Journal Article

FZJ-2020-00389

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Aquivion Ionomer in Mixed Alcohol-Water Solution: Insights from Multi-Scale Molecular Modeling

Malek, A. ; Sadeghi, E. ; Jankovic, J. ; Eikerling, M.FZJ* ; Malek, K. (Corresponding author)FZJ*

2020
Soc. Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/26458  doi:10.1021/acs.jpcc.9b08969

Abstract: Short side-chain ionomers such as Aquivion are increasingly used in the fabrication of polymer electrolyte membrane fuel cells. Aquivion exhibits reduced gas crossover, enhanced glass transition temperature, better mechanical stability, and higher conductivity in comparison to Nafion, their long side chain relative. We performed atomistic molecular dynamics simulations of Aquivion at varying water contents and proportion of isopropanol mixed into the solvent and examined the structure and dynamics of the system. Atomistic simulations are followed by coarse-grained simulations to develop a coarse-grained model applicable to both long and short side chain ionomers. The density of Aquivion and Nafion membranes from simulations is calculated and compared with that from the experiment. The Aquivion system shows higher diffusion coefficients for water molecules and hydronium ions than the Nafion system. The water network morphology is analyzed as a function of water content.

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Contributing Institute(s):

1. IEK-13 (IEK-13)

Research Program(s):

1. 113 - Methods and Concepts for Material Development (POF3-113) (POF3-113)

Appears in the scientific report 2020

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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