期刊
SOLID STATE IONICS
卷 145, 期 1-4, 页码 437-443出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0167-2738(01)00941-9
关键词
imidazole; proton conductivity; proton diffusion mechanism; ab initio molecular dynamics; numerical simulations
The diffusion mechanism of an excess proton in imidazole molecule chains is studied by Car-Parrinello-type ab initio molecular dynamics simulations. The diffusion process is described by a Grotthuss mechanism (structure diffusion) involving proton transfer and local rather than long-range cooperative reorientation of the imidazole chain. At T = 390 K, the proton transfer step is found to be fast with a time scale of 0.3 ps. The reorientation step is found to be rate-determining. According to our model, the time scale for the reorientation step is estimated to be approximately 30 ps in this temperature range. (C) 2001 Elsevier Science B.V. All rights reserved.
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