Phase equilibria of binary mixtures by molecular simulation and cubic equations of state

V. F. Cabral, R. R C Pinto, F. W. Tavares, M. Castier

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Molecular simulation data were used to study the performance of equations of state (EoS) and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rules has been shown to be very important for the satisfactory representation of molecular simulation data.

Original languageEnglish
Pages (from-to)149-161
Number of pages13
JournalBrazilian Journal of Chemical Engineering
Volume18
Issue number2
Publication statusPublished - Jun 2001
Externally publishedYes

Fingerprint

Binary mixtures
Equations of state
Phase equilibria
Monte Carlo methods
Thermodynamic properties
Vapors
Fluids
Liquids
Chemical analysis

Keywords

  • Combining rules
  • Equations of state and molecular simulation
  • Excess properties

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Phase equilibria of binary mixtures by molecular simulation and cubic equations of state. / Cabral, V. F.; Pinto, R. R C; Tavares, F. W.; Castier, M.

In: Brazilian Journal of Chemical Engineering, Vol. 18, No. 2, 06.2001, p. 149-161.

Research output: Contribution to journalArticle

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