Phase Equilibria

Alexandre C. Dimian, Costin S. Bildea, Anton A. Kiss

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Selecting the suitable thermodynamic model and supplying the adequate parameters is a key step in solving a simulation-aided design problem. This chapter reviews the fundamentals of phase equilibria in process simulation. Besides the methods based on equations of state and liquid activity models, new efficient tools based on molecular simulation and quantum mechanics are presented. Special attention is paid to the regression of model parameters from experimental data. A guide for selecting a suitable thermodynamic method ends up the chapter.

Original languageEnglish
Pages (from-to)201-251
Number of pages51
JournalComputer Aided Chemical Engineering
Volume35
DOIs
Publication statusPublished - 2014

Fingerprint

Phase equilibria
Thermodynamics
Quantum theory
Equations of state
Liquids

Keywords

  • Activity models
  • Equations of state
  • Experimental data
  • Model parameters
  • Non-ideality
  • Phase equilibrium
  • Thermodynamic methods
  • Thermodynamics

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

Dimian, A. C., Bildea, C. S., & Kiss, A. A. (2014). Phase Equilibria. Computer Aided Chemical Engineering, 35, 201-251. https://doi.org/10.1016/B978-0-444-62700-1.00006-1

Phase Equilibria. / Dimian, Alexandre C.; Bildea, Costin S.; Kiss, Anton A.

In: Computer Aided Chemical Engineering, Vol. 35, 2014, p. 201-251.

Research output: Contribution to journalArticle

Dimian, AC, Bildea, CS & Kiss, AA 2014, 'Phase Equilibria', Computer Aided Chemical Engineering, vol. 35, pp. 201-251. https://doi.org/10.1016/B978-0-444-62700-1.00006-1
Dimian, Alexandre C. ; Bildea, Costin S. ; Kiss, Anton A. / Phase Equilibria. In: Computer Aided Chemical Engineering. 2014 ; Vol. 35. pp. 201-251.
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