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

Kazuaki Z. Takahashi

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)191-194
Number of pages4
JournalComputational Materials Science
Volume100
Issue numberPB
DOIs
Publication statusPublished - 2015 Apr 1

Fingerprint

Truncation
Methanol
estimating
methyl alcohol
Vapors
Liquid
vapors
Liquids
liquids
approximation
Molecular dynamics
Electric Potential
Molecular Dynamics Simulation
Molecules
Computer simulation
Electric potential
molecular dynamics
electric potential
profiles
molecules

Keywords

  • Linear-combination-based isotropic periodic sum
  • Liquid-vapor interface
  • Long-range interaction
  • Methanol
  • Molecular dynamics simulation
  • Truncation method

ASJC Scopus subject areas

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

Cite this

An improvement of truncation method by a novel reaction field : Accurate computation for estimating methanol liquid-vapor interfacial systems. / Takahashi, Kazuaki Z.

In: Computational Materials Science, Vol. 100, No. PB, 01.04.2015, p. 191-194.

Research output: Contribution to journalArticle

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