Nano Archive

Molecular dynamics simulation formonatomic ions preferential salvation

Nikitina, E. A. and Grigoriev, F. V. and Bazilevskiy, M. V. (2007) Molecular dynamics simulation formonatomic ions preferential salvation. Nanotechnologies in Russia, Volume 2 (9-10). pp. 50-56.

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Upon the dilution of either charged or polarized molecular systems (solutes) in mixtures of polar and non-polar solvents, an increase in the concentration of polar components is observed in the vicinity of the solutes. This effect is cold preferential salvation. In this work preferential salvation of the simplest type of solutes, i.e. monatomic ions, in mixtures of benzene with dimethylsulfoxside (DMSO) has been qualitatively studied by molecular dynamics simulation. Radial distribution functions, concentration profiles of mixture components as functions of distance from ion R, solvation free energy as well as the characteristic functions that describe the relaxation of solvation shells after an instantaneous change in the ion-charge state have been calculated. All these parameters depend on mixture composition that has been investigated in details. The results of calculation of salvation energy are compared with those obtained in the framework of the continuum model of binary solvent mixtures published elsewhere.

Item Type:Article
Subjects:Physical Science > Nanophysics
ID Code:2127
Deposited By:Prof. Alexey Ivanov
Deposited On:19 Dec 2008 13:14
Last Modified:12 Feb 2009 15:57

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