Classical models of water vary tremendously in the complexity of their analytical expressions and subsequent bulk equilibrium observables. While properties like the density, dielectric constant and self-diffusion coefficients are well known for different models, less is understood about how these observables are related to changes in the more fundamental H-bonding properties at the local and global scales within a system. Our recently developed Page Rank analysis of H-bonding networks within water allows a unique way to investigate differences in the dynamic H-bonding patterns adopted within different water models. Herein we show differences in these H-bonding patterns and the impact of these deviations upon physical properties, including the solvation properties of a water model about various cations and anions.

Dynamical effects of the potential energy surface upon H-bonding networks

244th National Meeting (2012)

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