A molecular-based equation of state for process engineering

Lourdes F. Vaga, Josep C. Pàmies, Fèlix Llovell, Carmelo Herdes, Daniel Duque, Rosa M. Marcos

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We outline here some of the steps we are taking towards the development of reliable tools for quantitative predictions of thermodynamic properties of complex fluids with equations based on statistical mechanics. The long term objective is to provide a user-friendly computer code and a wide database of molecular parameters for different compounds, able to be implemented in a process simulator. We have observed that the keys of the success when using molecular modelling tools for predictions rely on the selection of the appropriate model, representative of the molecular structure, and the use of physically meaningful molecular parameters.

Original languageEnglish
Pages (from-to)505-510
Number of pages6
JournalComputer Aided Chemical Engineering
Volume20
DOIs
Publication statusPublished - 2005

Fingerprint

Process engineering
Equations of state
Statistical mechanics
Molecular modeling
Molecular structure
Thermodynamic properties
Simulators
Fluids

Keywords

  • molecular modelling
  • quantitative predictions
  • SAFT-type equations

Cite this

A molecular-based equation of state for process engineering. / Vaga, Lourdes F.; Pàmies, Josep C.; Llovell, Fèlix; Herdes, Carmelo; Duque, Daniel; Marcos, Rosa M.

In: Computer Aided Chemical Engineering, Vol. 20, 2005, p. 505-510.

Research output: Contribution to journalArticle

Vaga, Lourdes F. ; Pàmies, Josep C. ; Llovell, Fèlix ; Herdes, Carmelo ; Duque, Daniel ; Marcos, Rosa M. / A molecular-based equation of state for process engineering. In: Computer Aided Chemical Engineering. 2005 ; Vol. 20. pp. 505-510.
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