title: A cellular automata model of diffusion in aqueous systems.
abstract: A cellular automata model of a solute diffusing in water has been created and studied for the influential attributes. The results with this model are in agreement with experimental results; that is, that lipophilic solutes diffuse faster than do polar solutes. The model reveals that a solution composed of a relatively lipophilic solute permits a greater extent of diffusion of another solute. This observation is in agreement with the model showing a diffusion preference of a solute between two solutions made up of differing polarities. The solute diffuses farther into the lipophilic solution. A temperature-lipophilicity phase diagram shows the influence of these two attributes on the rate of diffusion. A model of diffusion through solutions containing stationary ingredients reveals a faster rate when the ingredient is lipophilic. We are led to a conclusion that the relative lipophilicity of solutes or stationary ingredients in a solution has a direct influence on the rates of diffusion of other solutes in their midst.
authors.affiliation: Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond 23298, USA.
authors.forename: L B
authors.initials: LB
authors.lastname: Kier
authors.forename: C K
authors.initials: CK
authors.lastname: Cheng
authors.forename: B
authors.initials: B
authors.lastname: Testa
authors.forename: P A
authors.initials: PA
authors.lastname: Carrupt
mesh_terms: D004058:Diffusion; D008956:Models, Chemical; D012996:Solutions / Q000737:chemistry*; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water