An improvement of truncation method by a novel reaction field: Accurate computation for estimating methanol liquid-vapor interfacial systems

Kazuaki Z. Takahashi

研究成果: Article査読

3 被引用数 (Scopus)

抄録

Molecular dynamics (MD) simulations of the methanol liquid-vapor interfacial systems were carried out for assessing the accuracy of a novel reaction field and other conventional truncation methods. The results were compared with that of a Ewald sum. The novel reaction field achieved improved accuracy for estimating the surface thickness and electric potential profile. Furthermore, these two values were almost the same as the results from the Ewald sum. We conclude that the novel reaction field method provides an advanced accuracy in determining the liquid-vapor interfacial properties of polar molecules.

本文言語English
ページ(範囲)191-194
ページ数4
ジャーナルComputational Materials Science
100
PB
DOI
出版ステータスPublished - 2015 4 1

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

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