A determination of liquid-vapour interfacial properties for methanol using a linear-combination-based isotropic periodic sum

Kazuaki Z. Takahashi, Kenji Yasuoka

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We performed molecular dynamics simulations of the methanol liquid-vapour interfacial systems for a wide temperature range of 200-350 K. The linear-combination-based isotropic periodic sum (LIPS) method was used for estimating Coulombic interactions of the systems. The temperature dependence of the liquid and vapour phase densities, surface thickness and surface tension using the LIPS method was almost equal to that of the Ewald sum method. The temperature dependence of the electrostatic potential profile using the LIPS method was very similar to that of the Ewald sum method. We conclude that the LIPS method provides a reasonable accuracy in determining the liquid-vapour interfacial properties of polar molecules for many temperature conditions.

Original languageEnglish
Pages (from-to)795-800
Number of pages6
JournalMolecular Simulation
Volume41
Issue number10-12
DOIs
Publication statusPublished - 2015 Aug 13

Fingerprint

Methanol
Linear Combination
methyl alcohol
Vapors
Liquid
vapors
Liquids
liquids
Temperature Dependence
Temperature
Surface tension
Molecular dynamics
Electrostatics
temperature dependence
Surface Tension
Molecular Dynamics Simulation
Molecules
Computer simulation
interfacial tension
liquid phases

Keywords

  • linearcombination-based isotropic periodic sum method
  • liquid-vapour interface
  • long-range interaction
  • methanol
  • molecular dynamics simulation

ASJC Scopus subject areas

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

Cite this

A determination of liquid-vapour interfacial properties for methanol using a linear-combination-based isotropic periodic sum. / Takahashi, Kazuaki Z.; Yasuoka, Kenji.

In: Molecular Simulation, Vol. 41, No. 10-12, 13.08.2015, p. 795-800.

Research output: Contribution to journalArticle

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