Morphological transformations in polymer brushes in a binary mixture of good and bad solvents are studied using dissipative particle dynamics (DPD) simulations drawing on a characteristic example of polyisoprene natural rubber (PINR) in acetone – benzene mixture. A coarse-grained DPD model of this system is built based on the literature experimental data available. We focus on the transformation of dense collapsed brush in bad solvent (acetone) to expanded brush solvated in good solvent (benzene) as the concentration of benzene increases. A coarse-grained DPD model of this system is built based on the literature experimental data available. Compared to a sharp globule-to-coil transition observed in individual tethered chains, collapsed-to-expanded transformation in brushes is found to be gradual without a prominent transition point. The transformation becomes more leveled as the brush density increases. At low densities, the collapsed brush is highly inhomogeneous and patterned forming bunches composed of neighboring chains due to favorable polymer-polymer interaction. At high densities, the brush is expanded even in the bad solvent due to steric restrictions. In addition, we considered a model system similar to the PINR-acetone-benzene system, but with the interactions between the solvent components worsened to the limit of miscibility. Enhanced contrast between good and bad solvents facilitates absorption of the good solvent by the brush, shifting the collapsed-expanded brush transformation to lower concentrations of the good solvent. This effect is especially pronounced for higher brush densities.
Subject (authority = RUETD)
Topic
Chemical and Biochemical Engineering
Subject (authority = ETD-LCSH)
Topic
Particle dynamics analysis
Subject (authority = ETD-LCSH)
Topic
Solvents--Analysis
Subject (authority = ETD-LCSH)
Topic
Polymers
RelatedItem (type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_5736
PhysicalDescription
Form (authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (iv, 36 p. : ill.)
Note (type = degree)
M.S.
Note (type = bibliography)
Includes bibliographical references
Note (type = statement of responsibility)
by Jianli Cheng
RelatedItem (type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier (type = local)
rucore19991600001
Location
PhysicalLocation (authority = marcorg); (displayLabel = Rutgers, The State University of New Jersey)
Rutgers University. Graduate School - New Brunswick
AssociatedObject
Type
License
Name
Author Agreement License
Detail
I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.