Monte Carlo simulation of phase equilibria of aqueous systems

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Abstract

In this article, an overview of recent achievements in Monte Carlo molecular simulation of aqueous systems is presented. Semi-empirical two-body potential models introduced recently allow accurate representation of the pure water vapor-liquid equilibria, including the critical region. Furthermore, these models are used for the calculation of water-hydrocarbon low and high pressure phase equilibria. Efficient methodologies for the simulation of highly dense system(s) and systems of long chain molecules are discussed. In all cases, simulation results are compared against experimental data. Limitations of approximate molecular models are discussed.

Original languageEnglish
Pages (from-to)259-269
Number of pages11
JournalFluid Phase Equilibria
Volume183-184
DOIs
Publication statusPublished - 1 Jul 2001
Externally publishedYes

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Keywords

  • Aqueous mixtures
  • Expanded ensemble
  • Molecular models
  • Molecular simulation
  • Vapour-liquid equilibria

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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