The ice-vapor interface and the melting point of ice Ih for the polarizable POL3 water model

Eva Muchová, Ivan Gladich, Sylvain Picaud, Paul N.M. Hoang, Martina Roeselová

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Abstract

We use molecular dynamics simulations to determine the melting point of ice Ih for the polarizable POL3 water force field (Dang, L. X. J. Chem. Phys. 1992, 97, 2659). Simulations are performed on a slab of ice Ih with two free surfaces at several different temperatures. The analysis of the time evolution of the total energy in the course of the simulations at the set of temperatures yields themelting point of the POL3 model to be Tm = 180 ± 10 K. Moreover, the results of the simulations show that the degree of hydrogen-bond disorder occurring in the bulk of POL3 ice is larger (at the corresponding degree of undercooling) than in ice modeled by nonpolarizable water models. These results demonstrate that the POL3 water force field is rather a poor model for studying ice and ice-liquid or ice-vapor interfaces. While a number of polarizable water models have been developed over the past years, little is known about their performance in simulations of supercooled water and ice. This study thus highlights the need for testing of the existing polarizable water models over a broad range of temperatures, pressures, and phases, and developing a new polarizable water force field, reliable over larger areas of the phase diagram.

Original languageEnglish
Pages (from-to)5973-5982
Number of pages10
JournalJournal of Physical Chemistry A
Volume115
Issue number23
DOIs
Publication statusPublished - 16 Jun 2011
Externally publishedYes

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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