5c09a84508
to avoid further confusion concerning the origin of the thermo and transport data which is not that supplied with the GRI mechanism as the these simple test cases is to demonstrate the integration of a complex mechanism with or without TDAC and ISAT, not complex transport modelling.
1398 lines
30 KiB
Plaintext
1398 lines
30 KiB
Plaintext
species
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53
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|
(
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CH4
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CH2O
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CH3O
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H
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O2
|
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H2
|
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O
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OH
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H2O
|
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HO2
|
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H2O2
|
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C
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CH
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CH2
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CH2(S)
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CH3
|
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CO
|
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CO2
|
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HCO
|
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CH2OH
|
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CH3OH
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C2H
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|
C2H2
|
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C2H3
|
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C2H4
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C2H5
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C2H6
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HCCO
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CH2CO
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HCCOH
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N
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NH
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NH2
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NH3
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NNH
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NO
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NO2
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N2O
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HNO
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CN
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HCN
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H2CN
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HCNN
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HCNO
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HOCN
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HNCO
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NCO
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N2
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AR
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C3H7
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C3H8
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CH2CHO
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CH3CHO
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)
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;
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OH
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{
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specie
|
|
{
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molWeight 17.0074;
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}
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thermodynamics
|
|
{
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Tlow 200;
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Thigh 3500;
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Tcommon 1000;
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highCpCoeffs ( 3.09289 0.00054843 1.26505e-07 -8.79462e-11 1.17412e-14 3858.66 4.4767 );
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lowCpCoeffs ( 3.99202 -0.00240132 4.61794e-06 -3.88113e-09 1.36411e-12 3615.08 -0.103925 );
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}
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transport
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{
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As 1.67212e-06;
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Ts 170.672;
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|
}
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elements
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{
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O 1;
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H 1;
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}
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}
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CN
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{
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specie
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{
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molWeight 26.0179;
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}
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thermodynamics
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{
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Tlow 200;
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Thigh 6000;
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Tcommon 1000;
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highCpCoeffs ( 3.74598 4.34508e-05 2.9706e-07 -6.86518e-11 4.41342e-15 51536.2 2.78676 );
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lowCpCoeffs ( 3.61294 -0.000955513 2.1443e-06 -3.15163e-10 -4.64304e-13 51708.3 3.9805 );
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}
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transport
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{
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As 1.67212e-06;
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Ts 170.672;
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}
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elements
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{
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C 1;
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N 1;
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}
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}
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C2H3
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{
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specie
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{
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molWeight 27.0462;
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}
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thermodynamics
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{
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Tlow 200;
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Thigh 3500;
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Tcommon 1000;
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highCpCoeffs ( 3.01672 0.0103302 -4.68082e-06 1.01763e-09 -8.62607e-14 34612.9 7.78732 );
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lowCpCoeffs ( 3.21247 0.00151479 2.59209e-05 -3.57658e-08 1.47151e-11 34859.8 8.51054 );
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}
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transport
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{
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As 1.67212e-06;
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Ts 170.672;
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}
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elements
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{
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C 2;
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H 3;
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}
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}
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N2
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{
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specie
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{
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molWeight 28.0134;
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}
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thermodynamics
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{
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Tlow 200;
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|
Thigh 5000;
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Tcommon 1000;
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highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 );
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lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44485e-12 -1020.9 3.95037 );
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}
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transport
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{
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As 1.67212e-06;
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Ts 170.672;
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}
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elements
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{
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N 2;
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}
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}
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HOCN
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{
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specie
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{
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molWeight 43.0252;
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}
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|
thermodynamics
|
|
{
|
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Tlow 200;
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|
Thigh 5000;
|
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Tcommon 1368;
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highCpCoeffs ( 5.89785 0.00316789 -1.11801e-06 1.77243e-10 -1.04339e-14 -3706.53 -6.18168 );
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lowCpCoeffs ( 3.78605 0.00688668 -3.21488e-06 5.17196e-10 1.19361e-14 -2826.98 5.63292 );
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}
|
|
transport
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{
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As 1.67212e-06;
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Ts 170.672;
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|
}
|
|
elements
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{
|
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H 1;
|
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N 1;
|
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C 1;
|
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O 1;
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|
}
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}
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N
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|
{
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specie
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|
{
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molWeight 14.0067;
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}
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|
thermodynamics
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|
{
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Tlow 200;
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|
Thigh 6000;
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Tcommon 1000;
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highCpCoeffs ( 2.41594 0.000174891 -1.19024e-07 3.02262e-11 -2.0361e-15 56133.8 4.64961 );
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lowCpCoeffs ( 2.5 0 0 0 0 56104.6 4.19391 );
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}
|
|
transport
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|
{
|
|
As 1.67212e-06;
|
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Ts 170.672;
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|
}
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elements
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{
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N 1;
|
|
}
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|
}
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C2H
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|
{
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|
specie
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{
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|
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 );
|
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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
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|
{
|
|
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;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 2;
|
|
C 1;
|
|
N 1;
|
|
}
|
|
}
|
|
HCCOH
|
|
{
|
|
specie
|
|
{
|
|
molWeight 42.0376;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 5000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 5.92383 0.00679236 -2.56586e-06 4.49878e-10 -2.99401e-14 7264.63 -7.60177 );
|
|
lowCpCoeffs ( 1.24237 0.0310722 -5.08669e-05 4.31371e-08 -1.40146e-11 8031.61 13.8743 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 2;
|
|
O 1;
|
|
H 2;
|
|
}
|
|
}
|
|
H2O2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 34.0147;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 4.165 0.00490832 -1.90139e-06 3.71186e-10 -2.87908e-14 -17861.8 2.91616 );
|
|
lowCpCoeffs ( 4.27611 -0.000542822 1.67336e-05 -2.15771e-08 8.62454e-12 -17702.6 3.43505 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 2;
|
|
O 2;
|
|
}
|
|
}
|
|
HCO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 29.0185;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.77217 0.00495696 -2.48446e-06 5.89162e-10 -5.33509e-14 4011.92 9.79834 );
|
|
lowCpCoeffs ( 4.22119 -0.00324393 1.37799e-05 -1.33144e-08 4.33769e-12 3839.56 3.39437 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 1;
|
|
C 1;
|
|
O 1;
|
|
}
|
|
}
|
|
NNH
|
|
{
|
|
specie
|
|
{
|
|
molWeight 29.0214;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 3.76675 0.00289151 -1.04166e-06 1.68426e-10 -1.00919e-14 28650.7 4.47051 );
|
|
lowCpCoeffs ( 4.34469 -0.00484971 2.00595e-05 -2.17265e-08 7.94695e-12 28792 2.97794 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
N 2;
|
|
H 1;
|
|
}
|
|
}
|
|
N2O
|
|
{
|
|
specie
|
|
{
|
|
molWeight 44.0128;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 4.82307 0.00262703 -9.58509e-07 1.60007e-10 -9.77523e-15 8073.4 -2.20172 );
|
|
lowCpCoeffs ( 2.25715 0.0113047 -1.36713e-05 9.68198e-09 -2.93072e-12 8741.77 10.758 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
N 2;
|
|
O 1;
|
|
}
|
|
}
|
|
CH2(S)
|
|
{
|
|
specie
|
|
{
|
|
molWeight 14.0271;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.29204 0.00465589 -2.01192e-06 4.17906e-10 -3.39716e-14 50926 8.6265 );
|
|
lowCpCoeffs ( 4.1986 -0.00236661 8.23296e-06 -6.68816e-09 1.94315e-12 50496.8 -0.769119 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
H 2;
|
|
}
|
|
}
|
|
O2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 31.9988;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 3.28254 0.00148309 -7.57967e-07 2.09471e-10 -2.16718e-14 -1088.46 5.45323 );
|
|
lowCpCoeffs ( 3.78246 -0.00299673 9.8473e-06 -9.6813e-09 3.24373e-12 -1063.94 3.65768 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
O 2;
|
|
}
|
|
}
|
|
CH2CHO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 43.0456;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 5000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 5.97567 0.00813059 -2.74362e-06 4.0703e-10 -2.17602e-14 490.322 -5.04525 );
|
|
lowCpCoeffs ( 3.40906 0.0107386 1.89149e-06 -7.15858e-09 2.86738e-12 1521.48 9.55829 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
O 1;
|
|
H 3;
|
|
C 2;
|
|
}
|
|
}
|
|
HNCO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 43.0252;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 5000;
|
|
Tcommon 1478;
|
|
highCpCoeffs ( 6.22395 0.00317864 -1.09379e-06 1.70735e-10 -9.95022e-15 -16659.9 -8.38225 );
|
|
lowCpCoeffs ( 3.63096 0.00730282 -2.2805e-06 -6.61271e-10 3.62236e-13 -15587.4 6.19458 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 1;
|
|
N 1;
|
|
C 1;
|
|
O 1;
|
|
}
|
|
}
|
|
HCCO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 41.0297;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 4000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 5.62821 0.00408534 -1.59345e-06 2.86261e-10 -1.94078e-14 19327.2 -3.93026 );
|
|
lowCpCoeffs ( 2.25172 0.017655 -2.37291e-05 1.72758e-08 -5.06648e-12 20059.4 12.4904 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 1;
|
|
C 2;
|
|
O 1;
|
|
}
|
|
}
|
|
H2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 2.01594;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 3.33728 -4.94025e-05 4.99457e-07 -1.79566e-10 2.00255e-14 -950.159 -3.20502 );
|
|
lowCpCoeffs ( 2.34433 0.00798052 -1.94782e-05 2.01572e-08 -7.37612e-12 -917.935 0.68301 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 2;
|
|
}
|
|
}
|
|
NO2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 46.0055;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 4.88475 0.0021724 -8.28069e-07 1.57475e-10 -1.05109e-14 2316.5 -0.117417 );
|
|
lowCpCoeffs ( 3.94403 -0.00158543 1.66578e-05 -2.04754e-08 7.83506e-12 2896.62 6.31199 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
N 1;
|
|
O 2;
|
|
}
|
|
}
|
|
CH4
|
|
{
|
|
specie
|
|
{
|
|
molWeight 16.043;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 0.0748515 0.0133909 -5.73286e-06 1.22293e-09 -1.01815e-13 -9468.34 18.4373 );
|
|
lowCpCoeffs ( 5.14988 -0.013671 4.91801e-05 -4.84743e-08 1.66694e-11 -10246.6 -4.6413 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
H 4;
|
|
}
|
|
}
|
|
C
|
|
{
|
|
specie
|
|
{
|
|
molWeight 12.0112;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.49267 4.79889e-05 -7.24335e-08 3.74291e-11 -4.87278e-15 85451.3 4.8015 );
|
|
lowCpCoeffs ( 2.55424 -0.000321538 7.33792e-07 -7.32235e-10 2.66521e-13 85443.9 4.53131 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
}
|
|
}
|
|
HO2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 33.0068;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 4.01721 0.00223982 -6.33658e-07 1.14246e-10 -1.07909e-14 111.857 3.7851 );
|
|
lowCpCoeffs ( 4.3018 -0.00474912 2.11583e-05 -2.42764e-08 9.29225e-12 294.808 3.71666 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 1;
|
|
O 2;
|
|
}
|
|
}
|
|
CH3CHO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 44.0536;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 5.40411 0.0117231 -4.22631e-06 6.83725e-10 -4.09849e-14 -22593.1 -3.48079 );
|
|
lowCpCoeffs ( 4.72946 -0.00319329 4.75349e-05 -5.74586e-08 2.19311e-11 -21572.9 4.10302 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 2;
|
|
H 4;
|
|
O 1;
|
|
}
|
|
}
|
|
C3H7
|
|
{
|
|
specie
|
|
{
|
|
molWeight 43.0892;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 5000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 7.7027 0.0160442 -5.28332e-06 7.62986e-10 -3.93923e-14 8298.43 -15.4802 );
|
|
lowCpCoeffs ( 1.05155 0.025992 2.38005e-06 -1.96096e-08 9.37325e-12 10631.9 21.1226 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 3;
|
|
H 7;
|
|
}
|
|
}
|
|
CH3OH
|
|
{
|
|
specie
|
|
{
|
|
molWeight 32.0424;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 1.78971 0.0140938 -6.36501e-06 1.38171e-09 -1.1706e-13 -25374.9 14.5024 );
|
|
lowCpCoeffs ( 5.7154 -0.0152309 6.52441e-05 -7.10807e-08 2.61353e-11 -25642.8 -1.5041 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
H 4;
|
|
O 1;
|
|
}
|
|
}
|
|
CH2O
|
|
{
|
|
specie
|
|
{
|
|
molWeight 30.0265;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 1.76069 0.0092 -4.42259e-06 1.00641e-09 -8.83856e-14 -13995.8 13.6563 );
|
|
lowCpCoeffs ( 4.79372 -0.00990833 3.7322e-05 -3.79285e-08 1.31773e-11 -14309 0.602813 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 2;
|
|
C 1;
|
|
O 1;
|
|
}
|
|
}
|
|
CO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 28.0106;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.71519 0.00206253 -9.98826e-07 2.30053e-10 -2.03648e-14 -14151.9 7.81869 );
|
|
lowCpCoeffs ( 3.57953 -0.000610354 1.01681e-06 9.07006e-10 -9.04424e-13 -14344.1 3.50841 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
O 1;
|
|
}
|
|
}
|
|
CH3O
|
|
{
|
|
specie
|
|
{
|
|
molWeight 31.0345;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 3.7708 0.0078715 -2.65638e-06 3.94443e-10 -2.11262e-14 127.833 2.92957 );
|
|
lowCpCoeffs ( 2.1062 0.0072166 5.33847e-06 -7.37764e-09 2.07561e-12 978.601 13.1522 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
H 3;
|
|
O 1;
|
|
}
|
|
}
|
|
O
|
|
{
|
|
specie
|
|
{
|
|
molWeight 15.9994;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.56942 -8.59741e-05 4.19485e-08 -1.00178e-11 1.22834e-15 29217.6 4.78434 );
|
|
lowCpCoeffs ( 3.16827 -0.00327932 6.64306e-06 -6.12807e-09 2.11266e-12 29122.3 2.05193 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
O 1;
|
|
}
|
|
}
|
|
HCNN
|
|
{
|
|
specie
|
|
{
|
|
molWeight 41.0325;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 5000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 5.89464 0.0039896 -1.59824e-06 2.92494e-10 -2.00947e-14 53452.9 -5.10305 );
|
|
lowCpCoeffs ( 2.52432 0.0159606 -1.88164e-05 1.21255e-08 -3.23574e-12 54262 11.6759 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
N 2;
|
|
H 1;
|
|
}
|
|
}
|
|
NCO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 42.0173;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 5.15218 0.00230518 -8.80332e-07 1.47891e-10 -9.0978e-15 14004.1 -2.54427 );
|
|
lowCpCoeffs ( 2.82693 0.00880517 -8.38661e-06 4.8017e-09 -1.33136e-12 14682.5 9.55046 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
N 1;
|
|
C 1;
|
|
O 1;
|
|
}
|
|
}
|
|
CH2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 14.0271;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.8741 0.00365639 -1.40895e-06 2.6018e-10 -1.87728e-14 46263.6 6.17119 );
|
|
lowCpCoeffs ( 3.76268 0.000968872 2.7949e-06 -3.85091e-09 1.68742e-12 46004 1.56253 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
C 1;
|
|
H 2;
|
|
}
|
|
}
|
|
HCNO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 43.0252;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 5000;
|
|
Tcommon 1382;
|
|
highCpCoeffs ( 6.5986 0.00302779 -1.07704e-06 1.71667e-10 -1.01439e-14 17966.1 -10.3307 );
|
|
lowCpCoeffs ( 2.64728 0.0127505 -1.04794e-05 4.41433e-09 -7.57521e-13 19299 10.7333 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 1;
|
|
N 1;
|
|
C 1;
|
|
O 1;
|
|
}
|
|
}
|
|
NH2
|
|
{
|
|
specie
|
|
{
|
|
molWeight 16.0226;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.83474 0.00320731 -9.33908e-07 1.3703e-10 -7.92061e-15 22172 6.52042 );
|
|
lowCpCoeffs ( 4.204 -0.00210614 7.10683e-06 -5.61152e-09 1.64407e-12 21885.9 -0.141842 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
N 1;
|
|
H 2;
|
|
}
|
|
}
|
|
H2O
|
|
{
|
|
specie
|
|
{
|
|
molWeight 18.0153;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 3.03399 0.00217692 -1.64073e-07 -9.7042e-11 1.68201e-14 -30004.3 4.96677 );
|
|
lowCpCoeffs ( 4.19864 -0.00203643 6.5204e-06 -5.48797e-09 1.77198e-12 -30293.7 -0.849032 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 2;
|
|
O 1;
|
|
}
|
|
}
|
|
NH
|
|
{
|
|
specie
|
|
{
|
|
molWeight 15.0147;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 6000;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.78369 0.00132984 -4.2478e-07 7.83485e-11 -5.50445e-15 42120.8 5.74078 );
|
|
lowCpCoeffs ( 3.49291 0.000311792 -1.48905e-06 2.48164e-09 -1.0357e-12 41880.6 1.84833 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
N 1;
|
|
H 1;
|
|
}
|
|
}
|
|
H
|
|
{
|
|
specie
|
|
{
|
|
molWeight 1.00797;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
Thigh 3500;
|
|
Tcommon 1000;
|
|
highCpCoeffs ( 2.5 -2.30843e-11 1.61562e-14 -4.73515e-18 4.98197e-22 25473.7 -0.446683 );
|
|
lowCpCoeffs ( 2.5 7.05333e-13 -1.99592e-15 2.30082e-18 -9.27732e-22 25473.7 -0.446683 );
|
|
}
|
|
transport
|
|
{
|
|
As 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
H 1;
|
|
}
|
|
}
|
|
AR
|
|
{
|
|
specie
|
|
{
|
|
molWeight 39.948;
|
|
}
|
|
thermodynamics
|
|
{
|
|
Tlow 200;
|
|
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 1.67212e-06;
|
|
Ts 170.672;
|
|
}
|
|
elements
|
|
{
|
|
Ar 1;
|
|
}
|
|
}
|
|
NO
|
|
{
|
|
specie
|
|
{
|
|
molWeight 30.0061;
|
|
}
|
|
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;
|
|
}
|
|
}
|