Monte Carlo simulation of the methylchloride liquid-vapour interface

L. A N Amaral, B. J C Cabral

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Monte Carlo simulations of the liquid-vapour interface for a site-site intermolecular potential of methylchloride are reported. The introduction of non-uniform samplings for computer modelling of non-uniform systems has been considered and it is suggested that they may be of interest when the transition region is an important portion of the whole system. The role played by dipolar coulombic interactions in the interfacial properties has been discussed and the results of the simulations for a system without charges (LJ system) are reported. The interfacial transition region has been studied from both the structural and the energetical point of view. The orientational order in the transition region reflects the competition between anisotropy of the site-site potential and the orientational ordering induced by dipolar interactions. The surface tensions ( gamma s) are not significantly dependent on the size of the system but are very sensitive to the long-range corrections.

Original languageEnglish (US)
Article number009
Pages (from-to)1919-1934
Number of pages16
JournalJournal of Physics: Condensed Matter
Volume5
Issue number13
DOIs
StatePublished - Dec 1 1993

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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