A Cellular‐Automata Model of the Structure of Bulk Water
Lemont B. Kier · Chemistry & Biodiversity · 2007
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.