### 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 language | English |
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Title of host publication | ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 |

Publication status | Published - 2011 |

Event | ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States Duration: 2011 Mar 13 → 2011 Mar 17 |

### Other

Other | ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 |
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Country | United States |

City | Honolulu, HI |

Period | 11/3/13 → 11/3/17 |

### Fingerprint

### ASJC Scopus subject areas

- Energy Engineering and Power Technology

### Cite this

*ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011*

**Cutoff radius effect of water configuration using the wolf method.** / Takahashi, Kazuaki; Narumi, Tetsu; Yasuoka, Kenji.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

*ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011.*ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011, Honolulu, HI, United States, 11/3/13.

}

TY - GEN

T1 - Cutoff radius effect of water configuration using the wolf method

AU - Takahashi, Kazuaki

AU - Narumi, Tetsu

AU - Yasuoka, Kenji

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84860902936&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84860902936&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:84860902936

SN - 9780791838921

BT - ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

ER -