ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3. Binary Mixtures

Published

February 24, 2009

Author(s)

Vladimir Diky, Robert D. Chirico, 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. The present paper describes the first application of this concept to the evaluation of thermophysical properties for binary chemical systems. Five activity-coefficient models have been implemented for representation of phase-equilibrium data (vapor-liquid, liquid-liquid, and solid-liquid equilibrium); NRTL, UNIQUAC, Van Laar, Margules/Redlich Kister, and Wilson. Implementation of these models in TDE is fully described. Extensions to the class structure of the program are described with emphasis on special features allowing close linkage between mixture and pure-components properties required for implementation of the models. Details of gas-phase models used in conjunction with the activity-coefficient models are shown. Initial implementation of the dynamic data evaluation concept for reactions is demonstrated with evaluation of enthalpies of formation for compounds containing carbon, hydrogen, oxygen, and nitrogen. Directions for future enhancements are outlined.

Citation

Journal of Chemical Information and Modeling

Volume

29

Issue

2

Pub Type

Journals

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Keywords

data evaluation, enthalpy of formation, phase equilibrium, thermodynamics, transport property

Citation

Diky, V. , Chirico, R. , Kazakov, A. , Muzny, C. and Frenkel, M. (2009), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3. Binary Mixtures, Journal of Chemical Information and Modeling, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=832396 (Accessed December 3, 2024)