Effect of hard-sphere structure on pure-component equation of state calculations

P. Vimalchand, Arun Thomas, Ioannis Economou, Marc D. Donohue

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Hard-sphere fluid structure is shown to be important in describing the thermodynamic properties of the square-well fluid. A simple local composition model using the exponential approximation (EXP) of Anderson and Chandler (1972) for the pair correlation function is developed. The hard-sphere pair correlation function is determined using the analytic solution to the Percus-Yevick theory (Wertheim, 1964). The model is shown to predict the properties of the square-well fluid that are in good agreement with molecular dynamics data. The equation is used to predict the properties of argon and methane. The equation is also incorporated into the Simplified-Perturbed-Hard-Chain Theory (SPHCT), and the new equation improves calculations of vapor pressures and saturated densities for non-polar and polar fluids.

Original languageEnglish
Pages (from-to)39-55
Number of pages17
JournalFluid Phase Equilibria
Volume73
Issue number1-2
DOIs
Publication statusPublished - 1 Apr 1992
Externally publishedYes

Fingerprint

Equations of state
equations of state
Fluids
square wells
fluids
Argon
Methane
Vapor pressure
vapor pressure
Molecular dynamics
Thermodynamic properties
methane
thermodynamic properties
argon
molecular dynamics
Chemical analysis
approximation

ASJC Scopus subject areas

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

Cite this

Effect of hard-sphere structure on pure-component equation of state calculations. / Vimalchand, P.; Thomas, Arun; Economou, Ioannis; Donohue, Marc D.

In: Fluid Phase Equilibria, Vol. 73, No. 1-2, 01.04.1992, p. 39-55.

Research output: Contribution to journalArticle

Vimalchand, P. ; Thomas, Arun ; Economou, Ioannis ; Donohue, Marc D. / Effect of hard-sphere structure on pure-component equation of state calculations. In: Fluid Phase Equilibria. 1992 ; Vol. 73, No. 1-2. pp. 39-55.
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