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

Kazuaki Z. Takahashi

doi:10.1016/j.commatsci.2014.11.019

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

Kazuaki Z. Takahashi

Department of Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

4 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 language	English
Pages (from-to)	191-194
Number of pages	4
Journal	Computational Materials Science
Volume	100
Issue number	PB
DOIs	https://doi.org/10.1016/j.commatsci.2014.11.019
Publication status	Published - 2015 Apr 1

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

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10.1016/j.commatsci.2014.11.019

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

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.",

keywords = "Linear-combination-based isotropic periodic sum, Liquid-vapor interface, Long-range interaction, Methanol, Molecular dynamics simulation, Truncation method",

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T2 - Accurate computation for estimating methanol liquid-vapor interfacial systems

AU - Takahashi, Kazuaki Z.

PY - 2015/4/1

Y1 - 2015/4/1

N2 - 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.

AB - 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.

KW - Linear-combination-based isotropic periodic sum

KW - Liquid-vapor interface

KW - Long-range interaction

KW - Methanol

KW - Molecular dynamics simulation

KW - Truncation method

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DO - 10.1016/j.commatsci.2014.11.019

M3 - Article

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VL - 100

SP - 191

EP - 194

JO - Computational Materials Science

JF - Computational Materials Science

IS - PB

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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