NONLINEAR EFFECTS OF SOLVATION DYNAMICS

被引：7
作者：
YOSHIMORI, A
机构：
[1] Department of Physics, Faculty of Science, Nagoya University, Nagoya
来源：
JOURNAL OF MOLECULAR LIQUIDS | 1995年 / 65-6卷
关键词：
D O I：
10.1016/0167-7322(95)00881-6
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 nonlinear Smoluchowski-Vlasov equation is calculated to investigate nonlinear effects on solvation dynamics. While a linear response has been assumed for free energy in equilibrium solvent, the equation includes dynamical nonlinear terms. The solvent density function is expanded in terms of spherical harmonics for orientation of solvent molecules, and then only terms for l=0 and 1, and m=0 are taken. The calculated results agree qualitatively with that obtained by many molecular dynamics simulations. In the long-term region, solvent relaxation for a change from a neutral solute to a charged one is slower than that obtained by the linearized equation. Further, in the model, the nonlinear terms lessen effects of acceleration by the translational diffusion on solvent relaxation.
引用
收藏
页码：297 / 300
页数：4
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