ThermoData Engine (TDE): Software implementation of the dynamic data evaluation concept. 8. Properties of material streams and solvent design

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

Research output: Contribution to journalArticle

23 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 material streams involving any number of chemical components with assessment of uncertainties. 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 equilibrium). Multicomponent models are based on those for the pure-components and all binary subsystems evaluated on demand through the TDE software algorithms. Models are described in detail, and extensions to the class structure of the program are provided. Novel program features, such as ready identification of key measurements for subsystems that can reduce the combined uncertainty for a particular stream property, are described. In addition, new product-design features are described for selection of solvents for optimized crystal dissolution, separation of binary crystal mixtures, and solute extraction from a single-component solvent. Planned future developments are summarized.

Original languageEnglish
Pages (from-to)249-266
Number of pages18
JournalJournal of Chemical Information and Modeling
Volume53
Issue number1
DOIs
Publication statusPublished - 2013 Jan 28

ASJC Scopus subject areas

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

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    Diky, V., Chirico, R. D., Muzny, C. D., Kazakov, A. F., Kroenlein, K., Magee, J. W., Abdulagatov, I., Kang, J. W., Gani, R., & Frenkel, M. (2013). ThermoData Engine (TDE): Software implementation of the dynamic data evaluation concept. 8. Properties of material streams and solvent design. Journal of Chemical Information and Modeling, 53(1), 249-266. https://doi.org/10.1021/ci300470t