The NVT plus test particle method for the determination of the vapour-liquid equilibria of pure fluids

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Abstract

A new, NVT plus test particle, method is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is an adaptation of our extended NpT plus test particle method to the canonical ensemble. It is based on Taylor expansions of the βμ and p functions with respect to both ρ{variant} and β. The algori hm enables the derivation of the equilibrium data in a certain temperature range from a pair of NVT raw simulations. The method was tested at a few points of state on a Lennard-Jones fluid.

Original languageEnglish
Pages (from-to)214-220
Number of pages7
JournalChemical Physics Letters
Volume246
Issue number3
DOIs
Publication statusPublished - Nov 24 1995

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

ASJC Scopus subject areas

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

Cite this

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abstract = "A new, NVT plus test particle, method is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is an adaptation of our extended NpT plus test particle method to the canonical ensemble. It is based on Taylor expansions of the βμ and p functions with respect to both ρ{variant} and β. The algori hm enables the derivation of the equilibrium data in a certain temperature range from a pair of NVT raw simulations. The method was tested at a few points of state on a Lennard-Jones fluid.",
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AU - Szalai, I.

AU - Liszi, J.

AU - Boda, D.

PY - 1995/11/24

Y1 - 1995/11/24

N2 - A new, NVT plus test particle, method is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is an adaptation of our extended NpT plus test particle method to the canonical ensemble. It is based on Taylor expansions of the βμ and p functions with respect to both ρ{variant} and β. The algori hm enables the derivation of the equilibrium data in a certain temperature range from a pair of NVT raw simulations. The method was tested at a few points of state on a Lennard-Jones fluid.

AB - A new, NVT plus test particle, method is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is an adaptation of our extended NpT plus test particle method to the canonical ensemble. It is based on Taylor expansions of the βμ and p functions with respect to both ρ{variant} and β. The algori hm enables the derivation of the equilibrium data in a certain temperature range from a pair of NVT raw simulations. The method was tested at a few points of state on a Lennard-Jones fluid.

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JF - Chemical Physics Letters

SN - 0009-2614

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