SIMULATIONS OF AQUEOUS-SOLUTIONS - THE ROLE OF FLEXIBILITY AND THE TREATMENT OF LONG-RANGE FORCES

被引：14

作者：

SMITH, DE

HAYMET, ADJ

机构：

[1] Department of Physical and Theoretical Chemistry, University of Sydney

来源：

FLUID PHASE EQUILIBRIA | 1993年 / 88卷 / pt 5期

基金：

澳大利亚研究理事会;

关键词：

IONIC SOLUTIONS; FREE ENERGY; FLEXIBILITY; POTENTIAL OF MEAN FORCE; MOLECULAR DYNAMICS;

D O I：

10.1016/0378-3812(93)87102-7

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

A sodium chloride ion pair has been simulated via molecular dynamics (MD) in both rigid and flexible models of water, in order to evaluate the role of flexibility in ionic association. Calculation of the potential of mean force between the ions is non-trivial due to long-range forces and slow convergence of free energy calculations. Proper evaluation of the long-range forces requires a large number of molecules and careful treatment of boundary conditions. This can be understood qualitatively in terms of dielectric screening concepts for ionic liquids. The preliminary results leave open the role which solvent flexibility plays in ionic association.

引用

页码：79 / 87

页数：9

共 22 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2] MOLECULAR-DYNAMICS SIMULATION OF DIELECTRIC-PROPERTIES OF WATER [J].