ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 9. Extensible Thermodynamic Constraints for Pure Compounds and New Model Developments

Published

November 18, 2013

Author(s)

Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Joe W. Magee, Ilmutdin M. Abdulagatov, Michael D. Frenkel

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property evaluations, particularly for pure compounds. It is shown that selection of appropriate program architecture supports improvement of the quality of the on-demand property evaluations through application of a readily extensible collection of constraints. The basis and implementation for other enhancements to TDE are described briefly. Other enhancements include, (1) implementation of model-validity enforcement for specific equations that can provide unphysical results if unconstrained, (2) newly refined group-contribution parameters for estimation of enthalpies of formation for pure compounds containing carbon, hydrogen, and oxygen, (3) implementation of an enhanced group-contribution method (NIST-Modified UNIFAC) in TDE for improved estimation of phase equilibrium properties for binary mixtures; (4) tools for mutual validation of ideal-gas properties derived through statistical calculations and those derived independently through combination of experimental thermodynamic results; (5) improvements in program reliability and function that stem directly from the recent re-design of the TRC-SOURCE database of experimental property values; and (6) implementation of the Peng-Robinson equation of state for binary mixtures, which allows for critical evaluation of mixtures involving supercritical components. Planned future developments are summarized.

Citation

Journal of Chemical Information and Modeling

Volume

53

Issue

12

Pub Type

Journals

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DOI Link

Keywords

thermophysical properties, critical evaluation, dynamic data evaluation, ThermoData Engine

Citation

Diky, V. , Chirico, R. , Muzny, C. , Kazakov, A. , Kroenlein, K. , Magee, J. , Abdulagatov, I. and Frenkel, M. (2013), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 9. Extensible Thermodynamic Constraints for Pure Compounds and New Model Developments, Journal of Chemical Information and Modeling, [online], https://doi.org/10.1021/ci4005699 (Accessed April 20, 2024)