The Ice鈭扸apor Interface and the Melting Point of Ice Ih for the Polarizable POL3 Water Model

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• 作者：Eva Muchov谩 ; Ivan Gladich ; Sylvain Picaud ; Paul N. M. Hoang ; Martina Roeselov谩
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：June 16, 2011
• 年：2011
• 卷：115
• 期：23
• 页码：5973-5982
• 全文大小：1066K
• 年卷期：v.115,no.23(June 16, 2011)
• ISSN：1520-5215

文摘

We use molecular dynamics simulations to determine the melting point of ice I_h for the polarizable POL3 water force field (Dang, L. X. J. Chem. Phys.1992, 97, 2659). Simulations are performed on a slab of ice I_h 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 the melting point of the POL3 model to be T_m = 180 卤 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鈭抣iquid or ice鈭抳apor 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.