FREE-ENERGIES FOR ASSOCIATION OF CS+ TO 18-CROWN-6 IN WATER - A MOLECULAR-DYNAMICS STUDY INCLUDING COUNTER IONS

被引：46

作者：

DANG, LX

机构：

[1] Molecular Science Research Center, Pacific Northwest Laboratory, Richland

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 227卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00810-8

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：

Molecular dynamics simulations have been performed to obtain free energy profiles, for the association of Cs+ to 18-crown-6 in water. This is the first study of cation-crown ether interactions in aqueous solutions that explicitly includes the counter ion. This work also provides the first quantitative measurement of the influence of the counter ion on the Cs+: 18-crown-6 complex potential of mean force and the related thermodynamic properties. Our results illustrate the validity of the potential function and the power of the molecular dynamics approach to the study of of cation-crown ether interactions in aqueous solutions.

引用

页码：211 / 214

页数：4

共 20 条

[1] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].