Study of phase changes of the water octamer using parallel tempering and multihistogram methods

被引：46

作者：

Nigra, P ^{[1
]}

Carignano, MA ^{[1
]}

Kais, S ^{[1
]}

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 06期

关键词：

D O I：

10.1063/1.1385795

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：

Parallel tempering Monte Carlo and multihistogram methods are combined to study the phase changes of the water octamer. The heat capacity is calculated continuously from very low temperatures up to T=230 K. We find the melting temperature to be 178.5 K. In addition, a solid-solid phase change is found at 12 K. We introduce an order parameter to monitor this low temperature phase change. (C) 2001 American Institute of Physics.

引用

页码：2621 / 2628

页数：8

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