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Solvation structures of lithium halides in methanol-water mixtures

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Title Solvation structures of lithium halides in methanol-water mixtures
 
Creator SARKAR, A
DIXIT, MK
TEMBE, BL
 
Subject MOLECULAR-DYNAMICS SIMULATION
ALKALI-METAL CHLORIDES
X-RAY-DIFFRACTION
EFFECTIVE PAIR POTENTIALS
MONTE-CARLO CALCULATION
LIQUID METHANOL
MEAN FORCE
SODIUM-CHLORIDE
MD SIMULATION
AQUEOUS-SOLUTIONS
Potentials of mean force
Ion pair distance residence times
Radial distribution functions
Running coordination numbers
Excess coordination numbers
 
Description The potentials of mean force (PMFs) for the ion pairs, Li+-Cl, Li+-Br and Li+-I have been calculated in five methanol-water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (chi(methanol)) is changed from 1.0 to 0.75. The stable contact ion pair occurring for chi(methanol) = 1.0 becomes unstable at and below chi(methanol) = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well. (C) 2014 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2016-01-14T13:20:06Z
2016-01-14T13:20:06Z
2015
 
Type Article
 
Identifier CHEMICAL PHYSICS, 447,76-85
0301-0104
1873-4421
http://dx.doi.org/10.1016/j.chemphys.2014.11.019
http://dspace.library.iitb.ac.in/jspui/handle/100/17599
 
Language en