Multi-scale modeling and synthesis of polyester ionomers

Literature Information

Publication Date 2013-02-05
DOI 10.1039/C3CP44285C
Impact Factor 3.676
Authors

Dragan Nikolić, Karen A. Moffat, Valerie M. Farrugia, Alexander E. Kobryn, Sergey Gusarov, Jordan H. Wosnick


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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