Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation

Abstract Performance and durability of polymer electrolyte membrane are critical to fuel cell quality. As fuel cell vehicles become increasingly popular, membrane fundamentals must be understood in detail. Here, this study used molecular dynamic simulations to explore the morphological effects of pe...

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Autor principal:	JinHyeok Cha
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/34cf5b9eb42e41bbab8e32b169cf3a40
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spelling	oai:doaj.org-article:34cf5b9eb42e41bbab8e32b169cf3a402021-12-02T13:34:10ZMorphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation10.1038/s41598-020-77971-62045-2322https://doaj.org/article/34cf5b9eb42e41bbab8e32b169cf3a402020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-77971-6https://doaj.org/toc/2045-2322Abstract Performance and durability of polymer electrolyte membrane are critical to fuel cell quality. As fuel cell vehicles become increasingly popular, membrane fundamentals must be understood in detail. Here, this study used molecular dynamic simulations to explore the morphological effects of perfluorosulfonic acid (PFSA)-based membranes on ionic conductivity. In particular, I developed an intuitive quantitative approach focusing principally on hydronium adsorbing to, and desorbing from, negatively charged sulfonate groups, while conventional ionic conductivity calculations featured the use of mean square displacements that included natural atomic vibrations. The results revealed that shorter side-chains caused more hydroniums to enter the conductive state, associated with higher ion conductivity. In addition, the hydronium path tracking showed that shorter side-chains allowed hydroniums to move among host groups, facilitating chain adsorption, in agreement with a mechanism suggested in earlier studies.JinHyeok ChaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q JinHyeok Cha Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
description	Abstract Performance and durability of polymer electrolyte membrane are critical to fuel cell quality. As fuel cell vehicles become increasingly popular, membrane fundamentals must be understood in detail. Here, this study used molecular dynamic simulations to explore the morphological effects of perfluorosulfonic acid (PFSA)-based membranes on ionic conductivity. In particular, I developed an intuitive quantitative approach focusing principally on hydronium adsorbing to, and desorbing from, negatively charged sulfonate groups, while conventional ionic conductivity calculations featured the use of mean square displacements that included natural atomic vibrations. The results revealed that shorter side-chains caused more hydroniums to enter the conductive state, associated with higher ion conductivity. In addition, the hydronium path tracking showed that shorter side-chains allowed hydroniums to move among host groups, facilitating chain adsorption, in agreement with a mechanism suggested in earlier studies.
format	article
author	JinHyeok Cha
author_facet	JinHyeok Cha
author_sort	JinHyeok Cha
title	Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
title_short	Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
title_full	Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
title_fullStr	Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
title_full_unstemmed	Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
title_sort	morphological effect of side chain on h3o+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/34cf5b9eb42e41bbab8e32b169cf3a40
work_keys_str_mv	AT jinhyeokcha morphologicaleffectofsidechainonh3otransferinsidepolymerelectrolytemembranesacrosspolymericchainviamoleculardynamicssimulation
_version_	1718392786673205248

Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation

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