Issue 16, 2013
From the journal:

Physical Chemistry Chemical Physics

Multi-scale modeling and synthesis of polyester ionomers†

Dragan Nikolić,a   Karen A. Moffat,b   Valerie M. Farrugia,b   Alexander E. Kobryn,a   Sergey Gusarov,a   Jordan H. Wosnickb  and  Andriy Kovalenko*ac  

* Corresponding authors

a National Institute for Nanotechnology, National Research Council of Canada, Edmonton, AB, Canada
E-mail: andriy.kovalenko@nrc-cnrc.gc.ca

b Xerox Research Centre of Canada, 2660 Speakman Drive, Mississauga, ON, Canada

c Department of Mechanical Engineering, University of Alberta, Edmonton, AB, Canada

Abstract

Simulations 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.

Graphical abstract: Multi-scale modeling and synthesis of polyester ionomers

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Article information

DOI
https://doi.org/10.1039/C3CP44285C
Article type
Paper
Submitted
30 Nov 2012
Accepted
04 Feb 2013
First published
05 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 6128-6138

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Multi-scale modeling and synthesis of polyester ionomers

D. Nikolić, K. A. Moffat, V. M. Farrugia, A. E. Kobryn, S. Gusarov, J. H. Wosnick and A. Kovalenko, Phys. Chem. Chem. Phys., 2013, 15, 6128 DOI: 10.1039/C3CP44285C

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