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Kirkwood-Buff integrals of aqueous alcohol binary mixtures

TitleKirkwood-Buff integrals of aqueous alcohol binary mixtures
Publication TypeJournal Article
Year of Publication2006
AuthorsPerera, A, Sokolic, F, Almasy, L, Koga, Y
JournalJournal of Chemical Physics
Volume124
Pagination9
Date PublishedMar
Type of ArticleArticle
ISBN Number0021-9606
Keywords25-DEGREES-C, fluctuations, FORCE-FIELD, LIQUID-MIXTURES, MIXING SCHEME, PARAMETERS, PARTICLE NUMBER, TERT-BUTYL ALCOHOL, WATER MIXTURES, X-RAY-SCATTERING
Abstract

The Kirkwood-Buff integrals of some binary aqueous alcohol mixtures are computed from the available vapor pressure measurements and compared with previous results as well as small angle neutron scattering experiments. The emphasis of the present report is on accuracy of the results that can be achieved by these two different types of measurements. This seems to be needed, mainly in view of the discrepancies between the various published results, as shown herein. It is argued that agreement in peak positions is more important than that in magnitude. In general, very good agreement is obtained by both methods, and sources of disagreements are discussed. The issue of the computer simulations of aqueous systems and the problematics related to correlations, microheterogeneity, and consequently the Kirkwood-Buff integrals are equally discussed herein.

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