Numerical modeling of the heterocycle intercalated proton-conducting polymers at various mole ratios

• A novel application of the kinetic Monte Carlo to polymer–azole blend materials.
• The Vogel–Tamman–Fulcher-like behavior is obtained from the Grotthuss mechanism.
• The concordance with VTF law does not definitely show the polymer segmental motion.

The kinetic Monte Carlo simulations are employed to study the proton conductivity for anhydrous heterocyclic based polymers. The proton transport is based on a two-step process called the Grotthuss mechanism. In the referring system the proton concentration depends on the relative molar ratio, x, of the benzimidazole and the polystyrene sulfonic acid. Available experimental data with contrasting behavior are fitted and interpreted in terms of our microscopic model. Moreover, it has been shown that the current behavior similar to the Vogel–Tamman–Fulcher law can be reproduced with high precision on the basis of the Grotthuss mechanism.