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000872924 1001_ $$0P:(DE-HGF)0$$aMalek, Ali$$b0
000872924 245__ $$aAquivion Ionomer in Mixed Alcohol-Water Solution: Insights from Multi-Scale Molecular Modeling
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000872924 520__ $$aShort side-chain ionomers such as Aquivion are increasingly used in the fabrication of polymer electrolyte membrane fuel cells. Aquivion exhibits reduced gas crossover, enhanced glass transition temperature, better mechanical stability, and higher conductivity in comparison to Nafion, their long side chain relative. We performed atomistic molecular dynamics simulations of Aquivion at varying water contents and proportion of isopropanol mixed into the solvent and examined the structure and dynamics of the system. Atomistic simulations are followed by coarse-grained simulations to develop a coarse-grained model applicable to both long and short side chain ionomers. The density of Aquivion and Nafion membranes from simulations is calculated and compared with that from the experiment. The Aquivion system shows higher diffusion coefficients for water molecules and hydronium ions than the Nafion system. The water network morphology is analyzed as a function of water content.
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000872924 7001_ $$0P:(DE-HGF)0$$aSadeghi, Ehsan$$b1
000872924 7001_ $$0P:(DE-HGF)0$$aJankovic, Jasna$$b2
000872924 7001_ $$0P:(DE-Juel1)178034$$aEikerling, Michael$$b3$$ufzj
000872924 7001_ $$0P:(DE-Juel1)181057$$aMalek, Kourosh$$b4$$eCorresponding author
000872924 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/acs.jpcc.9b08969$$gp. acs.jpcc.9b08969$$p3429-3438$$tThe journal of physical chemistry <Washington, DC> / C C, Nanomaterials and interfaces$$v124$$x1932-7455$$y2020
000872924 8564_ $$uhttps://juser.fz-juelich.de/record/872924/files/MD_Manuscript_JPC_Jan_2020_final_Aquivion%20Ionomer%20in%20Mixed%20Alcohol%E2%88%92Water%20Solution_Insights%20from.pdf$$yPublished on 2020-01-16. Available in OpenAccess from 2021-01-16.
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