Local fluctuations in solution mixtures

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dc.contributor.author Ploetz, Elizabeth A.
dc.contributor.author Smith, Paul E.
dc.date.accessioned 2011-08-22T16:21:28Z
dc.date.available 2011-08-22T16:21:28Z
dc.date.issued 2011-08-22
dc.identifier.uri http://hdl.handle.net/2097/12051
dc.description.abstract An extension of the traditional Kirkwood-Buff (KB) theory of solutions is outlined which provides additional fluctuating quantities that can be used to characterize and probe the behavior of solution mixtures. Particle-energy and energy-energy fluctuations for local regions of any multicomponent solution are expressed in terms of experimentally obtainable quantities, thereby supplementing the usual particle-particle fluctuations provided by the established KB inversion approach. The expressions are then used to analyze experimental data for pure water over a range of temperatures and pressures, a variety of pure liquids, and three binary solution mixtures – methanol and water, benzene and methanol, and aqueous sodium chloride. In addition to providing information on local properties of solutions it is argued that the particle-energy and energy-energy fluctuations can also be used to test and refine solute and solvent force fields for use in computer simulation studies. en_US
dc.relation.uri http://jcp.aip.org/resource/1/jcpsa6/v135/i4/p044506_s1 en_US
dc.rights Copyright 2011 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_US
dc.subject Fluctuations en_US
dc.subject Liquid mixtures en_US
dc.subject Organic compounds en_US
dc.subject Solutions en_US
dc.subject Kirkwook Buff Theory en_US
dc.title Local fluctuations in solution mixtures en_US
dc.type Article (publisher version) en_US
dc.date.published 2011 en_US
dc.citation.doi doi:10.1063/1.3615718 en_US
dc.citation.issue 4 en_US
dc.citation.jtitle The Journal of Chemical Physics en_US
dc.citation.volume 135 en_US
dc.contributor.authoreid pesmith en_US

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