Generalised Computational Methods in Thermodynamics

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

Research output: Contribution to journalArticle

Abstract

Thermodynamics is an essential tool used today for analysis and design by process simulation. The chapter describes generalised computational methods and thermodynamic modelling. The network of thermodynamic relations makes possible to navigate between different properties, mostly not accessible by measurements, only on the basis of limited experimental information. The general conditions of chemical and phase equilibrium are presented. A distinct section is devoted to the equations of state, particularly of cubic type with predictive capabilities, as well as to new methods based on molecular modelling. The final section describes methods for generating charts and tables for various properties.

Original languageEnglish
Pages (from-to)157-200
Number of pages44
JournalComputer Aided Chemical Engineering
Volume35
DOIs
Publication statusPublished - 2014

Fingerprint

Computational methods
Thermodynamics
Molecular modeling
Equations of state
Phase equilibria

Keywords

  • Chemical equilibrium
  • Chemical thermodynamics
  • Equations of state
  • Phase equilibrium

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

Generalised Computational Methods in Thermodynamics. / Dimian, Alexandre C.; Bildea, Costin S.; Kiss, Anton A.

In: Computer Aided Chemical Engineering, Vol. 35, 2014, p. 157-200.

Research output: Contribution to journalArticle

Dimian, Alexandre C. ; Bildea, Costin S. ; Kiss, Anton A. / Generalised Computational Methods in Thermodynamics. In: Computer Aided Chemical Engineering. 2014 ; Vol. 35. pp. 157-200.
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