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

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dc.citation.firstpage204908
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber138
dc.contributor.authorMarshall, Bennett D.
dc.contributor.authorGarcía-Cuéllar, Alejandro J.
dc.contributor.authorChapman, Walter G.
dc.date.accessioned2013-06-19T18:20:31Z
dc.date.available2013-06-19T18:20:31Z
dc.date.issued2013
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.
dc.embargo.termsnone
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.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4807587
dc.identifier.urihttps://hdl.handle.net/1911/71336
dc.language.isoeng
dc.publisherAIP Publishing LLC
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.
dc.titleA Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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