Free energy surface of ST2 water near the liquid-liquid phase transition

被引：126

作者：

Poole, Peter H. ^{[1
]}

Bowles, Richard K. ^{[2
]}

Saika-Voivod, Ivan ^{[3
]}

Sciortino, Francesco ^{[4
]}

机构：

[1] St Francis Xavier Univ, Dept Phys, Antigonish, NS B2G 2W5, Canada

[2] Univ Saskatchewan, Dept Chem, Saskatoon, SK 57N 5C9, Canada

[3] Mem Univ Newfoundland, Dept Phys & Phys Oceanog, St John, NF A1B 3X7, Canada

[4] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 03期

基金：

加拿大自然科学与工程研究理事会;

关键词：

SUPERCOOLED SILICON; CRITICAL-POINT; GLASSY WATER; SIMULATION; DYNAMICS; ICE;

D O I：

10.1063/1.4775738

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function of two order parameters, the density and a bond-orientational order parameter. We approximate the long-range electrostatic interactions of the ST2 model using the reaction-field method. We focus on state points in the vicinity of the liquid-liquid critical point proposed for this model in earlier work. At temperatures below the predicted critical temperature we find two basins in the free energy surface, both of which have liquid-like bond orientational order, but differing in density. The pressure and temperature dependence of the shape of the free energy surface is consistent with the assignment of these two basins to the distinct low density and high density liquid phases previously predicted to occur in ST2 water. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4775738]

引用

页数：7

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