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Molecular dynamics simulations of alkali metal halides in supercritical water

DSpace at IIT Bombay

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Field Value
 
Title Molecular dynamics simulations of alkali metal halides in supercritical water
 
Creator SARKAR, A
TEMBE, BL
 
Subject DIMETHYL SULFOXIDE MIXTURES
SODIUM-CHLORIDE SOLUTIONS
ION-PAIR ASSOCIATION
NA+-CL-ION
AQUEOUS-SOLUTIONS
SOLVATION STRUCTURES
COMPUTER-SIMULATION
CRITICAL-POINT
LIQUID WATER
MEAN FORCE
 
Description The solvation structure of water molecules around alkali metal halides in a supercritical condition (647K and 217.55 atm pressure) has been investigated using classical molecular dynamics. Contact ion pairs are more stable than solvent assisted ion pairs. The hydration numbers of cations increase with the size of cations. For the anions, the hydration numbers decrease with increasing size of anions after Cl- Orientational distribution functions of solvent molecules are sharper for smaller ions. With an increase in the size of the anions, the water dipoles tilt more closely toward the ion oxygen vectors. (C) 2015 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2016-01-14T13:35:57Z
2016-01-14T13:35:57Z
2015
 
Type Article
 
Identifier CHEMICAL PHYSICS LETTERS, 639,71-77
0009-2614
1873-4448
http://dx.doi.org/10.1016/j.cplett.2015.08.032
http://dspace.library.iitb.ac.in/jspui/handle/100/17630
 
Language en