Mechanism of Proton Transport in Proton Exchange Membranes: Insights from Computer Simulation

The solvation and transport of hydrated protons in proton exchange membranes (PEMs) such as NafionTM will be described using a novel multi-state reactive molecular dynamics (MD) approach, combined with large scale MD simulation to help probe various PEM morphological models. The multi-state MD methodology allows for the treatment of explicit (Grotthuss) proton shuttling and charge defect delocalization which, in turn, can strongly influence the properties of the hydrated protons in various aqueous and complex environments. A significant extension of the methodology to treat highly acidic (low pH) environments such as the hydrophilic domains of a PEM will be presented. Recent results for proton solvation and transport in NafionTM will be described which reveal the significant role of Grotthuss shuttling and charge defect delocalization on the excess proton solvation structures and transport properties. The role of PEM hydration level and morphology on these properties will also be described.