ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 4. Chemical Reactions

Published

November 30, 2009

Author(s)

Robert D. Chirico, Vladimir Diky, Andrei F. Kazakov, Chris D. Muzny, Michael D. Frenkel

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and the thermodynamic equilibrium constants. Details of key considerations in the critical evaluation of enthalpies of formation and standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and underlying pure-component properties. Derivation of pure-component enthalpies of formation and standard entropies through use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.

Citation

Journal of Chemical Information and Modeling

Volume

49

Pub Type

Journals

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Keywords

thermodynamic properties, dynamic data evaluation, chemical reactions

Citation

Chirico, R. , Diky, V. , Kazakov, A. , Muzny, C. and Frenkel, M. (2009), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 4. Chemical Reactions, Journal of Chemical Information and Modeling, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=903612 (Accessed April 26, 2024)