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Cellular Automata Models of the Influences on Solute Diffusion through Water
Author(s) -
Kier Lemont B.,
Cheng ChoKun,
Nelson Jean D.
Publication year - 2009
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.200800250
Subject(s) - diffusion , chemistry , cellular automaton , thermodynamics , cluster (spacecraft) , self diffusion , chemical physics , biological system , statistical physics , physics , algorithm , computer science , programming language , self service , marketing , biology , business
A cellular automata (CA) model of liquid water has been used to study self‐diffusion and the diffusion of a solute. The influences of temperature and solute hydropathic state are modeled as variables in this process. The self‐diffusion model correlates very well with earlier experimental data. The diffusion of a solute experiences variation with temperature and its hydropathic states. These influences are found to relate to models of free hydroxy groups and the average cavity cluster size in bulk water. These preliminary models serve as the basis for modeling solute diffusion for specific contaminants of interest (such as heavy metals like uranium) in a water system, and addressing its migration patterns with water relative to temperature.