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*
CHEMKIN Release 10141
*
*
EQUIL Application
*
*
CHEMKIN INTERFACE FOR STANJAN
*
* Copyright(c) 1997-2013 Reaction Design. All Rights Reserved. *
*****************************************************************
LOGICAL
INTEGER
REAL
CHARACTER
LICENSE INFORMATION:
LicNum: 2601N
Licensed to Pennsylvania State University
Contact: Daniel Haworth
Expiring: 05-feb-2016
Platform: linuxx8664
KEYWORD INPUT
!
! problem type definition
!
FREE
! Calculate Species Composition
PH
! Constant Pressure Enthalpy
!
! physical property
!
PRES 1.0
! Pressure (atm)
TEMP 298.0
! Temperature (K)
TEST 2000.0
! Estimated Equilibrium Temperature
!
! species property
!
CONX C2H2 0.0
! Constant Species (mole fraction
CONX C2H3 0.0
! Constant Species (mole fraction
CONX C2H4 0.0
! Constant Species (mole fraction
CONX C2H5 0.0
! Constant Species (mole fraction
(K)
(or
(or
(or
(or
mole))
mole))
mole))
mole))
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
REAC
REAC
REAC
REAC
END
C2H6 0.0
! Constant Species (mole fraction (or mole))
C3H6 0.0
! Constant Species (mole fraction (or mole))
CH 0.0
! Constant Species (mole fraction (or mole))
CH2 0.0
! Constant Species (mole fraction (or mole))
CH2CO 0.0
! Constant Species (mole fraction (or mole))
CH2O 0.0
! Constant Species (mole fraction (or mole))
CH3 0.0
! Constant Species (mole fraction (or mole))
CH3CO 0.0
! Constant Species (mole fraction (or mole))
H 0.0
! Constant Species (mole fraction (or mole))
H2O2 0.0
! Constant Species (mole fraction (or mole))
HCO 0.0
! Constant Species (mole fraction (or mole))
HO2 0.0
! Constant Species (mole fraction (or mole))
N 0.0
! Constant Species (mole fraction (or mole))
NO 0.0
! Constant Species (mole fraction (or mole))
O 0.0
! Constant Species (mole fraction (or mole))
OH 0.0
! Constant Species (mole fraction (or mole))
C3H8 0.4
! Reactant (mole fraction (or mole))
CH4 0.6
! Reactant (mole fraction (or mole))
N2 13.3688
! Reactant (mole fraction (or mole))
O2 3.5555
! Reactant (mole fraction (or mole))
LOGICAL
INTEGER
REAL
CHARACTER
INITIAL STATE:
EQUILIBRIUM STATE:
1.0000E+00
2.9800E+02
8.5018E+02
-1.6787E+09
-2.5401E+09
7.0194E+07
2.8762E+01
1.0000E+00
2.1826E+03
6.3799E+03
-1.6787E+09
-8.1431E+09
9.6278E+07
2.8072E+01
2.2316E-02
1.9836E-01
7.4585E-01
0.0000E+00
0.0000E+00
0.0000E+00
0.0000E+00
3.3474E-02
0.0000E+00
2.1577E-02
7.2795E-01
9.4622E-02
1.5141E-01
3.3898E-03
1.0486E-03
3.8412E-19
*****************************************************************
*
CHEMKIN Release 10141
*
*
EQUIL Application
*
*
CHEMKIN INTERFACE FOR STANJAN
*
* Copyright(c) 1997-2013 Reaction Design. All Rights Reserved. *
*****************************************************************
LOGICAL
INTEGER
REAL
CHARACTER
LICENSE INFORMATION:
LicNum: 2601N
Licensed to Pennsylvania State University
Contact: Daniel Haworth
Expiring: 05-feb-2016
Platform: linuxx8664
KEYWORD INPUT
!
! problem type definition
!
FREE
! Calculate Species Composition
PH
! Constant Pressure Enthalpy
!
! physical property
!
PRES 1.0
! Pressure (atm)
TEMP 298.0
! Temperature (K)
TEST 2000.0
! Estimated Equilibrium Temperature
!
! species property
!
CONX C2H2 0.0
! Constant Species (mole fraction
CONX C2H3 0.0
! Constant Species (mole fraction
CONX C2H4 0.0
! Constant Species (mole fraction
CONX C2H5 0.0
! Constant Species (mole fraction
(K)
(or
(or
(or
(or
mole))
mole))
mole))
mole))
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
REAC
REAC
REAC
REAC
END
C2H6 0.0
! Constant Species (mole fraction (or mole))
C3H6 0.0
! Constant Species (mole fraction (or mole))
CH 0.0
! Constant Species (mole fraction (or mole))
CH2 0.0
! Constant Species (mole fraction (or mole))
CH2CO 0.0
! Constant Species (mole fraction (or mole))
CH2O 0.0
! Constant Species (mole fraction (or mole))
CH3 0.0
! Constant Species (mole fraction (or mole))
CH3CO 0.0
! Constant Species (mole fraction (or mole))
H 0.0
! Constant Species (mole fraction (or mole))
H2O2 0.0
! Constant Species (mole fraction (or mole))
HCO 0.0
! Constant Species (mole fraction (or mole))
HO2 0.0
! Constant Species (mole fraction (or mole))
N 0.0
! Constant Species (mole fraction (or mole))
O 0.0
! Constant Species (mole fraction (or mole))
OH 0.0
! Constant Species (mole fraction (or mole))
C3H8 0.4
! Reactant (mole fraction (or mole))
CH4 0.6
! Reactant (mole fraction (or mole))
N2 13.3688
! Reactant (mole fraction (or mole))
O2 3.5555
! Reactant (mole fraction (or mole))
LOGICAL
INTEGER
REAL
CHARACTER
INITIAL STATE:
EQUILIBRIUM STATE:
1.0000E+00
2.9800E+02
8.5018E+02
-1.6787E+09
-2.5401E+09
7.0194E+07
2.8762E+01
1.0000E+00
2.1747E+03
6.3567E+03
-1.6787E+09
-8.1196E+09
9.6290E+07
2.8072E+01
2.2316E-02
1.9836E-01
7.4585E-01
0.0000E+00
0.0000E+00
0.0000E+00
0.0000E+00
3.3474E-02
0.0000E+00
0.0000E+00
1.9706E-02
7.2611E-01
9.4657E-02
1.5142E-01
3.3569E-03
1.0433E-03
3.9185E-19
3.7034E-03
*****************************************************************
*
CHEMKIN Release 10141
*
*
EQUIL Application
*
*
CHEMKIN INTERFACE FOR STANJAN
*
* Copyright(c) 1997-2013 Reaction Design. All Rights Reserved. *
*****************************************************************
LOGICAL
INTEGER
REAL
CHARACTER
LICENSE INFORMATION:
LicNum: 2601N
Licensed to Pennsylvania State University
Contact: Daniel Haworth
Expiring: 05-feb-2016
Platform: linuxx8664
KEYWORD INPUT
!
! problem type definition
!
FREE
! Calculate Species Composition
PH
! Constant Pressure Enthalpy
!
! physical property
!
PRES 1.0
! Pressure (atm)
TEMP 298.0
! Temperature (K)
TEST 2000.0
! Estimated Equilibrium Temperature
!
! species property
!
CONX C2H2 0.0
! Constant Species (mole fraction
CONX C2H3 0.0
! Constant Species (mole fraction
CONX C2H4 0.0
! Constant Species (mole fraction
CONX C2H5 0.0
! Constant Species (mole fraction
(K)
(or
(or
(or
(or
mole))
mole))
mole))
mole))
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
CONX
REAC
REAC
REAC
REAC
END
C2H6 0.0
! Constant Species (mole fraction (or mole))
C3H6 0.0
! Constant Species (mole fraction (or mole))
CH 0.0
! Constant Species (mole fraction (or mole))
CH2 0.0
! Constant Species (mole fraction (or mole))
CH2CO 0.0
! Constant Species (mole fraction (or mole))
CH2O 0.0
! Constant Species (mole fraction (or mole))
CH3 0.0
! Constant Species (mole fraction (or mole))
CH3CO 0.0
! Constant Species (mole fraction (or mole))
H2O2 0.0
! Constant Species (mole fraction (or mole))
HCO 0.0
! Constant Species (mole fraction (or mole))
HO2 0.0
! Constant Species (mole fraction (or mole))
N 0.0
! Constant Species (mole fraction (or mole))
C3H8 0.4
! Reactant (mole fraction (or mole))
CH4 0.6
! Reactant (mole fraction (or mole))
N2 13.3688
! Reactant (mole fraction (or mole))
O2 3.5555
! Reactant (mole fraction (or mole))
LOGICAL
INTEGER
REAL
CHARACTER
INITIAL STATE:
EQUILIBRIUM STATE:
1.0000E+00
2.9800E+02
8.5018E+02
-1.6787E+09
-2.5401E+09
7.0194E+07
2.8762E+01
1.0000E+00
2.1623E+03
6.3259E+03
-1.6787E+09
-8.0885E+09
9.6300E+07
2.8049E+01
2.2316E-02
1.9836E-01
7.4585E-01
0.0000E+00
0.0000E+00
0.0000E+00
0.0000E+00
0.0000E+00
0.0000E+00
0.0000E+00
3.3474E-02
0.0000E+00
0.0000E+00
1.8812E-02
7.2559E-01
9.4780E-02
1.4984E-01
3.1520E-03
9.7585E-04
2.9075E-03
2.8803E-04
1.4091E-04
3.2660E-19
3.5152E-03
Comments
The computed equilibrium temperatures for each case are summarized in the table below. The first
two values (allowable product species CO2, H2, O2 and N2 only) are from Assignment #3.
Calculation type
Equilibrium
temperature (K)
~2212
2211.8
2182.6
2174.7
2162.3
2162.3
The manual calculation that allows for variable specific heats gives a product temperature that is very
close to the Chemkin equilibrium temperature, when the same product species are considered. There
may be small differences in product temperatures because of small differences in the thermodynamic
properties in therm.dat compared to the property tables in the book, and/or to interpolation errors in
the manual calculation (tabulated values are available at 100 K intervals).
When Chemkin is constrained to include only the major product species, the product mole fractions
are identical to those from the manual calculation. This must be the case, since element balances are
sufficient to uniquely determine the product composition, in this case.
As more product species are allowed, the computed equilibrium temperature decreases. For this case,
the equilibrium temperature decreases by approximately 29 K when CO and H2 are added, by another
~8 K when NO is added, and by another ~12 K when O, H and OH are added. When the remaining
species in chem.inp are added, the equilibrium temperature drops by less than 0.1 K.
In general, any species that is considered in the equilibrium calculation will be present in the
equilibrium products, although the amount may be negligible. Chemkin does not print the equilibrium
values for species that are present in only negligible amounts (mole fractions less than a small
threshold value).