Sensitivity analysis of the vapour-liquid phase equilibria of a model of liquid carbon disulphide

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Abstract

Sensitivity analysis of the vapour-liquid phase equilibrium properties of a three-centre Lennard-Jones model for liquid carbon disulphide was performed. The partial derivatives of the internal energies and densities with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the Gibbs ensemble using analytical formulas. The method is an efficient tool for refining effective intermolecular potentials by fitting to experimental saturation properties.

Original languageEnglish
Pages (from-to)263-272
Number of pages10
JournalZeitschrift fur Physikalische Chemie
Volume194
Issue number2
Publication statusPublished - 1996

Fingerprint

Carbon Disulfide
carbon disulfide
sensitivity analysis
Phase equilibria
Sensitivity analysis
liquid phases
Vapors
vapors
refining
Liquids
liquids
internal energy
Refining
Derivatives
saturation
simulation
Monte Carlo simulation

Keywords

  • Gibbs ensemble
  • Lennard-Jones fluid
  • Monte Carlo simulation
  • Parametric sensitivity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Sensitivity analysis of the vapour-liquid phase equilibria of a model of liquid carbon disulphide",
abstract = "Sensitivity analysis of the vapour-liquid phase equilibrium properties of a three-centre Lennard-Jones model for liquid carbon disulphide was performed. The partial derivatives of the internal energies and densities with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the Gibbs ensemble using analytical formulas. The method is an efficient tool for refining effective intermolecular potentials by fitting to experimental saturation properties.",
keywords = "Gibbs ensemble, Lennard-Jones fluid, Monte Carlo simulation, Parametric sensitivity",
author = "T. Krist{\'o}f and J. Liszi",
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language = "English",
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issn = "0942-9352",
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AU - Kristóf, T.

AU - Liszi, J.

PY - 1996

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N2 - Sensitivity analysis of the vapour-liquid phase equilibrium properties of a three-centre Lennard-Jones model for liquid carbon disulphide was performed. The partial derivatives of the internal energies and densities with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the Gibbs ensemble using analytical formulas. The method is an efficient tool for refining effective intermolecular potentials by fitting to experimental saturation properties.

AB - Sensitivity analysis of the vapour-liquid phase equilibrium properties of a three-centre Lennard-Jones model for liquid carbon disulphide was performed. The partial derivatives of the internal energies and densities with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the Gibbs ensemble using analytical formulas. The method is an efficient tool for refining effective intermolecular potentials by fitting to experimental saturation properties.

KW - Gibbs ensemble

KW - Lennard-Jones fluid

KW - Monte Carlo simulation

KW - Parametric sensitivity

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