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dc.contributor.authorMarshall, Bennett D.
Haghmoradi, Amin
Chapman, Walter G.
dc.date.accessioned 2017-05-24T16:33:35Z
dc.date.available 2017-05-24T16:33:35Z
dc.date.issued 2014
dc.identifier.citation Marshall, Bennett D., Haghmoradi, Amin and Chapman, Walter G.. "Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation." The Journal of Chemical Physics, 140, no. 16 (2014) http://dx.doi.org/10.1063/1.4871307.
dc.identifier.urihttps://hdl.handle.net/1911/94377
dc.description.abstract In this paper we develop a thermodynamicᅠperturbation theoryᅠfor two site associating fluids which exhibitᅠbondᅠcooperativity (system energy is non-pairwise additive). We include both steric hindrance andᅠringᅠformationᅠsuch that theᅠequation of stateᅠisᅠbondᅠangle dependent. Here, theᅠbondᅠangle is the angle separating the centers of the two association sites. As a test, newᅠMonte Carlo simulationsᅠare performed, and theᅠtheoryᅠis found to accurately predict the internal energy as well as the distribution of associated clusters as a function ofᅠbondᅠangle.
dc.language.iso eng
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 Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 140
dc.citation.issueNumber 16
dc.contributor.publisher AIP Publishing
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4871307
dc.identifier.pmid 24784247
dc.type.publication publisher version
dc.citation.articleNumber 164101


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