Melting points of water models: Current situation.
J Chem Phys
; 156(21): 216101, 2022 Jun 07.
Article
en En
| MEDLINE
| ID: mdl-35676134
By using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and TIP4P-D. We obtained Tm = 216 K for TIP3P-FB, Tm = 242 K for TIP4P-FB, and Tm = 247 K for TIP4P-D. We revisited the melting point of TIP4P/2005 and TIP5P obtaining Tm = 250 and 274 K, respectively. We summarize the current situation of the melting point of ice Ih for a number of water models and conclude that no model is yet able to simultaneously reproduce the melting temperature of ice Ih and the temperature of the maximum in density at room pressure. This probably points toward our both still incomplete knowledge of the potential energy surface of water and the necessity of incorporating nuclear quantum effects to describe both properties simultaneously.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2022
Tipo del documento:
Article
País de afiliación:
España
Pais de publicación:
Estados Unidos