Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments
Tamar Zelovich, Mark E. Tuckerman
Abstract
In functionalized nanoconfined environments of the type employed in the study of anion exchange membranes (AEMs), a unique set of water layers forms as a result of the presence of cations and the proximity of the waters to the edges of the confining volume. In this work, we employ fully atomistic ab initio molecular dynamics in order to provide a clear picture of the solvation patterns and diffusion mechanisms of the hydroxide ion within each water layer. We find that each water layer supports a particular dominant coordination pattern for the hydroxide ion and that these solvation complexes differ among the layers. As these solvation structures affect the rate of hydroxide diffusion, it is suggested that different water layers can either promote or suppress diffusion. We believe the results presented in this work elucidate water layer features that influence hydroxide transport and can provide a guide for engineering AEMs with high hydroxide conductivity.