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Calculation of the residual entropy of Ice Ih by Monte Carlo simulation with the combination of the replica-exchange Wang-Landau algorithm and multicanonical replica-exchange method.
Hayashi, Takuya; Muguruma, Chizuru; Okamoto, Yuko.
Afiliação
  • Hayashi T; Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan.
  • Muguruma C; Faculty of Liberal Arts and Sciences, Chukyo University, Toyota, Aichi 470-0393, Japan.
  • Okamoto Y; Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Aichi 464-8602, Japan.
J Chem Phys ; 154(4): 044503, 2021 Jan 28.
Article em En | MEDLINE | ID: mdl-33514077
We estimated the residual entropy of Ice Ih by the recently developed simulation protocol, namely, the combination of the replica-exchange Wang-Landau algorithm and multicanonical replica-exchange method. We employed a model with the nearest neighbor interactions on the three-dimensional hexagonal lattice, which satisfied the ice rules in the ground state. The results showed that our estimate of the residual entropy is in accordance with various previous results. In this article, we not only give our latest estimate of the residual entropy of Ice Ih but also discuss the importance of the uniformity of a random number generator in Monte Carlo simulations.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Japão

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Japão