Mini-grand canonical ensemble: Chemical potential in the solvation shell

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dc.citation.articleNumber164901en_US
dc.citation.issueNumber16en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber147en_US
dc.contributor.authorDixit, Purushottam D.en_US
dc.contributor.authorBansal, Arteeen_US
dc.contributor.authorChapman, Walter G.en_US
dc.contributor.authorAsthagiri, Dilipen_US
dc.date.accessioned2018-06-29T16:54:54Zen_US
dc.date.available2018-06-29T16:54:54Zen_US
dc.date.issued2017en_US
dc.description.abstractQuantifying 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.en_US
dc.identifier.citationDixit, Purushottam D., Bansal, Artee, Chapman, Walter G., et al.. "Mini-grand canonical ensemble: Chemical potential in the solvation shell." <i>The Journal of Chemical Physics,</i> 147, no. 16 (2017) AIP Publishing: https://doi.org/10.1063/1.4993178.en_US
dc.identifier.doihttps://doi.org/10.1063/1.4993178en_US
dc.identifier.urihttps://hdl.handle.net/1911/102322en_US
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
dc.rightsArticle 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.en_US
dc.titleMini-grand canonical ensemble: Chemical potential in the solvation shellen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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