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dc.contributor.authorDixit, Purushottam D.
Bansal, Artee
Chapman, Walter G.
Asthagiri, Dilip
dc.date.accessioned 2018-06-29T16:54:54Z
dc.date.available 2018-06-29T16:54:54Z
dc.date.issued 2017
dc.identifier.citation Dixit, Purushottam D., Bansal, Artee, Chapman, Walter G., et al.. "Mini-grand canonical ensemble: Chemical potential in the solvation shell." The Journal of Chemical Physics, 147, no. 16 (2017) AIP Publishing: https://doi.org/10.1063/1.4993178.
dc.identifier.urihttps://hdl.handle.net/1911/102322
dc.description.abstract Quantifying the statistics of occupancy of solvent molecules in the vicinity of solutes is central to our understanding of solvation phenomena. Number fluctuations in small solvation shells around solutes cannot be described within the macroscopic grand canonical framework using a single chemical potential that represents the solvent bath. In this communication, we hypothesize that molecular-sized observation volumes such as solvation shells are best described by coupling the solvation shell with a mixture of particle baths each with its own chemical potential. We confirm our hypotheses by studying the enhanced fluctuations in the occupancy statistics of hard sphere solvent particles around a distinguished hard sphere solute particle. Connections with established theories of solvation are also discussed.
dc.language.iso eng
dc.publisher AIP Publishing
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title Mini-grand canonical ensemble: Chemical potential in the solvation shell
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 147
dc.citation.issueNumber 16
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4993178
dc.identifier.pmid 29096517
dc.type.publication publisher version
dc.citation.articleNumber 164901


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