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

TL;DR

This study uses kinetic Monte Carlo simulations to model proton conductivity in heterocyclic polymer systems, revealing how proton transport depends on molecular ratios and reproducing experimental behaviors with a microscopic model.

Contribution

It introduces a microscopic model based on the Grotthuss mechanism to accurately simulate proton conductivity in heterocyclic polymers at various molar ratios.

Findings

Proton conductivity varies with the molar ratio of benzimidazole to polystyrene sulfonic acid.

The model reproduces experimental data with high accuracy.

Proton transport behavior aligns with the Vogel-Tamman-Fulcher law.

Abstract

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.