Cutoff radius effect of water configuration using the wolf method

Kazuaki Takahashi, Tetsu Narumi, Kenji Yasuoka

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Molecular dynamics simulation has been applied for water to compare the Wolf method to the IPS method and the Ewald sum by evaluating the diffusion coefficient and liquid structure. In our previous study, we applied the IPS method for bulk water and found notable deviation of the radial distribution function g(r). The Wolf method gives a good estimation for the potential energy and the self-diffusion coefficient at a cutoff radius, r c, greater than 2.2 nm while avoiding the notable deviation of g(r) which appeared in the case of IPS. The distance dependent Kirkwood factor G k(r) was also calculated, and the truncation of a long-range interaction of the cutofflike method (such as cutoff with or without the switch function and the reaction field) show serious shortcomings for dipole-dipole correlations in bulk water systems. This was observed by comparing the shape to that of the Ewald sum. G k(r) of the cutofflike method greatly deviates from that of the Ewald sum. However, the discrepancy of G k(r) for the Wolf method was found to be much less than that of other typical cutoff-like methods. We conclude that the Wolf method is an adequately accurate technique for estimating transport coefficients and the liquid structure of water in a homogeneous system at long cutoff distances.

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
Publication statusPublished - 2011 Dec 1
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 2011 Mar 132011 Mar 17

Publication series

NameASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Other

OtherASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
CountryUnited States
CityHonolulu, HI
Period11/3/1311/3/17

ASJC Scopus subject areas

  • Energy Engineering and Power Technology

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    Takahashi, K., Narumi, T., & Yasuoka, K. (2011). Cutoff radius effect of water configuration using the wolf method. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 (ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011).