Computer simulation of liquidvapor interfacial tension: Lennard-jones fluid and water revisited

Jun Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

We review several commonly used simulation methods for computing liquidvapor surface tension and associated theoretical treatments of the long-range correction for inhomogeneous systems. Prototype model systems considered in this review are the Lennard-Jones (LJ) fluid and the SPC/E model water. In addition, we examine a variety of factors that can affect calculation of the surface tension γ via the mechanical approach (i.e. using either KB or IK method). It is found that for the LJ fluid, the size of simulation box and the number of particles in the system can have notable effects on the computed surface tension. For SPC/E water, the Ewald parameters can influence computed surface tensions (γ) as well, e.g., very small Ewald parameters tend to overestimate γ. It is also found that the IK method consistently gives γ that are 0.6 - 0.9 mN/m greater than γ computed based on the KB method. When computing the first reciprocalspace contribution to the surface tension, the Ghoufi's strategy gives rise to more sensible profile of pressure difference PN(z)-PT(z) than the Alejandre's strategy although both strategies result in nearly the same average surface tension through the integration of PN(z)-PT(z).

Original languageEnglish (US)
Pages (from-to)733-763
Number of pages31
JournalJournal of Theoretical and Computational Chemistry
Volume8
Issue number4
DOIs
StatePublished - Aug 2009

Keywords

  • LJ fluid
  • Liquidvapor surface tension
  • Molecular dynamics simulation
  • SPC/E water model

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

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