RT Journal Article
T1 A potential model for the study of ices and amorphous water: TIP4P/Ice
A1 Fernández Abascal, José Luis
A1 Sanz García, Eduardo Santiago
A1 García Fernández, Raúl
A1 Vega De Las Heras, Carlos
AB The ability of several water models to predict the properties of ices is discussed. The emphasis is put on the results for the densities and the coexistence curves between the different ice forms. It is concluded that none of the most commonly used rigid models is satisfactory. A new model specifically designed to cope with solid-phase properties is proposed. The parameters have been obtained by fitting the equation of state and selected points of the melting lines and of the coexistence lines involving different ice forms. The phase diagram is then calculated for the new potential. The predicted melting temperature of hexagonal ice (Ih) at 1bar is 272.2K. This excellent value does not imply a deterioration of the rest of the properties. In fact, the predictions for both the densities and the coexistence curves are better than for TIP4P, which previously yielded the best estimations of the ice properties.
PB American Institute of Physics
SN 0021-9606
YR 2005
FD 2005
LK https://hdl.handle.net/20.500.14352/92863
UL https://hdl.handle.net/20.500.14352/92863
LA eng
NO J. L. F. Abascal, E. Sanz, R. García Fernández, C. Vega; A potential model for the study of ices and amorphous water: TIP4P/Ice. J. Chem. Phys. 15 June 2005; 122 (23): 234511.
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 2 sept 2024