Published Research - Department of Chemistry

 

Date of this Version

July 2005

Comments

Published by American Institute of Physics. J. Chem. Physics 123, 036101 2005. ©2005 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

The purpose of this paper is twofold: (1) to compute the melting temperature (Tm) of ice Ih with both TIP4P and TIP5P models by using the two-phase coexistence method and to compare with previously obtained Tm; (2) to compute the Tm using recently improved TIP4P and TIP5P models, namely, the TIP4P-Ew (Ref. 6) and TIP5P-Ew (Ref. 7) models. Both models are developed specifically for use with Ewald techniques. The TIP4P-Ew model, in particular, has shown substantial improvement over the original TIP4P model as it can reproduce the density maximum at about 274 K, very close to 277 K of the real water. The original TIP5P model can reproduce the measured Tm. It will be of interest to see whether the improved TIP5P-Ew model can still hold the same level of prediction as far as the Tm is concerned.

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