Kirkwood–Buff integrals for ideal solutions

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dc.contributor.author Ploetz, Elizabeth A.
dc.contributor.author Bentenitis, Nikolaos
dc.contributor.author Smith, Paul E.
dc.date.accessioned 2011-08-18T20:06:56Z
dc.date.available 2011-08-18T20:06:56Z
dc.date.issued 2011-08-18
dc.identifier.uri http://hdl.handle.net/2097/12046
dc.description.abstract The Kirkwood–Buff (KB) theory of solutions is a rigorous theory of solution mixtures which relates the molecular distributions between the solution components to the thermodynamic properties of the mixture. Ideal solutions represent a useful reference for understanding the properties of real solutions. Here, we derive expressions for the KB integrals, the central components of KB theory, in ideal solutions of any number of components corresponding to the three main concentration scales. The results are illustrated by use of molecular dynamics simulations for two binary solutions mixtures, benzene with toluene, and methanethiol with dimethylsulfide, which closely approach ideal behavior, and a binary mixture of benzene and methanol which is nonideal. Simulations of a quaternary mixture containing benzene, toluene, methanethiol, and dimethylsulfide suggest this system displays ideal behavior and that ideal behavior is not limited to mixtures containing a small number of components. en_US
dc.relation.uri http://jcp.aip.org/resource/1/jcpsa6/v132/i16/p164501_s1 en_US
dc.rights Copyright 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. en
dc.subject Kirkwood-Buff integrals en_US
dc.subject Molecular dynamics method en_US
dc.subject Solutions en_US
dc.subject Thermodynamics en_US
dc.title Kirkwood–Buff integrals for ideal solutions en_US
dc.type Article (publisher version) en_US
dc.date.published 2010 en_US
dc.citation.doi doi:10.1063/1.3398466 en_US
dc.citation.issue 16 en_US
dc.citation.jtitle The Journal of Chemical Physics en_US
dc.citation.volume 132 en_US
dc.contributor.authoreid pesmith en_US

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