Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5147885 | International Journal of Hydrogen Energy | 2016 | 7 Pages |
Abstract
Hydroxyl ionic conductivities of anion exchange membrane with three different imidazolium group positions were studied. Models of Poly (aryl ether oxadiazole) anion-exchange membranes with the same degree of functionality were investigated by molecular dynamics simulation. Mean square displacement (MSD) was applied for hydroxyl ions, H2O and methanol diffusion coefficient calculation. The distance of N+-N+, N-OH-O was analyzed using radial distribution function (RDF). Simulation results shown that hydroxyl ions had more chances to appear around imidazole radical groups. The hydroxyl ionic conductivity of Line-type, Meta-type and Diagonal-type respectively were 7.74 Ã 10â2 S·cmâ1, 4.66 Ã 10â2 S cmâ1 and 1.78 Ã 10â2 S cmâ1. The diffusion rate of CH3OH molecules had the same trends with OHâ particles, reducing from the Line-type to Diagonal-type.
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Authors
Lei Feng, Xuefei Zhang, Chao Wang, Xue Li, Yubin Zhao, Xiaofeng Xie, Yafei Lv,