Ionomer dispersion in dilute solution studied by coarse-grained molecular dynamics

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Ionomer aggregations in a mixture of 1-propanol (NPA) and water have been investigated using coarse-grained molecular dynamics simulations. To perform simulations of larger systems and longer time spans compared with atomistic simulations, the reduced spatial resolution of the bead representation based on the relative free energy difference was used as a coarse-grained model. The dependence of NPA content on the ionomer structures was studied by systematically changing the NPA content in the system. The self-assembly behavior of ionomers into cylindrical bundle-like aggregates was observed for all NPA content solutions, which are in good agreement with the experimental scattering measurements.

Original languageEnglish
Title of host publication4th International Tropical Renewable Energy Conference, i-TREC 2019
EditorsEny Kusrini, I. Gde Dharma Nugraha
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735420144
DOIs
Publication statusPublished - 2020 Sep 3
Event4th International Tropical Renewable Energy Conference 2019, i-TREC 2019 - Bali, Indonesia
Duration: 2019 Aug 142019 Aug 16

Publication series

NameAIP Conference Proceedings
Volume2255
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference4th International Tropical Renewable Energy Conference 2019, i-TREC 2019
CountryIndonesia
CityBali
Period19/8/1419/8/16

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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