Analysis of 3D hydration structures using differential spatial distributions

Spatial distribution functions have become an important tool in the analysis of organic molecules in aqueous systems. Here we establish a technique of differential spatial distribution functions to help analyze hydration of organic compounds with aromatic rings. We find that the π bonding of hydrated molecules is most sensitive to any changes in molecular structure and temperature. We also test different interaction potentials currently available for aromatic molecules, and find that aside from small differences in π bonding, there is generally no significant effect on coordination structure.