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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

WORKING SPACE REQUIREMENTS


PROVIDED
REQUIRED
1
0
3397
3397
14919
14919
93
93

This problem requires

0.114MB of memory for the REAL array.

Initializing CHEMKIN Gas-phase Library a component of CHEMKIN Release


10141, Build date: Jul 8, 2015
This and All Other CHEMKIN(R) Libraries are Copyright (c) 1997-2013
Reaction Design. All rights reserved.

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))

Constant pressure and enthalpy problem.


Calling SUBROUTINE EQUIL

LOGICAL
INTEGER
REAL
CHARACTER

WORKING SPACE REQUIREMENTS


PROVIDED
REQUIRED
0
0
3050
3050
14027
14027
28
28

This problem requires


MIXTURE:
P (atm)
T (K)
V (cm3/gm)
H (erg/gm)
U (erg/gm)
S (erg/gm-K)
W (gm/mol)
Mol Fractions
C3H8
O2
N2
CO2
H2O
CO
H2
CH4

0.107MB of memory for the REAL array.

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

Total CPUtime: 1 second or less

*****************************************************************
*
CHEMKIN Release 10141
*
*
EQUIL Application
*
*
CHEMKIN INTERFACE FOR STANJAN
*
* Copyright(c) 1997-2013 Reaction Design. All Rights Reserved. *
*****************************************************************

LOGICAL
INTEGER
REAL
CHARACTER

WORKING SPACE REQUIREMENTS


PROVIDED
REQUIRED
1
0
3397
3397
14919
14919
93
93

This problem requires

0.114MB of memory for the REAL array.

Initializing CHEMKIN Gas-phase Library a component of CHEMKIN Release


10141, Build date: Jul 8, 2015
This and All Other CHEMKIN(R) Libraries are Copyright (c) 1997-2013
Reaction Design. All rights reserved.

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))

Constant pressure and enthalpy problem.


Calling SUBROUTINE EQUIL

LOGICAL
INTEGER
REAL
CHARACTER

WORKING SPACE REQUIREMENTS


PROVIDED
REQUIRED
0
0
3050
3050
14027
14027
28
28

This problem requires


MIXTURE:
P (atm)
T (K)
V (cm3/gm)
H (erg/gm)
U (erg/gm)
S (erg/gm-K)
W (gm/mol)
Mol Fractions
C3H8
O2
N2
CO2
H2O
CO
H2
CH4
NO

0.107MB of memory for the REAL array.

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

Total CPUtime: 1 second or less

*****************************************************************
*
CHEMKIN Release 10141
*
*
EQUIL Application
*
*
CHEMKIN INTERFACE FOR STANJAN
*
* Copyright(c) 1997-2013 Reaction Design. All Rights Reserved. *
*****************************************************************

LOGICAL
INTEGER
REAL
CHARACTER

WORKING SPACE REQUIREMENTS


PROVIDED
REQUIRED
1
0
3397
3397
14919
14919
93
93

This problem requires

0.114MB of memory for the REAL array.

Initializing CHEMKIN Gas-phase Library a component of CHEMKIN Release


10141, Build date: Jul 8, 2015
This and All Other CHEMKIN(R) Libraries are Copyright (c) 1997-2013
Reaction Design. All rights reserved.

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))

Constant pressure and enthalpy problem.


Calling SUBROUTINE EQUIL

LOGICAL
INTEGER
REAL
CHARACTER

WORKING SPACE REQUIREMENTS


PROVIDED
REQUIRED
0
0
3050
3050
14027
14027
28
28

This problem requires


MIXTURE:
P (atm)
T (K)
V (cm3/gm)
H (erg/gm)
U (erg/gm)
S (erg/gm-K)
W (gm/mol)
Mol Fractions
C3H8
O2
N2
CO2
H2O
CO
H2
OH
O
H
CH4
NO

0.107MB of memory for the REAL array.

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

Total CPUtime: 1 second or less

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

Allowable product species

Manual, with variable cp


Chemkin
Chemkin
Chemkin
Chemkin
Chemkin

CO2, H2O, O2, N2


CO2, H2O, O2, N2
CO2, H2O, O2, N2, CO, H2
CO2, H2O, O2, N2, CO, H2, NO
CO2, H2O, O2, N2, CO, H2, NO, O, H, OH
All 28 in chem.inp (not required)

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).

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