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

Simple item page
dc.citation.firstpage94904
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber139
dc.contributor.authorGong, Kai
dc.contributor.authorMarshall, Bennett D.
dc.contributor.authorChapman, Walter G.
dc.date.accessioned2013-09-25T17:57:08Z
dc.date.available2014-03-26T05:10:04Z
dc.date.issued2013
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.
dc.embargo.terms6 months
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.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4819957
dc.identifier.urihttps://hdl.handle.net/1911/72117
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.titleModeling lower critical solution temperature behavior of associating polymer brushes with classical density functional theory
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
lower-critical-solution.pdf
Size:
2.54 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.61 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Chemical and Biomolecular Engineering Publications
Faculty Publications