Kinetic Monte Carlo study of structural proton diffusion along a one-dimensional path

We study the structural diffusion coefficient of protons in a chain-like system by the means of KMC simulations. To perform specific calculations, we adopted parameter values in our model that correspond to the benzimidazole crystal. As we have shown, the structural diffusion follows the Arrhenius-like thermal dependence with an effective activation energy of 2.01 eV.