Hydrogen-Bond Network of Water by Complex Network Analysis Molecular networks defined by intermolecular interactions (e.g. hydrogen bonding) share many similarities with the complex and distributed networks found in computer science. Network algorithms have recently been developed to characterize molecular networks. A complex network analysis package ChemNetworks¹, whose purpose is to process trajectories of molecular systems into a graph formalism based on userspecified parameters defining the intermolecular interactions that result in edges between the molecules (vertices) of interest, will be introduced. Several topological network analyses including network neighborhood, the determination of geodesic paths, the degree census, and direct structural searches are available within the package. It has been a long-standing goal to develop a universal hydrogen-bond network for water. I will describe our recent progress towards a universal description of the hydrogen-bond network of liquid water² , utilizing novel network analysis techniques implemented in ChemNetworks software package. The structure and dynamics of “universal” hydrogen-bond network of simulated water will be discussed from a complex network analysis perspective.

1 A. Ozkanlar and A. E. Clark J. Comput. Chem. 2014, 35, 495-505.

2 A. Ozkanlar; T. Zhou and A. E. Clark J. Chem. Phys. 2014, 141, 214107.