Coarse-grained molecular dynamics simulation to reproduce phase-separated structures in graft-type polymer electrolyte membranes

Shun Okushima, Shin Hasegawa, Toshihiro Kawakatsu, Yasunari Maekawa

Research output: Contribution to journalArticlepeer-review

Abstract

A coarse-grained molecular dynamics method is applied to the structural analysis of the amorphous region of a polymer electrolyte membrane (PEM) comprising an ethylene-co-tetrafluoroethylene (ETFE), poly(styrene sulfonic acid) (PSSA), and water. The simulated PEM structures reproduce two phase-separated structures comprising hydrophobic ETFE and hydrophilic PSSA/water. The X-ray scattering intensity calculated from the simulation data is consistent with that in the experiment. Both scattering intensity profiles show Porod's law in the lower-q region and exhibit a shoulder peak in the higher-q region, originating from the interface between the hydrophobic/hydrophilic phases and derived from a correlation between sulfonic acid groups, respectively. From an analysis using structure factors, it is shown that there is a phase-separated structure between polystyrene and water in the hydrophilic region. Radial distribution functions show hydrophobic interaction between the benzene unit in the PSSA and a unit in ETFE and miscibility between a sulfonic acid group and water.

Original languageEnglish
Article number124036
JournalPolymer
Volume230
DOIs
Publication statusPublished - 2021 Sep 16

Keywords

  • Coarse-grained molecular dynamics simulation
  • Polymer electrolyte membrane
  • X-ray scattering

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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