The over-riding goal of molecular-level simulations of hydrated proton exchange membranes (PEMs) is to provide a fundamental understanding of key structure/property relationships. Of particular interest in PEMs is the role that the change in polymer electrolyte chemistry has on the morphology of hydrated membrane, because it is the morphology of the nanoscale aqueous domain distributed through-out the membrane that is largely responsible for the observed proton conductivity. Molecular simulations commonly provide a myriad of structural measures of the hydrated membrane, including pair correlation functions and water cluster distributions. In generating structure/property relationships it is therefore critical to identify key measures of structure with which the membrane is characterized.
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