Multi-scale modeling and synthesis of polyester ionomers Journal Articles uri icon

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  • 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.


  • Nikolić, Dragan
  • Moffat, Karen
  • Farrugia, Valerie M
  • Kobryn, Alexander E
  • Gusarov, Sergey
  • Wosnick, Jordan H
  • Kovalenko, Andriy

publication date

  • 2013