The kinetic Monte Carlo method is applied to examine effects of hydrostatic pressure on the benzimidazolium azelate (BenAze) proton conductivity. Following the experimental indications the recently proposed model has been modified to simulate the transport phenomena under moderate pressure, resulting in a very good agreement between numerical and experimental results. We demonstrate that the pressure-induced changes in the proton conductivity can be attributed to solely two parameters: the length of the hydrogen bond and the amplitude of lattice vibrations while other processes play a more minor role. It may provide an insight into tailoring new materials with improved proton-conducting properties. Furthermore, in high-pressure regime we anticipate the crossover from the increasing to decreasing temperature dependence of the proton conductivity resulting from the changes in the hydrogen-bond activation barrier with increased pressure.
@article{arxiv.1412.2816,
title = {The proton conductivity in benzimidazolium azelate under moderate pressure},
author = {T. Masłowski and A. Drzewiński and P. Ławniczak and M. Zdanowska-Frączek and J. Ulner},
journal= {arXiv preprint arXiv:1412.2816},
year = {2015}
}