Figure 7.11: Example fitdat.out file
shows the fitdat.out file that will be created if the DATA CHEM
input file discussed in DATA CHEM Input Format
is run through the FITDAT utility.
Figure 7.11: Example fitdat.out file
**************************************************************
* CHEMKIN Release 4.0 *
* FITDAT Application *
* Thermodynamic properties fitting program. *
* Copyright 1997-2002 Reaction Design. All Rights Reserved. *
**************************************************************
WORKING SPACE REQUIREMENTS
PROVIDED REQUIRED
INTEGER 112 112
REAL 9534 9534
Reading keyword data...
Setting SPEC name: OH
Setting ELEM # 1: O 1
Setting ELEM # 2: H 1
Setting H298: 9.320E+00 Kcal/mole
Setting TEMP # 1: 1.000E+03 K
End of keyword input for species OH
Species OH Fit:
OH O 1H 1 G 300.000 5000.000 1000.00 1
0.29446142E+01 0.91447172E-03-0.17338418E-06 0.95183610E-11 0.46042672E-15 2
0.38598718E+04 0.52419727E+01 0.35069641E+01 0.12114174E-02-0.44383205E-05 3
0.53991545E-08-0.19835349E-11 0.36200845E+04 0.18923732E+01 4
Reading keyword data...
End of input file...
Figure 7.12: Example fitdat.out file with more than two temperature ranges
shows example output that would result if the input discussed in DATA CHEM Input Format
is modified to include polynomial coefficients for more than two temperature ranges (for example, adding keyword line: TEMP 2500).
Figure 7.12: Example fitdat.out file with more than two temperature ranges
**************************************************************
* CHEMKIN Release 4.0 *
* FITDAT Application *
* Thermodynamic properties fitting program. *
* Copyright 1997-2002 Reaction Design. All Rights Reserved. *
**************************************************************
WORKING SPACE REQUIREMENTS
PROVIDED REQUIRED
INTEGER 112 112
REAL 9534 9534
Reading keyword data...
Setting SPEC name: OH
Setting ELEM # 1: O 1
Setting ELEM # 2: H 1
Setting H298: 9.320E+00 Kcal/mole
Setting TEMP # 1: 1.000E+03 K
Setting TEMP # 2: 2.500E+03 K
End of keyword input for species OH
Species OH Fit:
OH O 1H 1 G 300.000 5000.000 1
TEMP 300.000 1000.000 2500.000 5000.000
0.31521126E+01 0.77090695E-03-0.15393767E-06 0.13363294E-10-0.27768811E-15
0.36675921E+04 0.39045946E+01
0.34408417E+01-0.28167277E-03 0.83197801E-06-0.34404565E-09 0.44913015E-13
0.37077941E+04 0.26162167E+01
0.37729215E+01-0.61576963E-03-0.15821000E-06 0.13103019E-08-0.61722943E-12
0.35916670E+04 0.76556823E+00
Reading keyword data...
End of input file...