Models of liquid water depend sensitively on their description of van der Waals (vdW) interactions. The long-ranged vdW interactions dictate virtually all properties of condensed phases of water, yet many models lack a physically accurate description of these interactions. In particular, many first principles models of water yield poor descriptions of properties dependent on vdW forces. To illustrate the physical role of vdW interactions in liquid water, we examine short- and long-ranged interactions in classical models of bulk and interfacial water using concepts from perturbation and local molecular field theories of liquids. This deconstruction provides insight into the different roles that the local hydrogen bond network, dispersion forces, and long ranged dipolar interactions play in determining a variety of properties of water models. The insight provided by this analysis enables comparisons with first principles descriptions of water and their model-dependence. <br/>

Role of van der Waals interactions in models of liquid water

254th National Meeting (2017)

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