ERGODIC MEASURES FOR THE SIMULATION OF DIELECTRIC-PROPERTIES OF WATER

被引:14
作者
MOUNTAIN, RD
THIRUMALAI, D
机构
[1] UNIV MARYLAND,DEPT CHEM & BIOCHEM,COLLEGE PK,MD 20742
[2] UNIV MARYLAND,INST PHYS SCI & TECHNOL,COLLEGE PK,MD 20742
基金
美国国家科学基金会;
关键词
D O I
10.1016/0010-4655(91)90106-U
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
We determine the time interval, t(obs), required for effective ergodic convergence of the fluctuations in dipole moment which are needed for the computation of the dielectric properties of water. It is established that the value of t(obs) can be computed from the scaling relations obeyed by the fluctuation metric, OMEGA-mu(t), associated with the time-averaged values of the dipole moment of the individual water molecules. The theoretical ideas behind OMEGA-mu(t) are used to compute t(obs) at several temperatures for the simple point-charge model of water. It is found that t(obs) increases exponentially with decreasing temperature, the barrier being associated with the difficulty in making collective orientational rearrangements. For the simple point-charge model considered in this paper the barrier for these collective motions is estimated to be 3.5 kcal/mole. This study provides a firm basis for obtaining reliable values of the dielectric properties of dipolar fluids using molecular dynamics simulations.
引用
收藏
页码:352 / 359
页数:8
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