title: Kinetic Monte Carlo simulations of proton conductivity.
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 C(7)H(6)N(2) molecules is studied.
authors.affiliation: Institute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland.
authors.forename: T
authors.initials: T
authors.lastname: Masłowski
authors.affiliation: Institute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland.
authors.forename: A
authors.initials: A
authors.lastname: Drzewiński
authors.affiliation: Institute of Low Temperature and Structure Research PAN, ul. Okólna 2, 50-422 Wrocław, Poland.
authors.forename: J
authors.initials: J
authors.lastname: Ulner
authors.affiliation: Department of Mathematical Methods in Physics, Faculty of Physics, University of Warsaw, ul. Hoża 74, 00-682 Warszawa, Poland.
authors.forename: J
authors.initials: J
authors.lastname: Wojtkiewicz
authors.affiliation: Institute of Molecular Physics, Polish Academy of Sciences, ul. M. Smoluchowskiego 17, 60-179 Poznań, Poland.
authors.forename: M
authors.initials: M
authors.lastname: Zdanowska-Frączek
authors.affiliation: Division of Materials Physics, Department of Physics, P.O. Box 43, FI-00014, University of Helsinki, Finland.
authors.forename: K
authors.initials: K
authors.lastname: Nordlund
authors.affiliation: Division of Materials Physics, Department of Physics, P.O. Box 43, FI-00014, University of Helsinki, Finland.
authors.forename: A
authors.initials: A
authors.lastname: Kuronen
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry; D007700:Kinetics; D009010:Monte Carlo Method; D011522:Protons; D012399:Rotation
chemical_list: D001562:Benzimidazoles; D011522:Protons; C031000:benzimidazole