The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

Authors

G.T. Gao, University of Nebraska-Lincoln
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
Hideki Tanaka, Okayama UniversityFollow

Date of this Version

5-15-2000

Comments

Published by American Institute of Physics. J. Chem. Physics VOLUME 112, NUMBER 19, 15 MAY 2000. ©2000 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

We report computer simulation results of free energies of proton-disordered hexagonal ice and liquid water at atmospheric pressure with the 4-site transferable intermolecular potential model of water. A new reference system is used to calculate the free energy of the ice phase. The melting point of proton-disordered hexagonal ice at atmospheric pressure is found to be T_m=238 (±7) K. This result is consistent with a previous estimation, 230K< T_mK, from molecular dynamic simulation of the surface melting of the proton-disordered hexagonal ice [G.-J. Kroes, Surf. Sci. 275, 365 (1992)].