 0.6269589281010576 -0.031058033297435957 0 0 0 0 ); - kappaCoeffs<8> ( 0.005750221711547744 7.047165059470647e-05 -8.091852492247559e-09 5.23546490848572e-13 0 0 0 0 ); + As 1.67212e-06; + Ts 170.672; } - elements { - N 2; + N 2; } } - -AR +HOCN { specie { - nMoles 1; - molWeight 39.95; + molWeight 43.0252; } - thermodynamics { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 2.5 0.0 0.0 0.0 0.0 -745.375 4.366 ); - highCpCoeffs ( 2.5 0.0 0.0 0.0 0.0 -745.375 4.366 ); + 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 2.209680643910546e-06; - Ts 245.156575565108; - muLogCoeffs<8> ( -21.381767503410426 3.4881038152129484 -0.3778981432786123 0.016751764343990696 0 0 0 0 ); - muCoeffs<8> ( 7.2883834889512805e-06 5.997330686391582e-08 -1.3610061644902201e-11 1.8300343809517787e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( -14.721888574104439 3.4881038152126824 -0.37789814327857446 0.01675176434398892 0 0 0 0 ); - kappaCoeffs<8> ( 0.005688265838452792 4.6806553630199734e-05 -1.0622060273213447e-08 1.4282621198709756e-12 0 0 0 0 ); + As 1.67212e-06; + Ts 170.672; } - elements { - Ar 1; + H 1; + N 1; + C 1; + O 1; } } - -C3H7 +N { specie { - nMoles 1; - molWeight 43.089; + molWeight 14.0067; } - thermodynamics { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 1.4123826853275327 0.023329630068776235 9.012946980907039e-06 -2.6150511734119637e-08 1.1484922792186598e-11 10595.94219356764 19.619273968609814 ); - highCpCoeffs ( 0.809962819041291 0.03166417185982925 -1.7912296281721356e-05 5.106028883123071e-09 -5.784964871944858e-13 10604.720953435706 21.505730767804536 ); 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+ } + 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 ); 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+ } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.26061 0.0011911 -4.2917e-07 6.94577e-11 -4.03361e-15 9920.97 6.3693 ); + lowCpCoeffs ( 4.21848 -0.00463898 1.1041e-05 -9.33614e-09 2.80358e-12 9844.62 2.28085 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + N 1; + O 1; + } +} +CH +{ + specie + { + molWeight 13.0191; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.87846 0.000970914 1.44446e-07 -1.30688e-10 1.76079e-14 71012.4 5.48498 ); + lowCpCoeffs ( 3.48982 0.000323836 -1.68899e-06 3.16217e-09 -1.40609e-12 70797.3 2.08401 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + C 1; + H 1; } } diff --git a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI index 27c43ea1e7..9557281ac6 100644 --- a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI +++ b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI/constant/thermo.compressibleGasGRI @@ -1,1871 +1,1397 @@ species +53 ( - 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; - } -} - +CH4 +CH2O +CH3O 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 -{ - 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; - } -} +H2 +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 +) +; OH { specie { - nMoles 1; - molWeight 17.007; + molWeight 17.0074; } - thermodynamics { - 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 ); + 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 ); } - transport { - 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 ); + As 1.67212e-06; + Ts 170.672; } - elements { - O 1; - H 1; + O 1; + H 1; } } - -H2O -{ - specie - { - nMoles 1; - molWeight 18.015; 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- lowCpCoeffs ( 4.30179801 -0.00474912051 2.11582891e-05 -2.42763894e-08 9.29225124e-12 294.80804 3.71666245 ); - highCpCoeffs ( 4.0172109 0.00223982013 -6.3365815e-07 1.1424637e-10 -1.07908535e-14 111.856713 3.78510215 ); - } - - transport - { - As 1.917683250582419e-06; - Ts 230.91484796051853; - muLogCoeffs<8> ( -19.52115480205115 2.7136345825210184 -0.2776107027002712 0.012417025239566434 0 0 0 0 ); - muCoeffs<8> ( 7.494547616209682e-06 5.074932210187905e-08 -1.1120431828336899e-11 1.4786621916412528e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( -12.044329967321369 2.0877837084712283 -0.12824844966856128 0.004198246765570064 0 0 0 0 ); - kappaCoeffs<8> ( -0.0005392106876646684 0.00010372573037405425 -9.628000452086468e-09 8.799011429334517e-13 0 0 0 0 ); - } - - elements - { - O 2; - H 1; - } -} - -H2O2 -{ - specie - { - nMoles 1; - molWeight 34.014; - } - - thermodynamics - { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 4.27611269 -0.000542822417 1.67335701e-05 -2.15770813e-08 8.62454363e-12 -17702.5821 3.43505074 ); 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- Ts 226.83801454492146; - muLogCoeffs<8> ( -18.971016836901477 2.434189655117567 -0.24092674528856894 0.010810549948903021 0 0 0 0 ); - muCoeffs<8> ( 6.69437705312452e-06 4.277929570876159e-08 -9.24694253123274e-12 1.2233127665681972e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( 1.1178331988836416 -3.398665160229863 0.6269589281010576 -0.031058033297435957 0 0 0 0 ); - kappaCoeffs<8> ( 0.005750221711547744 7.047165059470647e-05 -8.091852492247559e-09 5.23546490848572e-13 0 0 0 0 ); + As 1.67212e-06; + Ts 170.672; } - elements { - N 2; + N 2; } } - -AR +HOCN { specie { - nMoles 1; - molWeight 39.95; + molWeight 43.0252; } - thermodynamics { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 2.5 0.0 0.0 0.0 0.0 -745.375 4.366 ); - highCpCoeffs ( 2.5 0.0 0.0 0.0 0.0 -745.375 4.366 ); + 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 2.209680643910546e-06; - Ts 245.156575565108; - muLogCoeffs<8> ( -21.381767503410426 3.4881038152129484 -0.3778981432786123 0.016751764343990696 0 0 0 0 ); - muCoeffs<8> ( 7.2883834889512805e-06 5.997330686391582e-08 -1.3610061644902201e-11 1.8300343809517787e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( -14.721888574104439 3.4881038152126824 -0.37789814327857446 0.01675176434398892 0 0 0 0 ); - kappaCoeffs<8> ( 0.005688265838452792 4.6806553630199734e-05 -1.0622060273213447e-08 1.4282621198709756e-12 0 0 0 0 ); + As 1.67212e-06; + Ts 170.672; } - elements { - Ar 1; + H 1; + N 1; + C 1; + O 1; } } - -C3H7 +N { specie { - nMoles 1; - molWeight 43.089; + molWeight 14.0067; } - thermodynamics { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 1.4123826853275327 0.023329630068776235 9.012946980907039e-06 -2.6150511734119637e-08 1.1484922792186598e-11 10595.94219356764 19.619273968609814 ); - highCpCoeffs ( 0.809962819041291 0.03166417185982925 -1.7912296281721356e-05 5.106028883123071e-09 -5.784964871944858e-13 10604.720953435706 21.505730767804536 ); 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+ } + 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 { - nMoles 1; - molWeight 44.097; + molWeight 44.0972; 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+ } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.26061 0.0011911 -4.2917e-07 6.94577e-11 -4.03361e-15 9920.97 6.3693 ); + lowCpCoeffs ( 4.21848 -0.00463898 1.1041e-05 -9.33614e-09 2.80358e-12 9844.62 2.28085 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + N 1; + O 1; + } +} +CH +{ + specie + { + molWeight 13.0191; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.87846 0.000970914 1.44446e-07 -1.30688e-10 1.76079e-14 71012.4 5.48498 ); + lowCpCoeffs ( 3.48982 0.000323836 -1.68899e-06 3.16217e-09 -1.40609e-12 70797.3 2.08401 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + C 1; + H 1; } } diff --git a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI index 27c43ea1e7..9557281ac6 100644 --- a/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI +++ b/tutorials/modules/multicomponentFluid/counterFlowFlame2D_GRI_TDAC/constant/thermo.compressibleGasGRI @@ -1,1871 +1,1397 @@ species +53 ( - 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 -); 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- 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 -{ - 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; - } -} +H2 +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 +) +; OH { specie { - nMoles 1; - molWeight 17.007; + molWeight 17.0074; } - thermodynamics { - 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 ); + 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 ); } - transport { - 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 ); + As 1.67212e-06; + Ts 170.672; } - elements { - O 1; - H 1; + O 1; + H 1; } } - -H2O -{ - specie - { - nMoles 1; - molWeight 18.015; 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- lowCpCoeffs ( 4.30179801 -0.00474912051 2.11582891e-05 -2.42763894e-08 9.29225124e-12 294.80804 3.71666245 ); - highCpCoeffs ( 4.0172109 0.00223982013 -6.3365815e-07 1.1424637e-10 -1.07908535e-14 111.856713 3.78510215 ); - } - - transport - { - As 1.917683250582419e-06; - Ts 230.91484796051853; - muLogCoeffs<8> ( -19.52115480205115 2.7136345825210184 -0.2776107027002712 0.012417025239566434 0 0 0 0 ); - muCoeffs<8> ( 7.494547616209682e-06 5.074932210187905e-08 -1.1120431828336899e-11 1.4786621916412528e-15 0 0 0 0 ); - kappaLogCoeffs<8> ( -12.044329967321369 2.0877837084712283 -0.12824844966856128 0.004198246765570064 0 0 0 0 ); - kappaCoeffs<8> ( -0.0005392106876646684 0.00010372573037405425 -9.628000452086468e-09 8.799011429334517e-13 0 0 0 0 ); - } - - elements - { - O 2; - H 1; - } -} - -H2O2 -{ - specie - { - nMoles 1; - molWeight 34.014; - } - - thermodynamics - { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 4.27611269 -0.000542822417 1.67335701e-05 -2.15770813e-08 8.62454363e-12 -17702.5821 3.43505074 ); 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- } - - transport - { - As 1.3423275690651506e-06; - Ts 218.0912274468678; - muLogCoeffs<8> ( -17.288318292393082 1.6869803084127104 -0.14156956481338637 0.006405343150167007 0 0 0 0 ); - muCoeffs<8> ( 6.131409633340461e-06 3.437521966481775e-08 -7.143808598588456e-12 9.285668850091423e-16 0 0 0 0 ); - kappaLogCoeffs<8> ( -13.421260575868784 3.534378245885553 -0.4249935719260646 0.02083367601722282 0 0 0 0 ); - kappaCoeffs<8> ( 0.015945766244665933 8.972457871568542e-05 -1.9667224775206686e-08 2.9779277156624738e-12 0 0 0 0 ); - } - - elements - { - C 1; - } -} - -CH -{ - specie - { - nMoles 1; - molWeight 13.018999999999998; - } - - thermodynamics - { - Tlow 280.0; - Thigh 3000.0; - Tcommon 1000.0; - lowCpCoeffs ( 3.48981665 0.000323835541 -1.68899065e-06 3.16217327e-09 -1.40609067e-12 70797.2934 2.08401108 ); - highCpCoeffs ( 2.87846473 0.000970913681 1.44445655e-07 -1.30687849e-10 1.76079383e-14 71012.4364 5.48497999 ); - } - - transport - { - As 1.979226071712575e-06; - Ts 220.64277781744562; 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