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.
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