Here we demonstrate that the distribution of molecular orientations at a water interface can be predicted based on simple considerations of hydrogen bonding. Specifically, we present a mean-field model of the water interface which is capable of predicting the distribution of molecular orientations based on the anisotropic interfacial density field. Using this model we will illustrate how substrate-induced distortions to water’s preferred hydrogen bonding network can be used to quantify the energetics of substrate-water interactions.

Hydrogen bonding and aqueous interfacial structure: A mean-field model and its application to hydrophilic solvation

250th National Meeting (2015)

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