Modeling lower critical solution temperature behavior of associating polymer brushes with classical density functional theory

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dc.citation.firstpage94904en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber139en_US
dc.contributor.authorGong, Kaien_US
dc.contributor.authorMarshall, Bennett D.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.contributor.orgChemical and Biomolecular Engineeringen_US
dc.date.accessioned2013-09-25T17:57:08Zen_US
dc.date.available2014-03-26T05:10:04Zen_US
dc.date.issued2013en_US
dc.description.abstractWe study the lower critical solution temperature (LCST) behavior of associating polymer brushes (i.e., poly(N-isopropylacrylamide)) using classical density functional theory. Without using any empirical or temperature-dependent parameters, we find the phase transition of polymer brushes from extended to collapsed structure with increasing temperature, indicating the LCST behavior of polymer brushes. The LCST behavior of associating polymer brushes is attributed to the interplay of hydrogen bonding interactions and Lennard-Jones attractions in the system. The effect of grafting density and molecular weight on the phase behavior of associating polymer brushes has been also investigated. We find no LCST behavior at low grafting density or molecular weight. Moreover, increasing grafting density decreases the LCST and swelling ratio of polymer brushes. Similarly, increasing molecular weight decreases the LCST but increases the swelling ratio. At very high grafting density, a partial collapsed structure appears near the LCST. Qualitatively consistent with experiments, our results provide insight into the molecular mechanism of LCST behavior of associating polymer brushes.en_US
dc.embargo.terms6 monthsen_US
dc.identifier.citationGong, Kai, Marshall, Bennett D. and Chapman, Walter G.. "Modeling lower critical solution temperature behavior of associating polymer brushes with classical density functional theory." <i>The Journal of Chemical Physics,</i> 139, (2013) AIP Publishing LLC: 94904. http://dx.doi.org/10.1063/1.4819957.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4819957en_US
dc.identifier.urihttps://hdl.handle.net/1911/72117en_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.titleModeling lower critical solution temperature behavior of associating polymer brushes with classical density functional theoryen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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