NDLI: Excess around a central molecule with application to binary mixtures.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Shulgin, Ivan L. Ruckenstein, Eli
Description	Country affiliation: United States Author Affiliation: Shulgin IL ( Department of Chemical & Biological Engineering, State University of New York at Buffalo, Amherst, NY 14260, USA. ishulgin@eng.buffalo.edu)
Abstract	It was shown by us (J. Phys. Chem. B, 2006, 110, 12707) that the excess (deficit) of any species i around a central molecule j in a binary mixture is not provided by c(i)G(ij) (where c(i) is the molar concentration of species i in the mixture and G(ij) are the Kirkwood-Buff integrals) as usually considered and that an additional term, involving a volume V(j) which is inaccessible to molecules of species i because of the presence of the central molecule j, must be included. In this paper, the new expression is applied to various binary mixtures and used to establish a simple criterion for preferential solvation in a binary system. First, it is applied to binary Lennard-Jones fluids. The conventional expression for the excess (deficit) in binary mixtures, c(i)G(ij), provides always deficits around any central molecule in such fluids. In contrast, the new expression provides excess for one species and deficit for the other one. In addition, two kinds of binary mixtures involving weak (argon/krypton) and strong (alcohols/water) intermolecular interactions were considered. Again, the conventional expression for the excess (deficit) in a binary mixture, c(i)G(ij), provides always deficits for any central molecule in the argon/krypton mixture, whereas the new expression provides excess for argon (a somewhat smaller molecule) and deficit for krypton. Three alcohol/water binary mixtures (1-propanol/water, tert-butanol/water and methanol/water) with strong intermolecular interactions were considered and compared with the available experimental information regarding the molecular clustering in solutions. We found (for 1-propanol/water and tert-butanol/water) a large excess of alcohols around a central alcohol molecule and a large excess of water around a central water molecule. For both mixtures the maximum of the calculated excess with respect to the concentration corresponds to the maximum in the cluster size found experimentally, and the range of alcohol concentrations in which the calculated excess becomes very small corresponds to the composition range in which no clusters could be identified experimentally.
File Format	HTM / HTML
ISSN	14639076
Issue Number	8
Journal	Physical Chemistry Chemical Physics
Volume Number	10
e-ISSN	14639084
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-02-28
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Physics Discipline Biophysics Discipline Chemistry Models, Chemical Alcohols Chemistry Argon Krypton Solvents Journal Article
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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