Design of a reaction field using a linear-combination-based isotropic periodic sum method

Kazuaki Z. Takahashi

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In our previous study (Takahashi et al., J. Chem. Theory Comput. 2012, 8, 4503), we developed the linear-combination-based isotropic periodic sum (LIPS) method. The LIPS method is based on the extended isotropic periodic sum theory that produces a ubiquitous interaction potential function to estimate homogeneous and heterogeneous systems. The LIPS theory also provides the procedure to design a periodic reaction field. To demonstrate this, in the present work, a novel reaction field of the LIPS method was developed. The novel reaction field was labeled LIPS-SW, because it provides an interaction potential function with a shape that resembles that of the switch function method. To evaluate the ability of the LIPS-SW method to describe in homogeneous and heterogeneous systems, we carried out molecular dynamics (MD) simulations of bulk water and water-vapor interfacial systems using the LIPS-SW method. The results of these simulations show that the LIPS-SW method gives higher accuracy than the conventional interaction potential function of the LIPS method. The accuracy of simulating water-vapor interfacial systems was greatly improved, while that of bulk water systems was maintained using the LIPS-SW method. We conclude that the LIPS-SW method shows great potential for high-accuracy, high-performance computing to allow large scale MD simulations.

Original languageEnglish
Pages (from-to)865-875
Number of pages11
JournalJournal of Computational Chemistry
Volume35
Issue number11
DOIs
Publication statusPublished - 2014 Apr 30

Fingerprint

Linear Combination
Steam
Water vapor
Molecular dynamics
Water
Computer simulation
Potential Function
Switches
Water Vapor
Heterogeneous Systems
Design
Molecular Dynamics Simulation
High Accuracy
Interaction
Switch
High Performance
Computing
Evaluate

Keywords

  • fast multipole method
  • isotropic periodic sum method
  • long-range interactions
  • molecular dynamics simulation
  • reaction field

ASJC Scopus subject areas

  • Computational Mathematics
  • Chemistry(all)

Cite this

Design of a reaction field using a linear-combination-based isotropic periodic sum method. / Takahashi, Kazuaki Z.

In: Journal of Computational Chemistry, Vol. 35, No. 11, 30.04.2014, p. 865-875.

Research output: Contribution to journalArticle

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