An extension of the NpT plus test particle method for the determination of the vapour-liquid equilibria of pure fluids

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Abstract

An extended version of the NpT plus test particle method of Lotfi, Vrabec and Fischer is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is based on the Taylor expansion of the function βμ with respect to both β and p. It enables the derivation of equilibrium data in a certain temperature range from a pair of raw simulations. The method was tested on the Lennard-Jones fluid using the Monte Carlo simulation method.

Original languageEnglish
Pages (from-to)140-145
Number of pages6
JournalChemical Physics Letters
Volume235
Issue number1-2
DOIs
Publication statusPublished - Mar 17 1995

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liquid-vapor equilibrium
Phase equilibria
Fluids
fluids
derivation
simulation
expansion
Temperature
temperature
Monte Carlo simulation

ASJC Scopus subject areas

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

Cite this

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abstract = "An extended version of the NpT plus test particle method of Lotfi, Vrabec and Fischer is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is based on the Taylor expansion of the function βμ with respect to both β and p. It enables the derivation of equilibrium data in a certain temperature range from a pair of raw simulations. The method was tested on the Lennard-Jones fluid using the Monte Carlo simulation method.",
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