THERM: Thermodynamic property estimation for gas phase radicals and molecules
Tóm tắt
We have developed a computer code for an IBM PC/XT/AT or compatible which can be used to estimate, edit, or enter thermodynamic property data for gas phase radicals and molecules using Benson's group additivity method. The computer code is called THERM (THermo Estimation for Radicals and Molecules). All group contributions considered for a species are recorded and thermodynamic properties are generated in old NASA polynomial format for compatibility with the CHEMKIN reaction modeling code. In addition, listings are created in a format more convenient for thermodynamic, kinetic, and equilibrium calculations. Polynomial coefficients are valid from 300–5000 K using extrapolation methods based upon the harmonic oscillator model, an exponential function, or the Wilhoit polynomials. Properties for radical and biradical species are calculated by applying bond dissociation increments to a stable parent molecule to reflect loss of H atom. THERM contains a chemical reaction interpreter to calculate thermodynamic property changes for chemical reactions as functions of temperature. These include equilibrium constant, heat release (required heat, Δ
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