A Cellular‐Automata Model of the Structure of Bulk Water

Cellular‐automata (CA) models of bulk water in the liquid state produce a series of patterns of the water structure, differing in the extent of binding of H 2 O molecules. The fractions of H 2 O molecules unbound, and those bound to one, two, three or four neighbors, designated f 0 , f 1 , f 2 , f 3 , and f 4 , resp., become structural descriptors of water at various temperatures in the liquid state. The significance of these descriptors is challenged by examining their ability to correlate with a variety of physical properties. The quality of these relational equations demonstrates that the f x values present a structure alternative to the temperature (another physical property) in describing the structure of bulk water.