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dc.contributor.authorGong, Kai
Marshall, Bennett D.
Chapman, Walter G.
dc.date.accessioned 2013-09-25T17:57:08Z
dc.date.available 2014-03-26T05:10:04Z
dc.date.issued 2013
dc.identifier.citation Gong, Kai, Marshall, Bennett D. and Chapman, Walter G.. "Modeling lower critical solution temperature behavior of associating polymer brushes with classical density functional theory." The Journal of Chemical Physics, 139, (2013) AIP Publishing LLC: 94904. http://dx.doi.org/10.1063/1.4819957.
dc.identifier.urihttps://hdl.handle.net/1911/72117
dc.description.abstract We 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.
dc.language.iso eng
dc.publisher AIP Publishing LLC
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 Modeling lower critical solution temperature behavior of associating polymer brushes with classical density functional theory
dc.type Journal article
dc.contributor.funder Welch Foundation
dc.contributor.funder National Science Foundation
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 139
dc.embargo.terms 6 months
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4819957
dc.identifier.pmid 24028130
dc.identifier.grantID C-1241 (Welch Foundation)
dc.identifier.grantID CBET-0756166 (National Science Foundation)
dc.type.publication publisher version
dc.citation.firstpage 94904


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