Gas Thermodynamic Data in
Polynomial form for Combustion and Air Pollution Use
The AETDD/THERMODYNAMICS database includes the following files:
The explanation text file from the original ftp server
This is the Introductory chapter of the last printed report in .pdf format. It explains the content format and use of the tables that are included in ascii format files.
This is an updated electronic copy of the Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion with Updates from Active Thermochemical Tables (report TAE 960 Table 4). It includes ideal gas thermodynamic data in polynomial form, for species used in combustion and air pollution. The second line states the last month of update. In the following paragraphs printed report is listed.
In case of discrepancy between the printed material and the file, the file should be considered as more accurate. This file is not fit for computer use because of the comments preceding most of the species.
For CHEMKIN users: Remove all the comment lines preceding each specie. Take care that the specie is listed the same way in your reaction list and at the beginning of line 1 of each specie. Erase the molecular weight starting with field 70 on the first line of the polynomial. Instead include the label 1000. in field 67-71 to show the temperature of crossing between the two polynomials of the species. Coefficient # 15 in line four of each specie, is not read by CHEMKIN and therefore it does not interfere with the program.
THERM.DAT (text file)
This is a copy of file BURCAT.THR prepared for CHEMKIN users. All comment were stripped.
hf.doc (MS Word file)
Enthalpy of formation, Heat content and Entropy at 298 K calculated from the polynomials
Pages from the report:
Alexander Burcat, Branco Ruscic: Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion with Updates from Active Thermochemical Tables, Report TAE960, 16th September 2005
CAPOLD.FOR (Fortran source
C CAP stands for Coefficients and Properties. It calculates
C thermodynamic functions, including delta H and log K from
C coefficients in the file BURCAT.THR. You should first get rid of
C the comments preceding the polynomials.
C In a way CAP is the reverse of PAC.
C For delta H and log K calculations, a file of data called
C ELEMENTS.DAT is necessary.
C The input file name appears in the OPEN command. A list of options and a
C temperature schedule need to be included ahead of the coefficient
C data. This information is used for the entire run. These two
C records must each end with a slash (/).
C Record one contains 5 possible character variables in single quotes
C with space and/or commas between them. They may be either all
C upper or all lower case. They contain the options as follows:
C 'logk' Include delta H and log K values with rounded thermo
C 'mfig' Do tables of thermo functions with many figures and no
C delta H and log K values.
C 'joules' Energy units for the output will be in joules or
C kilojoules. (JOULES is the default option)
C 'cal' Energy units for the output will be in calories or Kcal.
C 'nodim' Thermodynamic functions for a many-figured table will
C be dimensionless. (i.e. NODIM is only valid when used
C with MFIG)
C Record two gives the temperature schedule in the form of temperatures
C and temperature intervals. The even-numbered values are
C intervals to be used between the odd-numbered temperature values.
C The schedule will be used for the entire computer run.
C For each set of coefficients, CAP automatically
C limits the schedule according to the temperatures ranges given
C with the coefficients. Endpoints, 298.15, and transition points
C are automatically added if they are within the requested range.
C For transition points, values will be given for each phase at
C the common point. Up to 201 values may be given. They are
C read with a list-directed format. That is, values are given
C with either space or commas between them.
C Even numbered interval values must be included even
C if they are zero. Two adjacent commas will indicate a zero value.
C For example, to get the temperature set: 100,298.15,500,1000,1500,
C 2000,and 3000, the record might be as follows.
C 100,0,500,500. 2000,,3000./
C The following is a sample set for the two header records:
C 'mfig' 'LOGK' 'joules' 'cal' /
C 200,100,500,500,3000,1000,6000. /
C This should give both many-figured tables and rounded tables
C with delta H and log K for both sets of energy units, joules and
C calories. The temperature schedule should be 200 K every 100 K
C to 500 K, every 500 K to 3000 K, and every 1000 K to
C 6000 K with 298.15 inserted between 200 and 300 K. (i.e. 200,
The program was written in Fortran77 by Bonnie McBride. It does not compile with all DOS Fortran compilers, but it works well with LAHEY Fortran.
ELEMENTS.DAT (text file)
This is a file containing new form NASA polynomials for the
reference elements, to be used in order to calculate delta H of
formation and Log K with the CAP program.
BURCAT_THR.xml (XML file)
This is an XML file containing a snapshot of BURCAT.THR file
which facilitates automatic search for various information included
in the database.
Phyton program (directory)
Phyton is a special program to generate XML files at the user needs.
Files of the full old report in pdf format.
ERRORS ERRORS ERRORS
Nobody is perfect. Errors of any kind encountered with this package should be
Faculty of Aerospace Eng.
Technion - Israel Inst of Technology
Haifa 32000 Israel.
(AER Zero two Zero one @....)
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