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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 7. Ternary Mixtures

Published

Author(s)

Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeongwon J. Kang, 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 paper describes the first application of this concept to the evaluation of thermophysical properties for ternary chemical systems. The method is based on construction of Redlich-Kister type equations for individual properties (excess volume/density, thermal conductivity, viscosity, surface tension, and enthalpy of mixing) and activity coefficient models for phase equilibrium properties (vapor-liquid and liquid –liquid equilibrium). Constructed models are based on property models for the pure component and three binary subsystems evaluated on demand through the TDE software algorithms. All models are described in detail, and extensions to the class structure of the program are provided. Reliable evaluation of properties for the binary subsystems is essential for successful property evaluations for ternary systems, and algorithms are described to aide appropriate parameter selection and fitting for the implemented activity coefficient models (NRTL, Wilson, Van Laar, Redlich-Kister, UNIQUAC). Novel features of the user interface are shown, and directions for future enhancements are outlined.
Citation
Journal of Chemical Information and Modeling
Volume
52

Keywords

dynamic data evaluation, NIST ThermoData Engine, phase equilibrium, thermodynamics, thermophysical properties

Citation

Diky, V. , Chirico, R. , Muzny, C. , Kazakov, A. , Kroenlein, K. , Magee, J. , Abdulagatov, I. , Kang, J. and Frenkel, M. (2012), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 7. Ternary Mixtures, Journal of Chemical Information and Modeling, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=909454 (Accessed February 23, 2024)
Created January 27, 2012, Updated June 2, 2021