Input:
Pressure = 1 atm
Temp = 300K
Reactant: CH4 1.0
Reactant: O2 2.0
Constant Pressure and Enthalpy
Checked box to include COMBUSTION-SET-1
Output:
**************************************************************
* CHEMKIN Collection Release 3.7 *
* CHEM Application *
* GAS-PHASE MECHANISM INTERPRETER *
* Copyright 1997-2002 Reaction Design. All Rights Reserved. *
**************************************************************
--------------------
ELEMENTS ATOMIC
CONSIDERED WEIGHT
--------------------
1. C 12.0112
2. H 1.00797
3. O 15.9994
--------------------
-------------------------------------------------------------------------------
C
P H
H A
A R
SPECIES S G MOLECULAR TEMPERATURE ELEMENT COUNT
CONSIDERED E E WEIGHT LOW HIGH C H O
-------------------------------------------------------------- NAME
1.H2CCHO_2A" G 0 43.04561 300 4000 2 3 1 H2CCHO 2A"
2.H2CCOH_HOCC_CIS G 0 43.04561 300 4000 2 3 1 H2CCOH HOCC CIS
3.CH3CO_HCCO_CIS_2 G 0 43.04561 300 4000 2 3 1 CH3CO HCCO CIS 2A'
4.CH2CHCCH2_CS G 0 53.08445 300 4000 4 5 0 CH2CHCCH2 CS
5.H2CCCCH G 0 51.06851 300 4000 4 3 0 H2CCCCH
6.HCCHCCH_HCCH_CIS G 0 51.06851 300 4000 4 3 0 HCCHCCH HCCH CIS
7.C5H6_CYCLOPENTAD G 0 66.10357 300 4000 5 6 0 C5H6 CYCLOPENTADIENE
8.C5H5_CYCLOPENTAD G 0 65.09560 300 4000 5 5 0 C5H5 CYCLOPENTADIENYL
9.CH2CHCHCH_2A'_CC G 0 53.08445 300 4000 4 5 0 CH2CHCHCH 2A' CCCC TRANS HCCH CIS
10.C6H7_2B1 G 0 79.12269 300 4000 6 7 0 C6H7 2B1
11.HCCCH_3B G 0 38.04939 300 4000 3 2 0 HCCCH 3B
12.C5H3_H2CCCCCH_2A G 0 63.07966 300 4000 5 3 0 C5H3 H2CCCCCH 2A'
13.C5H3_2B1_HCCCHCC G 0 63.07966 300 4000 5 3 0 C5H3 2B1 HCCCHCCH
14.HCCOH_ETHYNOL G 0 42.03764 300 4000 2 2 1 HCCOH ETHYNOL
15.C6H6_METHYLENE-C G 0 78.11472 300 4000 6 6 0 C6H6 METHYLENE-CYCLOPENTADIENE
16.C6H5OH G 0 94.11412 300 4000 6 6 1 C6H5OH
17.C6H5O_PHENOXY G 0 93.10615 300 4000 6 5 1 C6H5O PHENOXY
18.ORTHO-BENZYNE,_1 G 0 76.09878 300 4000 6 4 0 ORTHO-BENZYNE, 1A1
19.C6H5 G 0 77.10675 300 4000 6 5 0 C6H5
20.CH3CHCH_PROP-1-E G 0 41.07330 300 4000 3 5 0 CH3CHCH PROP-1-ENYL HC=CH CIS 2A'
21.CH2CHCH2_PROP-2- G 0 41.07330 300 4000 3 5 0 CH2CHCH2 PROP-2-ENYL C2v 2A2
22.CH3CCH2_1-METHYL G 0 41.07330 300 4000 3 5 0 CH3CCH2 1-METHYL-ETHENYL CS 2A'
23.H2CCCH_2-PROPYNY G 0 39.05736 300 4000 3 3 0 H2CCCH 2-PROPYNYL C2v 2B2
24.HCCH G 0 26.03824 300 4000 2 2 0 HCCH
25.C2H4 G 0 28.05418 300 4000 2 4 0 C2H4
26.CH3CHO_HCCO_cis G 0 44.05358 300 4000 2 4 1 CH3CHO HCCO CIS
27.CH3CH2OO_CCOO_tr G 0 61.06095 300 4000 2 5 2 CH3CH2OO CCOO TRANS
28.CH2_singlet G 0 14.02709 300 4000 1 2 0 CH2 SINGLET
29.CH4 G 0 16.04303 300 4000 1 4 0 CH4
30.CO2 G 0 44.00995 300 4000 1 0 2 CO2
31.CH3OO_2A"_HCOO_T G 0 47.03386 300 4000 1 3 2 CH3OO 2A" HCOO TRANS
32.CH2CCH2_3A2_C2V G 0 40.06533 300 4000 3 4 0 CH2CCH2 3A2 C2v PLANAR
33.CH2_3B1 G 0 14.02709 300 4000 1 2 0 CH2 3B1
34.h_2s G 0 1.00797 300 4000 0 1 0 H 2s
35.C_3P G 0 12.01115 300 4000 1 0 0 C 3P
36.O_3P G 0 15.99940 300 4000 0 0 1 O 3P
37.H20 G 0 18.01534 300 4000 0 2 1 HOH
38.HOO_2A" G 0 33.00677 300 4000 0 1 2 HOO 2A"
39.H2 G 0 2.01594 300 4000 0 2 0 H2
40.CH3 G 0 15.03506 300 4000 1 3 0 CH3
41.HCO G 0 29.01852 300 4000 1 1 1 HCO
42.C2_3PIU G 0 24.02230 300 4000 2 0 0 C2 3PIU
43.O2_3SIG- G 0 31.99880 300 4000 0 0 2 O2 3SIG-
44.C2H5 G 0 29.06215 300 4000 2 5 0 C2H5
45.C2H3 G 0 27.04621 300 4000 2 3 0 C2H3
46.H3CCCH G 0 40.06533 300 4000 3 4 0 H3CCCH
47.CH3CHCH2_HCCC_CI G 0 42.08127 300 4000 3 6 0 CH3CHCH2 HCCC CIS
48.HCCCCH G 0 50.06054 300 4000 4 2 0 HCCCCH
49.CH2CHCCH_BUT-1-Y G 0 52.07648 300 4000 4 4 0 CH2CHCCH BUT-1-YN-3-ENE PLANAR CS
50.CH2CHCHCH2_TRANS G 0 54.09242 300 4000 4 6 0 CH2CHCHCH2 TRANS-1,3-BUTADIENE C2h
51.C2H6_STAGGERED_S G 0 30.07012 300 4000 2 6 0 C2H6 STAGGERED Sig. = 6
52.HOOH G 0 34.01474 300 4000 0 2 2 HOOH
53.CH3OH_TRANS G 0 32.04243 300 4000 1 4 1 CH3OH TRANS
54.CH3OOH_STAGGERED G 0 48.04183 300 4000 1 4 2 CH3OOH STAGGERED
55.O=CH-CH=O_GLYOXA G 0 58.03704 300 4000 2 2 2 O=CH-CH=O GLYOXAL TRANSS C2v
56.BUTADIENONE,_C2V G 0 66.05994 300 4000 4 2 1 BUTADIENONE, C2V
57.H2CO G 0 30.02649 300 4000 1 2 1 H2CO
58.HCCO_2A" G 0 41.02967 300 4000 2 1 1 HCCO 2A"
59.C2O_TRIPLET G 0 40.02170 300 4000 2 0 1 C2O TRIPLET
60.H2COH G 0 31.03446 300 4000 1 3 1 H2COH
61.oh G 0 17.00737 300 4000 0 1 1 OH
62.c2h_2sig+ G 0 25.03027 300 4000 2 1 0 C2H 2SIG+
63.ch2co_ketene G 0 42.03764 300 4000 2 2 1 CH2CO ketene
64.CO G 0 28.01055 300 4000 1 0 1 CO
-------------------------------------------------------------------------------
NO ERRORS FOUND ON INPUT:
WORKING SPACE REQUIREMENTS ARE
INTEGER: 577
REAL: 1548
CHARACTER: 67
Total CPUtime: Less than 1 second
**************************************************************
* CHEMKIN Collection Release 3.7 *
* EQUIL Application *
* CHEMKIN INTERFACE FOR STANJAN *
* Copyright 1997-2002 Reaction Design. All Rights Reserved. *
**************************************************************
WORKING SPACE REQUIREMENTS
PROVIDED REQUIRED
INTEGER 14494 14494
REAL 70670 70670
CHARACTER 199 199
Initializing CHEMKIN Gas-phase Library, a component of CHEMKIN Release 3.7.
This and All Other CHEMKIN Libraries are Copyright (C) 1997-2002 Reaction Design.
KEYWORD INPUT
REAC H2CCHO_2A" 0
REAC H2CCOH_HOCC_CIS 0
REAC CH3CO_HCCO_CIS_2 0
REAC CH2CHCCH2_CS 0
REAC H2CCCCH 0
REAC HCCHCCH_HCCH_CIS 0
REAC C5H6_CYCLOPENTAD 0
REAC C5H5_CYCLOPENTAD 0
REAC CH2CHCHCH_2A'_CC 0
REAC C6H7_2B1 0
REAC HCCCH_3B 0
REAC C5H3_H2CCCCCH_2A 0
REAC C5H3_2B1_HCCCHCC 0
REAC HCCOH_ETHYNOL 0
REAC C6H6_METHYLENE-C 0
REAC C6H5OH 0
REAC C6H5O_PHENOXY 0
REAC ORTHO-BENZYNE,_1 0
REAC C6H5 0
REAC CH3CHCH_PROP-1-E 0
REAC CH2CHCH2_PROP-2- 0
REAC CH3CCH2_1-METHYL 0
REAC H2CCCH_2-PROPYNY 0
REAC HCCH 0
REAC C2H4 0
REAC CH3CHO_HCCO_cis 0
REAC CH3CH2OO_CCOO_tr 0
REAC CH2_singlet 0
REAC CH4 1.0
REAC CO2 0
REAC CH3OO_2A"_HCOO_T 0
REAC CH2CCH2_3A2_C2V 0
REAC CH2_3B1 0
REAC h_2s 0
REAC C_3P 0
REAC O_3P 0
REAC H20 0
REAC HOO_2A" 0
REAC H2 0
REAC CH3 0
REAC HCO 0
REAC C2_3PIU 0
REAC O2_3SIG- 2.0
REAC C2H5 0
REAC C2H3 0
REAC H3CCCH 0
REAC CH3CHCH2_HCCC_CI 0
REAC HCCCCH 0
REAC CH2CHCCH_BUT-1-Y 0
REAC CH2CHCHCH2_TRANS 0
REAC C2H6_STAGGERED_S 0
REAC HOOH 0
REAC CH3OH_TRANS 0
REAC CH3OOH_STAGGERED 0
REAC O=CH-CH=O_GLYOXA 0
REAC BUTADIENONE,_C2V 0
REAC H2CO 0
REAC HCCO_2A" 0
REAC C2O_TRIPLET 0
REAC H2COH 0
REAC oh 0
REAC c2h_2sig+ 0
REAC ch2co_ketene 0
REAC CO 0
HP
TEMP 300
TEST 2000
PRES 1
END
Constant pressure and enthalpy problem.
WORKING SPACE REQUIREMENTS
PROVIDED REQUIRED
INTEGER 13850 13850
REAL 68855 68855
CHAR 64 64
MIXTURE: INITIAL STATE: EQUILIBRIUM STATE:
P (atm) 1.0000E+00 1.0000E+00
T (K) 3.0000E+02 3.1924E+03
V (cm3/gm) 9.2268E+02 1.2133E+04
H (erg/gm) -9.3181E+09 -9.3181E+09
U (erg/gm) -1.0253E+10 -2.1612E+10
S (erg/gm-K) 7.6365E+07 1.3428E+08
W (gm/mol) 2.6680E+01 2.1589E+01
Mol Fractions
CH4 3.3333E-01 3.6795E-14 CH4
CO2 0.0000E+00 8.7571E-02 CO2
CH2_3B1 0.0000E+00 4.5668E-12 CH2 3B1
h_2s 0.0000E+00 6.5016E-02 H 2s
C_3P 0.0000E+00 2.2548E-11 C 3P
O_3P 0.0000E+00 2.6065E-02 O 3P
H20 0.0000E+00 4.3097E-01 HOH
HOO_2A" 0.0000E+00 4.9806E-05 HOO 2A"
H2 0.0000E+00 4.8837E-02 H2
CH3 0.0000E+00 5.8434E-12 CH3
HCO 0.0000E+00 6.6118E-07 HCO
O2_3SIG- 6.6667E-01 1.0512E-01 O2 3SIG-
HOOH 0.0000E+00 1.4603E-06 HOOH
H2CO 0.0000E+00 3.4228E-09 H2CO
oh 0.0000E+00 5.4214E-02 OH
CO 0.0000E+00 1.8215E-01 CO
Total CPUtime: Less than 1 second
--------------------------------------------------------------------------------
Mol Fractions (by final fractional amount)
H20 0.0000E+00 4.3097E-01 HOH
CO 0.0000E+00 1.8215E-01 CO
O2_3SIG- 6.6667E-01 1.0512E-01 O2 3SIG-
CO2 0.0000E+00 8.7571E-02 CO2
h_2s 0.0000E+00 6.5016E-02 H 2s
oh 0.0000E+00 5.4214E-02 OH
H2 0.0000E+00 4.8837E-02 H2
O_3P 0.0000E+00 2.6065E-02 O 3P
HOO_2A" 0.0000E+00 4.9806E-05 HOO 2A"
HOOH 0.0000E+00 1.4603E-06 HOOH
HCO 0.0000E+00 6.6118E-07 HCO
H2CO 0.0000E+00 3.4228E-09 H2CO
C_3P 0.0000E+00 2.2548E-11 C 3P
CH3 0.0000E+00 5.8434E-12 CH3
CH2_3B1 0.0000E+00 4.5668E-12 CH2 3B1
CH4 3.3333E-01 3.6795E-14 CH4
--------------------------------------------------------------------------------
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