Record Details

Thermodynamics of Na+ Cl- ion - pair association in acetonitrile-dimethyl sulfoxide mixtures

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Thermodynamics of Na+ Cl- ion - pair association in acetonitrile-dimethyl sulfoxide mixtures
 
Creator PATIL, UN
KESHRI, S
TEMBE, BL
 
Subject MOLECULAR-DYNAMICS SIMULATIONS
SOLVATION DYNAMICS
CHEMICAL-DYNAMICS
SALT-SOLUTIONS
MEAN-FORCE
SOLUBILITY
LIQUIDS
POLAR
WATER
 
Description Molecular dynamics simulations of Na+ Cl- ion pairs in acetonitrile-dimethyl sulfoxide mixtures have been performed as a function of salt concentration and the composition of mixtures. Temperature dependence of the potentials of mean force (PMFs) is studied to assess the enthalpy and entropy contributions to the PMFs. Stability of contact ion pair increases with increase in temperature and decreases with the salt concentration. In higher salt concentrations, free energies of contact ion pair formation seem to approach a limiting value. Formation of the ion pairs is governed by the entropy irrespective of concentration of salt and mixture compositions. (C) 2014 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2016-01-14T13:33:24Z
2016-01-14T13:33:24Z
2015
 
Type Article
 
Identifier CHEMICAL PHYSICS LETTERS, 620,134-138
0009-2614
1873-4448
http://dx.doi.org/10.1016/j.cplett.2014.12.031
http://dspace.library.iitb.ac.in/jspui/handle/100/17625
 
Language en