RT Journal Article
T1 Melting points of water models: Current situation
A1 Blázquez Fernández, Samuel
A1 Vega De Las Heras, Carlos
AB 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.
PB AIP Publishing
SN 0021-9606
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/93199
UL https://hdl.handle.net/20.500.14352/93199
LA eng
NO S. Blazquez, C. Vega; Melting points of water models: Current situation. J. Chem. Phys. 7 June 2022; 156 (21): 216101. https://doi.org/10.1063/5.0093815
DS Docta Complutense
RD 10 abr 2025