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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).