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A Cellular‐Automata Model of the Structure of Bulk Water
Author(s) -
Kier Lemont B.
Publication year - 2007
Publication title -
chemistry and biodiversity
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.427
H-Index - 70
eISSN - 1612-1880
pISSN - 1612-1872
DOI - 10.1002/cbdv.200790207
Subject(s) - chemistry , molecule , cellular automaton , liquid water , series (stratigraphy) , water model , variety (cybernetics) , physical property , thermodynamics , biological system , chemical physics , computational chemistry , physics , mathematics , organic chemistry , algorithm , molecular dynamics , statistics , paleontology , biology
Abstract 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.