Structural and transport phenomena of urocanate-based proton carrier in sulfonated poly(ether ether ketone) membrane composite

Nimmanpipug, Piyarat and Kodchakorn, Kanchanok and Lee, Vannajan Sanghiran and Yana, Janchai and Jarumaneeroj, Chatchai and Phongtamrug, Suttinun and Chirachanchai, Suwabun (2018) Structural and transport phenomena of urocanate-based proton carrier in sulfonated poly(ether ether ketone) membrane composite. Journal of Polymer Science Part B: Polymer Physics, 56 (24). pp. 1625-1635. ISSN 0887-6266

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Official URL: https://doi.org/10.1002/polb.24753

Abstract

Proton transport is one of crucial phenomena in electrolytic part highly considered to overcome a limit in fuel cell efficiency improvement. Proton conducting organic electrolyte was modeled and simulated at atomistic level of calculation by doping of butyl urocanate (C4U), a composite material with imidazole substructure, with sulfonated poly(ether ether ketone) (SPEEK) amorphous membrane at various working temperature. Molecular dynamics simulations were used to investigate structural and dynamics characteristic of C4U in the membrane comparing with the SPEEK-hydronium membrane model as a control. From simulations, thermal effect on water and proton carriers cluster surrounding the sulfonate groups was explored. At higher temperature, the more transport dynamics of C4U ions in SPEEK membranes were found than that of hydronium ions in the control system. Likewise, phase separation of hydrophobic and hydrophilic parts was taken into consideration here. A critical role of the enhancing proton conductivity by increasing the diffusion coefficient at temperature beyond C4U melting point in composite polymer membrane was emphasized.

Item Type: Article
Uncontrolled Keywords: fuel cell; molecular dynamics simulations; proton conductivity; sulfonated poly(ether ether ketone) membrane
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Divisions: Faculty of Science > Dept of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 03 May 2019 08:24
Last Modified: 03 May 2019 08:24
URI: http://eprints.um.edu.my/id/eprint/21122

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