Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters

Koji Okuwaki, Yuji Mochizuki, Hideo Doi, Shutaro Kawada, Taku Ozawa, Kenji Yasuoka

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The mesoscopic structures of polymer electrolyte membrane (PEM) affect the performances of fuel cells. Nafion® with the Teflon® backbone has been the most widely used of all PEMs, but sulfonated poly-ether ether-ketone (SPEEK) having an aromatic backbone has drawn interest as an alternative to Nafion. In the present study, a series of dissipative particle dynamics (DPD) simulations were performed to compare Nafion and SPEEK. These PEM polymers were modeled by connected particles corresponding to the hydrophobic backbone and the hydrophilic moiety of sulfonic acid group. The water particle interacting with Nafion particles was prepared as well. The crucial interaction parameters among DPD particles were evaluated by a series of calculations based on the fragment molecular orbital (FMO) method in a non-empirical way (Okuwaki et al., J. Phys. Chem. B, 2018, 122, 338-347). Through the DPD simulations, the water and hydrophilic particles aggregated, forming cluster networks surrounded by the hydrophobic phase. The structural features of formed water clusters were investigated in detail. Furthermore, the differences in percolation behaviors between Nafion and SPEEK revealed much better connectivity among water clusters by Nafion. The present FMO-DPD simulation results were in good agreement with available experimental data.

Original languageEnglish
Pages (from-to)34582-34595
Number of pages14
JournalRSC Advances
Volume8
Issue number60
DOIs
Publication statusPublished - 2018 Jan 1

Fingerprint

Molecular orbitals
Electrolytes
Polyether ether ketones
Polymers
Membranes
Water
Computer simulation
Polytetrafluoroethylenes
Fuel cells
Sulfonic Acids
Polytetrafluoroethylene
Acids
perfluorosulfonic acid

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters. / Okuwaki, Koji; Mochizuki, Yuji; Doi, Hideo; Kawada, Shutaro; Ozawa, Taku; Yasuoka, Kenji.

In: RSC Advances, Vol. 8, No. 60, 01.01.2018, p. 34582-34595.

Research output: Contribution to journalArticle

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