Determination of vapour-liquid equilibria of two-centre Lennard-Jones fluids in the canonical ensemble

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Abstract

Vapour-liquid equilibrium data were determined for a two-centre Lennard-Jones fluid with reduced bond length L* = 0.505. The method used is based on the Taylor expansions of both the chemical potential and the pressure calculated by Monte Carlo simulation in the canonical ensemble. New phase coexistence data were obtained at rather low temperatures applying an independent simulation method for the calculation of the chemical potential. Thermodynamic consistency of the vapour pressures as well as the saturated vapour and liquid densities was confirmed on the basis of the Clausius-Clapeyron equation.

Original languageEnglish
Pages (from-to)1363-1367
Number of pages5
JournalBerichte der Bunsengesellschaft/Physical Chemistry Chemical Physics
Volume100
Issue number8
Publication statusPublished - 1996

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Chemical potential
Phase equilibria
Density of liquids
Density of gases
Fluids
Bond length
Vapor pressure
Thermodynamics
Temperature
Monte Carlo simulation

Keywords

  • Computer Experiments
  • Methods and Systems
  • Molecular Interactions
  • Phase Transitions
  • Statistical Mechanics

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

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abstract = "Vapour-liquid equilibrium data were determined for a two-centre Lennard-Jones fluid with reduced bond length L* = 0.505. The method used is based on the Taylor expansions of both the chemical potential and the pressure calculated by Monte Carlo simulation in the canonical ensemble. New phase coexistence data were obtained at rather low temperatures applying an independent simulation method for the calculation of the chemical potential. Thermodynamic consistency of the vapour pressures as well as the saturated vapour and liquid densities was confirmed on the basis of the Clausius-Clapeyron equation.",
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author = "T. Krist{\'o}f and J. Liszi and I. Szalai",
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T1 - Determination of vapour-liquid equilibria of two-centre Lennard-Jones fluids in the canonical ensemble

AU - Kristóf, T.

AU - Liszi, J.

AU - Szalai, I.

PY - 1996

Y1 - 1996

N2 - Vapour-liquid equilibrium data were determined for a two-centre Lennard-Jones fluid with reduced bond length L* = 0.505. The method used is based on the Taylor expansions of both the chemical potential and the pressure calculated by Monte Carlo simulation in the canonical ensemble. New phase coexistence data were obtained at rather low temperatures applying an independent simulation method for the calculation of the chemical potential. Thermodynamic consistency of the vapour pressures as well as the saturated vapour and liquid densities was confirmed on the basis of the Clausius-Clapeyron equation.

AB - Vapour-liquid equilibrium data were determined for a two-centre Lennard-Jones fluid with reduced bond length L* = 0.505. The method used is based on the Taylor expansions of both the chemical potential and the pressure calculated by Monte Carlo simulation in the canonical ensemble. New phase coexistence data were obtained at rather low temperatures applying an independent simulation method for the calculation of the chemical potential. Thermodynamic consistency of the vapour pressures as well as the saturated vapour and liquid densities was confirmed on the basis of the Clausius-Clapeyron equation.

KW - Computer Experiments

KW - Methods and Systems

KW - Molecular Interactions

KW - Phase Transitions

KW - Statistical Mechanics

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JO - Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics

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