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Thermodynamic Data
Thermodynamic data are necessary for performing equilibrium chemistry
and finite-rate chemical kinetics calculations. These data typically
provide the thermodynamic properties (enthalpy, entropy, and specific heat)
of a species as a function of temperature. Computing and fitting
thermodynamic properties is a research activity in its own right. This
page aims to provide data available from public sources either directly
(in the form of downloadable files) or indirectly, as hyperlinks to other
sites.
Sources of Data
The primary source of thermodynamic species data is the JANAF tables:
JANAF Thermochemical Tables, 3rd edition, M.W. Chase Jr., C.A. Davies,
J.R. Davies, Jr., D.J. Fulrip, R.A. McDonald, and A.N. Syverud,
Journal of Physical and Chemical Reference Data, 14,
Supplement 1, 1985.
Several other databases are available in electronic format:
- One very useful compilation of data is from the
Technion, see
A. Burcat and B. McBride, "1997 Ideal Gas Thermodynamic Data for Combustion
and Air-Pollution Use", Technion Israel Institute of Technology,
Aerospace Engineering Report, TAE 804, 1997.
The latest version of this database is available by anonymous ftp
from
ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics. There is a web-based
mirror in Europe.
- The NASA Glenn (formerly Lewis) Research Center is also very active in
this area. Two versions of the NASA database, an
old format (360 kB) and a
new format (1.05 MB)
were provided by Bonnie McBride of NASA Lewis. These were presumably
based on:
S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex
Chemical Equilibrium Composition, Rocket Performance, Incident and Reflected
Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971.
B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for
Calculating Thermodynamic and Transport Properties of
Individual Species", NASA Report TM-4513, October 1993.
The new format file is discussed in
S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex
Chemical Equilibrium Compositions and Applications: I. Analysis", NASA
Reference Publication 1311, October 1994.
B.J. McBride and S. Gordon, "Computer Program for Calculation of Complex
Chemical Equilibrium Compositions and Applications: II. Users Manual and
Program Description", NASA Reference Publication 1311, June 1996.
- Here is a modified version of the NASA database that is compatible with the old CHEMKIN II
standard (contains all three temperatures on the first line of each set) and is
useful for generating Cantera .cti files by converting old Chemkin input files. The upper
bound is 6000 K for most of these sets so they are useful for shock and detonation
computations. Use this version as input data to create files that you will
convert to Cantera format using ck2cti.
- A modified version of the Gordon-McBride program and thermodynamic
data relevant to solid-vapor equilibrium for geologic materials is
available.
- The GRI reaction mechanism is distributed with a thermodynamic
database based on the Technion and NASA databases, and is available
at the GRI-Mech web site.
- Cantera format input (.cti) files
are available for selected mechanisms on the Shock
and Detonation Toolbox pages, as well as detailed instructions for converting legacy files.
File Formats
There are several prominent thermodynamic database file formats, and
variations of some of them. For instance, there are two NASA formats,
and the format used by the Chemkin library is a variation of one of those.
Stanjan can use two different file formats - one is formatted-text,
based on the JANAF data tables, and the other is unformatted-binary.
A summary of these file formats is given below:
Other Useful Resources
Links
References
- I. Barin, O. Knacke, "Thermochemical Properties of
Inorganic Substances", Springer-Verlag, Berlin (1973).
- I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of
Inorganic Substances: Supplement", Springer-Verlag, Berlin (1977).
- Ihsan Barin, "Thermochemical Data of Pure Substances, Parts I and II",
VCH (1989).
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