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dc.contributor.authorMarshall, Bennett D.
Chapman, Walter G.
dc.date.accessioned 2017-05-04T19:43:54Z
dc.date.available 2017-05-04T19:43:54Z
dc.date.issued 2013
dc.identifier.citation Marshall, Bennett D. and Chapman, Walter G.. "Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids." The Journal of Chemical Physics, 139, no. 21 (2013) American Institute of Physics: https://doi.org/10.1063/1.4834637.
dc.identifier.urihttps://hdl.handle.net/1911/94178
dc.description.abstract We 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.
dc.language.iso eng
dc.publisher American Institute of Physics
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
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 139
dc.citation.issueNumber 21
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4834637
dc.identifier.pmid 24320363
dc.type.publication publisher version
dc.citation.articleNumber 214106


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