Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations

Josep C. Pàmies, Clare McCabe, Peter T. Cummings, Lourdes F. Vega*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour-liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. M-Alkanes are described through the TraPFE-UA force field. We study the effect of the truncation of interactions in the Lennard-Jones potential on the accuracy of the orthobaric liquid densities for these inhomogeneous systems along the phase diagram. We observed that a cutoff of at least 5.5 times the Lennard-Jones diameter is needed to obtain accurate results for saturated liquid densities.

Original languageEnglish
Pages (from-to)463-470
Number of pages8
JournalMolecular Simulation
Volume29
Issue number6-7
DOIs
Publication statusPublished - 2003

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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