Predicting the solvation structure and vehicular diffusion of hydroxide ion in an anion exchange membrane using nonreactive molecular dynamics simulation

Abstract The anion exchange membranes (AEM) are generally simulated using ab initio or reactive molecular dynamics (MD) simulation approach. However, the applicability’s of these methods are still limited by computational cost, availability of force-field, transferability, etc. Empirical force-field based MD simulation can predict structure and dynamics at a lower computational cost. Considering polarizable models for hydroxide ion and water in combination with a non-polarizable model of AEM polymer, we simulate hydrated AEM. The simulated solvation structure and non-reactive dynamics are in reasonable agreement with literature. A detailed study has revealed that the diffusion of the hydroxide ion and water approximately follow hydrodynamics.