A Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids

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dc.citation.firstpage204908en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber138en_US
dc.contributor.authorMarshall, Bennett D.en_US
dc.contributor.authorGarcía-Cuéllar, Alejandro J.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.date.accessioned2013-06-19T18:20:31Zen_US
dc.date.available2013-06-19T18:20:31Zen_US
dc.date.issued2013en_US
dc.description.abstractA Monte Carlo density functional theory is developed for chain molecules which both intra and intermolecularly associate. The approach can be applied over a range of chain lengths. The theory is validated for the case of an associating 4-mer fluid in a planar hard slit pore. Once validated, the new theory is used to study the effect of chain length and temperature on the competition between intra and intermolecular association near a hard wall. We show that this competition enhances intramolecular association near wall contact and inverts the chain length dependence of the fraction bonded intermolecularly in the inhomogeneous region.en_US
dc.embargo.termsnoneen_US
dc.identifier.citationMarshall, Bennett D., García-Cuéllar, Alejandro J. and Chapman, Walter G.. "A Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids." <i>The Journal of Chemical Physics,</i> 138, (2013) AIP Publishing LLC: 204908. http://dx.doi.org/10.1063/1.4807587.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4807587en_US
dc.identifier.urihttps://hdl.handle.net/1911/71336en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLCen_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.titleA Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluidsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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