Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)

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题名:	Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)
作者:	Komarov,PV;Veselov,IN;Chu,PP;Khalatur,PG;Khokhlov,AR
贡献者:	化學學系
关键词:	FUEL-CELL APPLICATIONS;WATER-CONTAINING NAFION;BLOCK-COPOLYMER MELTS;STRUCTURAL ORGANIZATION;MOLECULAR-WEIGHT;PROTON;MORPHOLOGY;FIELD;TRANSPORT;DYNAMICS
日期:	2010
上传时间:	2012-03-27 18:07:47 (UTC+8)
出版者:	國立中央大學
摘要:	We report results of multiscale simulations of a hydrated ionomer membrane based on sulfonated poly(ether ether ketone) (sPEEK) that constitutes an important class of the promising membrane materials for fuel cell applications. Using atomistic and field-theoretic simulation techniques - classical molecular dynamics and dynamic density functional theory - we study the processes of self-organization in sPEEK membranes in the presence of water. At the same water content, both simulation techniques predict a similar structure of the hydrated membranes. The observed membrane morphology can be represented as a topologically complex sponge-like network consisting of irregular water-filled channels. Compared to Nafion, the channels in the sPEEK membrane are narrower. Nevertheless, the estimated percolation threshold in sPEEK is lower than for Nafion. (C) 2010 Elsevier B.V. All rights reserved.
關聯:	CHEMICAL PHYSICS LETTERS
显示于类别:	[化學學系] 期刊論文

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