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The Kirkwood-Buff integrals for one-component liquids
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 23, 234501- p.Article in journal (Refereed) Published
Abstract [en]

The Kirkwood-Buff integrals (KBIs) for one-component systems are calculated from either the pair correlation functions or from experimental macroscopic quantities. As in the case of mixtures, the KBIs provide important information on the local densities around a molecule. In the low density limit (rho -> 0) one can extract from the KBI some information on the strength of the intermolecular forces. No such information may be extracted from the KBIs at higher densities. We used experimental data on densities and isothermal compressibilities to calculate the KBIs for various liquids ranging from inert molecules, to hydrocarbons, alcohols, and liquid water.

Place, publisher, year, edition, pages
2008. Vol. 128, no 23, 234501- p.
Keyword [en]
radial distribution functions, hard spheres, mixtures
National Category
Natural Sciences
URN: urn:nbn:se:su:diva-58255DOI: 10.1063/1.2938859ISI: 000256936700020OAI: diva2:420153
authorCount :1Available from: 2011-05-31 Created: 2011-05-30 Last updated: 2011-05-31Bibliographically approved

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