Gibbs ensemble computer simulation and SAFT-VR theory of non-conformal square-well monomer-dimer mixtures

Clare McCabe*, Alejandro Gil-Villegas, George Jackson

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)

Abstract

The phase equilibria of non-conformal square-well monomer-dimer systems are examined using Gibbs ensemble Monte Carlo simulation and compared with results from the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR). For the first system of interest the square-well segments are of equal diameter and well-depth, the monomer has an attractive range of λ11=1.25 and the dimer of λ22=1.5. Two constant-pressure slices of the phase diagram are determined from Gibbs ensemble simulation of the mixture for a range of temperatures. The second system is a united-atom model of the real system methane+n-butane which has been extensively studied with SAFT-VR theory; parameters from the theoretical work are used in the simulation. Constant-pressure and -temperature slices are studied and comparisons made between theoretical predictions and simulation data. We extrapolate the mixture simulation data to estimate the pure component phase equilibria.

Original languageEnglish
Pages (from-to)27-36
Number of pages10
JournalChemical Physics Letters
Volume303
Issue number1-2
DOIs
Publication statusPublished - 2 Apr 1999

ASJC Scopus subject areas

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

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