Multi-scale modeling and synthesis of polyester ionomers

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DOIResolve DOI: http://doi.org/10.1039/c3cp44285c
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TypeArticle
Journal titlePhysical Chemistry Chemical Physics
ISSN1463-9076
Volume15
Issue16
Pages61286138; # of pages: 11
AbstractSimulations of microphase separation are carried out using the dissipative particle dynamics (DPD). By varying the concentration and temperature of resin solutions we explore mesomorphologies supported by the all-atom models. We found that for a low degree of functionalization the homogeneously distributed ionomers self-assemble into spherical micelles at solid loads below 31 wt%, subject to the activation energy barrier for the gradual growth of pre-micellar aggregates. Computed optimum aggregation numbers exhibit sensitivity to both the temperature-dependent interfacial tension and the ionic content and compare well with the experimental observations. This journal is © the Owner Societies.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology (NINT-INNT)
Peer reviewedYes
NPARC number21269887
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Record identifier4f143a14-98bd-4714-bd65-bcc675fc0426
Record created2013-12-13
Record modified2016-05-09
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