Kinetic Monte Carlo simulations of proton conductivity
Materials Science
2014-08-27 v1 Statistical Mechanics
Abstract
The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a widespread belief that this mechanism is responsible for fast proton mobility. We showed in detail that the relative frequency of reorientation and diffusion processes is crucial for the conductivity. Moreover, the current dependence on proton concentration has been analyzed. In order to test our microscopic model the proton transport in polymer electrolyte membranes based on benzimidazole C7H6N2 molecules is studied.
Keywords
Cite
@article{arxiv.1408.6165,
title = {Kinetic Monte Carlo simulations of proton conductivity},
author = {T. Masłowski and A. Drzewiński and J. Ulner and J. Wojtkiewicz and M. Zdanowska-Frączek and K. Nordlund and A. Kuronen},
journal= {arXiv preprint arXiv:1408.6165},
year = {2014}
}
Comments
19 pages, 8 figures, revtex