Metadynamics simulations of ice nucleation and growth

被引：119
作者：
Quigley, D. [1 ]
Rodger, P. M.
机构：
[1] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England
来源：
JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 15期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1063/1.2888999
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：
The metadynamics method for accelerating rate events in molecular simulations is applied to the problem of ice freezing. We demonstrate homogeneous nucleation and growth of ice at 180 K in the isothermal-isobaric ensemble without the presence of external fields or surfaces. This result represents the first report of continuous and dynamic ice nucleation in a system of freely evolving density. Simulations are conducted using a variety of periodic simulation domains. In all cases the cubic polymorph ice I-c is grown. The influence of boundary effects on estimates of the nucleation free energy barrier are discussed in relation to differences between this and earlier work. (c) 2008 American Institute of Physics.
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页数：7
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