Thermo data engine (TDE) software implementation of the dynamic data evaluation concept. 7. ternary mixtures

Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Kenneth Kroenlein, Joseph W. Magee, Ilmutdin Abdulagatov, Jeong Won Kang, Michael Frenkel

Research output: Contribution to journalArticle

22 Citations (Scopus)

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 involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity coefficient models for phase equilibrium properties (vapor-liquid and liquid-liquid equilibrium). Constructed ternary models are based on those for the three 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 aid appropriate parameter selection and fitting for the implemented activity coefficient models (NRTL, Wilson, Van Laar, Redlich-Kister, and UNIQUAC). Two activity coefficient models based on group contributions (originalUNIFAC and NIST-KT-UNIFAC) are also implemented. Novel features of the user interface are shown, and directions for future enhancements are outlined.

Original languageEnglish
Pages (from-to)260-276
Number of pages17
JournalJournal of Chemical Information and Modeling
Volume52
Issue number1
DOIs
Publication statusPublished - 2012 Jan 23

Fingerprint

data analysis
Engines
Activity coefficients
subsystem
Liquids
evaluation
Ternary systems
user interface
Phase equilibria
User interfaces
Surface tension
Enthalpy
Thermal conductivity
Thermodynamic properties
Vapors
software
Viscosity
demand
Group

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

Cite this

Diky, V., Chirico, R. D., Muzny, C. D., Kazakov, A. F., Kroenlein, K., Magee, J. W., ... Frenkel, M. (2012). Thermo data engine (TDE) software implementation of the dynamic data evaluation concept. 7. ternary mixtures. Journal of Chemical Information and Modeling, 52(1), 260-276. https://doi.org/10.1021/ci200456w

Thermo data engine (TDE) software implementation of the dynamic data evaluation concept. 7. ternary mixtures. / Diky, Vladimir; Chirico, Robert D.; Muzny, Chris D.; Kazakov, Andrei F.; Kroenlein, Kenneth; Magee, Joseph W.; Abdulagatov, Ilmutdin; Kang, Jeong Won; Frenkel, Michael.

In: Journal of Chemical Information and Modeling, Vol. 52, No. 1, 23.01.2012, p. 260-276.

Research output: Contribution to journalArticle

Diky, V, Chirico, RD, Muzny, CD, Kazakov, AF, Kroenlein, K, Magee, JW, Abdulagatov, I, Kang, JW & Frenkel, M 2012, 'Thermo data engine (TDE) software implementation of the dynamic data evaluation concept. 7. ternary mixtures', Journal of Chemical Information and Modeling, vol. 52, no. 1, pp. 260-276. https://doi.org/10.1021/ci200456w
Diky, Vladimir ; Chirico, Robert D. ; Muzny, Chris D. ; Kazakov, Andrei F. ; Kroenlein, Kenneth ; Magee, Joseph W. ; Abdulagatov, Ilmutdin ; Kang, Jeong Won ; Frenkel, Michael. / Thermo data engine (TDE) software implementation of the dynamic data evaluation concept. 7. ternary mixtures. In: Journal of Chemical Information and Modeling. 2012 ; Vol. 52, No. 1. pp. 260-276.
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