The operational performance of many water purification materials is strongly influenced, at a fundamental level, by the structure, thermodynamics, and dynamics of interfacial water. Surface water properties play a key role in determining, for example, ion affinities and selectivities, foulant propensity, and interfacial transport. Thus, the ability to create heterogeneous surfaces that precisely manipulate hydration water provides an important platform for rationally designing these materials. In this talk, we discuss a combined experimental-computational approach to elucidate the impact of surface chemistry and topology on hydration water properties, and in turn to uncover relationships between these properties that suggest simpler surface design rules. We integrate molecular simulations with experimental Overhauser Dynamic Nuclear Polarization-Enhanced NMR (ODNP) techniques to quantify the behavior of water at a variety of model heterogeneous interfaces. In particular, we discuss the important role of surface water dynamics as it relates to hydrophobe solute affinity and surface water orientational entropy – all three providing important signatures of the impact of surface design on hydration water. Finally, we describe a computational design algorithm that repatterns surfaces to have targeted hydration water properties.

Programming hydration water with complex surfaces: Role of interfacial water dynamics

2019 Fall National Meeting

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