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The pervasive solvent-separated sodium chloride ion pair in water-DMSO mixtures

DSpace at IIT Bombay

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Title The pervasive solvent-separated sodium chloride ion pair in water-DMSO mixtures
 
Creator DAS, AK
TEMBE, BL
 
Subject constrained molecular-dynamics
dimethyl-sulfoxide
mean force
na+-na+
simulation
methanol
cl
constrained molecular dynamics methodology
solvent mixtures
contact ion pair
solvent-separated ion pair
dimethyl sulphoxide
potential of mean force
dynamical trajectories
 
Description Sodium chloride exists as a contact ion pair (CIP) as well as a solvent-separated ion pair (SSIP) in its solutions in water and in dimethyl sulphoxide (DMSO). In a mixture of these two solvents, the CIP is not formed in the two mixture compositions with chi(DMSO) = 0.35 and 0.21 and the ions stay as the SSIP near an interionic distance of 5.0 Angstrom. This has been shown by constructing the ion-ion potentials of mean force and by following the ion-pair trajectories initiated at various initial ion-pair separations in the two solvent mixtures.
 
Publisher INDIAN ACADEMY SCIENCES
 
Date 2011-08-02T08:48:25Z
2011-12-26T12:53:48Z
2011-12-27T05:40:50Z
2011-08-02T08:48:25Z
2011-12-26T12:53:48Z
2011-12-27T05:40:50Z
1999
 
Type Article
 
Identifier PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 111(2), 353-360
0253-4134
http://dspace.library.iitb.ac.in/xmlui/handle/10054/8732
http://hdl.handle.net/10054/8732
 
Language en