COMPUTER-SIMULATION OF SOLVATION DYNAMICS IN SEVERAL MODEL SOLVENTS

被引：6

作者：

LIN, Y

JONAH, CD

机构：

[1] Chemistry Division, Argonne National Laboratory, Argonne

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 233卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)01421-Q

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 effect on solvation dynamics and energetics of the length and charge distribution of a model linear solvent has been determined. Solvent clustering around the ion is independent of the solvent molecule length if the solvent dipole terminus is attracted to the charged solute. In contrast, if they repel, the structure around the solute ion depends on the length of the solvent molecules and on the solute charge. The calculated solvation dynamics has two components and depends on solvent structure. The fraction of the fast relaxation component decreases with the length of the solvent molecules.

引用

页码：138 / 144

页数：7

共 23 条

[1] TAMING THE EWALD SUM IN THE COMPUTER-SIMULATION OF CHARGED SYSTEMS [J].