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

Kazuaki Z. Takahashi, Kenji Yasuoka

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)795-800
ページ数6
ジャーナルMolecular Simulation
41
10-12
DOI
出版ステータスPublished - 2015 8月 13

ASJC Scopus subject areas

  • 化学 (全般)
  • 情報システム
  • 化学工学(全般)
  • モデリングとシミュレーション
  • 材料科学(全般)
  • 凝縮系物理学

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