title: Multi-scale modeling and synthesis of polyester ionomers.
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.
authors.affiliation: National Institute for Nanotechnology, National Research Council of Canada, Edmonton, AB T6G 2M9, Canada.
authors.forename: Dragan
authors.initials: D
authors.lastname: Nikolić
authors.forename: Karen A
authors.initials: KA
authors.lastname: Moffat
authors.forename: Valerie M
authors.initials: VM
authors.lastname: Farrugia
authors.forename: Alexander E
authors.initials: AE
authors.lastname: Kobryn
authors.forename: Sergey
authors.initials: S
authors.lastname: Gusarov
authors.forename: Jordan H
authors.initials: JH
authors.lastname: Wosnick
authors.forename: Andriy
authors.initials: A
authors.lastname: Kovalenko