Record Details

MOLECULAR-DYNAMICS STUDY OF DIPOLAR RELAXATION

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title MOLECULAR-DYNAMICS STUDY OF DIPOLAR RELAXATION
 
Creator VIJAYAKUMAR, P
TEMBE, BL
 
Subject electron-transfer reactions
longitudinal dielectric-relaxation
time-resolved fluorescence
solvation dynamics
nonequilibrium solvation
polarization relaxation
computer-simulation
translational diffusion
aqueous-solutions
polar solvation
 
Description The equilibrium and nonequilibrium solvation dynamics in a nonspherical and nonpolarizable dipolar liquid around charged solute particles (separated by a distance r = 5 angstrom) is studied by using molecular dynamics. The memory kernel for dielectric friction of the solvent obtained from force-force autocorrelations is analyzed within the framework of Grote-Hynes theory for activated barrier crossing kinetics. The relaxation times of the polarization fluctuations at and around the reactant sites which are needed in the theory of electron transfer proposed by Tembe et al. are evaluated. Solvent dynamics during the process of dielectric relaxation is also studied by using the microscopic and macroscopic dipole-dipole time correlation functions for both equilibrium and nonequilibrium solvation around the reactant ion pair. The nonequilibrium dynamics is also discussed in terms of time-dependent polarization fluctuations in different regions of solvent.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T13:04:52Z
2011-12-26T12:48:24Z
2011-12-27T05:36:14Z
2011-07-14T13:04:52Z
2011-12-26T12:48:24Z
2011-12-27T05:36:14Z
1991
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY, 95(17), 6430-6437
0022-3654
http://dx.doi.org/10.1021/j100170a010
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3961
http://hdl.handle.net/10054/3961
 
Language en