2df0396879
Allow coefficient data to begin on the same line as the declaration of the order of the polynomial in each dimension. Fixes Issue 219.
148 lines
8 KiB
Text
148 lines
8 KiB
Text
ELEMENTS
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H C
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END
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SPECIES
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H
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R1A R1B P1
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R2 P2A P2B
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R3 P3A P3B
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R4 P4
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R5 P5A P5B
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R6 P6A P6B
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END
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THERMO ALL
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300.000 1000.000 5000.000
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! NOTE: All of this thermo data is bogus
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H H 1 G 200.000 3500.000 1000.000 1
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2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
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2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
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2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
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R1A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R1B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P1 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R2 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P2A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P2B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R3 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P3A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P3B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R4 C 1H 3 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P4 C 1H 3 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R5 C 2H 7 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P5A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P5B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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R6 C 2H 8 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P6A C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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P6B C 1H 4 G 200.000 3500.000 1000.000 1
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7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
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-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
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-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
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END
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REACTIONS
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! Single PLOG reaction
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R1A+R1B=P1+H 1.0 0.0 0.0
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PLOG / 0.01 1.2124e+16 -0.5779 10872.7 /
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PLOG / 1 4.9108e+31 -4.8507 24772.8 /
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PLOG / 10 1.2866e+47 -9.0246 39796.5 /
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PLOG / 100 5.9632e+56 -11.5290 52599.6 /
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! Multiple PLOG expressions at the same pressure
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H+R2=P2A+P2B 1.0 0.0 0.0
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PLOG / 0.001316 1.23e+08 1.53 4737 /
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PLOG / 0.039474 2.72e+09 1.20 6834 /
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PLOG / 1 1.26e+20 -1.83 15003 /
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PLOG / 1 1.23E+04 2.68 6335 /
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PLOG / 10 1.68e+16 -0.60 14754 /
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PLOG / 10 3.31E+08 1.14 8886 /
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PLOG / 100 1.37e+17 -0.79 17603 /
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PLOG / 100 1.28E+06 1.71 9774 /
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! PLOG with duplicate rates and negative A-factors
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H+R3=P3A+P3B 1.0 0.0 0.0
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plog / 0.001315789 2.44E+10 1.04 3980 /
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plog / 0.039473684 3.89E+10 0.989 4114 /
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plog / 1 3.46E+12 0.442 5463 /
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plog / 10 1.72E+14 -0.01 7134 /
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plog / 100 -7.41E+30 -5.54 12108 /
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plog / 100 1.90E+15 -0.29 8306 /
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! Degenerate PLOG with a single rate expression
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H+R4=H+P4 1.0 0.0 0.0
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PLOG / 10 1.74e+07 1.98 4521 /
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! Bimolecular CHEB
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R5+H(+m)=P5A+P5B(+m) 1.0E0 0.0 0.0
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tcheb / 300.0 2000.0 / pcheb / 0.009869232667160128 98.69232667160128 /
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cheb / 4 4 8.2883000e+00 -1.1397000e+00 -1.2059000e-01 1.6034000e-02 /
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cheb / 1.9764000e+00 1.0037000e+00 7.2865000e-03 -3.0432000e-02 /
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cheb / 3.1770000e-01 2.6889000e-01 9.4806000e-02 -7.6385000e-03 /
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cheb / -3.1285000e-02 -3.9412000e-02 4.4375000e-02 1.4458000e-02 /
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! Unimolecular decomposition CHEB
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R6(+M)=P6A+P6B(+M) 1.000e+00 0.000 0.000
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TCHEB / 290.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
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CHEB / 6 4 /
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CHEB / -1.4428000e+01 2.5997000e-01 -2.2432000e-02 -2.7870000e-03 /
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CHEB / 2.2063000e+01 4.8809000e-01 -3.9643000e-02 -5.4811000e-03 /
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CHEB / -2.3294000e-01 4.0190000e-01 -2.6073000e-02 -5.0486000e-03 /
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CHEB / -2.9366000e-01 2.8568000e-01 -9.3373000e-03 -4.0102000e-03 /
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CHEB / -2.2621000e-01 1.6919000e-01 4.8581000e-03 -2.3803000e-03 /
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CHEB / -1.4322000e-01 7.7111000e-02 1.2708000e-02 -6.4154000e-04 /
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END
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