Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids

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dc.citation.articleNumber214106en_US
dc.citation.issueNumber21en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber139en_US
dc.contributor.authorMarshall, Bennett D.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.date.accessioned2017-05-04T19:43:54Zen_US
dc.date.available2017-05-04T19:43:54Zen_US
dc.date.issued2013en_US
dc.description.abstractWe develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi-density formalism. We specifically consider the case of an associating hard sphere with two association sites and both pairwise and triplet contributions to the energy, such that the first bond in an associated cluster receives an energy −ɛ(1) and each subsequent bond in the cluster receives an energy −ɛ(2). To test the theory we perform new Monte Carlo simulations for potentials of this type. Theory and simulation are found to be in excellent agreement. We show that decreasing the energetic benefit of hydrogen bonding can actually result in a decrease in internal energy in the fluid. We also predict that when ɛ(1) = 0 and ɛ(2) is nonzero there is a transition temperature where the system transitions from a fluid of monomers to a mixture of monomers and very long chains.en_US
dc.identifier.citationMarshall, Bennett D. and Chapman, Walter G.. "Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids." <i>The Journal of Chemical Physics,</i> 139, no. 21 (2013) American Institute of Physics: https://doi.org/10.1063/1.4834637.en_US
dc.identifier.doihttps://doi.org/10.1063/1.4834637en_US
dc.identifier.urihttps://hdl.handle.net/1911/94178en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_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.titleResummed thermodynamic perturbation theory for bond cooperativity in associating fluidsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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