CHEMKIN2. General Gas-Phase Chemical Kinetics
- Sandia National Labs., Livermore, CA (United States)
CHEMKIN is a high-level tool for chemists to use to describe arbitrary gas-phase chemical reaction mechanisms and systems of governing equations. It remains, however, for the user to select and implement a solution method; this is not provided. It consists of two major components: the Interpreter and the Gas-phase Subroutine Library. The Interpreter reads a symbolic description of an arbitrary, user-specified chemical reaction mechanism. A data file is generated which forms a link to the Gas-phase Subroutine Library, a collection of about 200 modular subroutines which may be called to return thermodynamic properties, chemical production rates, derivatives of thermodynamic properties, derivatives of chemical production rates, or sensitivity parameters. Both single and double precision versions of CHEMKIN are included. Also provided is a set of FORTRAN subroutines for evaluating gas-phase transport properties such as thermal conductivities, viscosities, and diffusion coefficients. These properties are an important part of any computational simulation of a chemically reacting flow. The transport properties subroutines are designed to be used in conjunction with the CHEMKIN Subroutine Library. The transport properties depend on the state of the gas and on certain molecular parameters. The parameters considered are the Lennard-Jones potential well depth and collision diameter, the dipole moment, the polarizability, and the rotational relaxation collision number.
- Research Organization:
- Sandia Labs., Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Energy Research, Washington, DC (United States)
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 145585
- Report Number(s):
- ESTSC-000188IBMPC00
- Resource Relation:
- Other Information: DN: The single and double precision polynomial fitting subroutines and associated error handling subroutines are from the Version 8.1 Sandia Mathematical Program Library.; PBD: 24 Jan 1992
- Country of Publication:
- United States
- Language:
- English
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