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

P. V. Komarov, I. N. Veselov, P. P. Chu, P. G. Khalatur, A. R. Khokhlov

研究成果: 雜誌貢獻期刊論文同行評審

53 引文 斯高帕斯(Scopus)

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.

原文???core.languages.en_GB???
頁(從 - 到)291-296
頁數6
期刊Chemical Physics Letters
487
發行號4-6
DOIs
出版狀態已出版 - 5 3月 2010

指紋

深入研究「Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)」主題。共同形成了獨特的指紋。

引用此