Dependence of electroosmosis on polymer structure in proton exchange membranes

Effects of polymer structure on the electroosmosis in proton exchange membranes (PEMs) have been investigated using a reactive molecular dynamics simulation. An anharmonic two-state empirical valence bond (αTS-EVB) model has been used to describe efficiently excess proton transport via the Grotthuss...

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Autores principales:	Takuya MABUCHI, Takashi TOKUMASU
Formato:	article
Lenguaje:	EN
Publicado:	The Japan Society of Mechanical Engineers 2017
Materias:	molecular dynamics pefc proton hopping electroosmosis proton exchange membrane Mechanical engineering and machinery TJ1-1570
Acceso en línea:	https://doaj.org/article/437d360242634ed2b7778b9d213fafd6
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spelling	oai:doaj.org-article:437d360242634ed2b7778b9d213fafd62021-11-26T07:11:27ZDependence of electroosmosis on polymer structure in proton exchange membranes2187-974510.1299/mej.17-00054https://doaj.org/article/437d360242634ed2b7778b9d213fafd62017-09-01T00:00:00Zhttps://www.jstage.jst.go.jp/article/mej/4/5/4_17-00054/_pdf/-char/enhttps://doaj.org/toc/2187-9745Effects of polymer structure on the electroosmosis in proton exchange membranes (PEMs) have been investigated using a reactive molecular dynamics simulation. An anharmonic two-state empirical valence bond (αTS-EVB) model has been used to describe efficiently excess proton transport via the Grotthuss hopping mechanism. The electroosmotic drag coefficients (i.e., the number of water molecules transferred through the membrane per proton) has been evaluated directly in PEMs consisting of various equivalent weights (EWs). The electroosmotic drag coefficients from the MD simulations are in good agreement with the available experimental values at studied levels of hydration. It is shown that for low water contents the connectivity of the water clusters decreases with increasing EW, leading to a decrease in the electroosmotic drag coefficients. The proton and water mobility is also found to decrease with increasing EW because of the structural changes in the water cluster domains. The present simulations provide quantitative information about the direct link between electroosmosis and nanoscopic water domain structure in different polymer structuresTakuya MABUCHITakashi TOKUMASUThe Japan Society of Mechanical Engineersarticlemolecular dynamicspefcproton hoppingelectroosmosisproton exchange membraneMechanical engineering and machineryTJ1-1570ENMechanical Engineering Journal, Vol 4, Iss 5, Pp 17-00054-17-00054 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	molecular dynamics pefc proton hopping electroosmosis proton exchange membrane Mechanical engineering and machinery TJ1-1570
spellingShingle	molecular dynamics pefc proton hopping electroosmosis proton exchange membrane Mechanical engineering and machinery TJ1-1570 Takuya MABUCHI Takashi TOKUMASU Dependence of electroosmosis on polymer structure in proton exchange membranes
description	Effects of polymer structure on the electroosmosis in proton exchange membranes (PEMs) have been investigated using a reactive molecular dynamics simulation. An anharmonic two-state empirical valence bond (αTS-EVB) model has been used to describe efficiently excess proton transport via the Grotthuss hopping mechanism. The electroosmotic drag coefficients (i.e., the number of water molecules transferred through the membrane per proton) has been evaluated directly in PEMs consisting of various equivalent weights (EWs). The electroosmotic drag coefficients from the MD simulations are in good agreement with the available experimental values at studied levels of hydration. It is shown that for low water contents the connectivity of the water clusters decreases with increasing EW, leading to a decrease in the electroosmotic drag coefficients. The proton and water mobility is also found to decrease with increasing EW because of the structural changes in the water cluster domains. The present simulations provide quantitative information about the direct link between electroosmosis and nanoscopic water domain structure in different polymer structures
format	article
author	Takuya MABUCHI Takashi TOKUMASU
author_facet	Takuya MABUCHI Takashi TOKUMASU
author_sort	Takuya MABUCHI
title	Dependence of electroosmosis on polymer structure in proton exchange membranes
title_short	Dependence of electroosmosis on polymer structure in proton exchange membranes
title_full	Dependence of electroosmosis on polymer structure in proton exchange membranes
title_fullStr	Dependence of electroosmosis on polymer structure in proton exchange membranes
title_full_unstemmed	Dependence of electroosmosis on polymer structure in proton exchange membranes
title_sort	dependence of electroosmosis on polymer structure in proton exchange membranes
publisher	The Japan Society of Mechanical Engineers
publishDate	2017
url	https://doaj.org/article/437d360242634ed2b7778b9d213fafd6
work_keys_str_mv	AT takuyamabuchi dependenceofelectroosmosisonpolymerstructureinprotonexchangemembranes AT takashitokumasu dependenceofelectroosmosisonpolymerstructureinprotonexchangemembranes
_version_	1718409714994249728

Dependence of electroosmosis on polymer structure in proton exchange membranes

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