Cellular automata models of the influences on solute diffusion through water.

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.

Models of solute aggregation using cellular automata.

A series of models using cellular automata (CA) are created to examine the influences on the phenomenon of solute aggregation. The models used the variations in hydropathic states of the solutes to produce changes in the clustering patterns. It was found that an increase in the hydrophobic character of the solute molecules led to greater aggregation. The effect of concentration of solutes was also modeled. These preliminary models of solute aggregation serve as the basis for subsequent models relative to both biological receptor interactions, and the fate and transport of environmental contaminants of interest.

Cellular-automata models of solid-liquid interfaces.

A series of cellular-automata (CA) models have been created, simulating relationships between water (or aqueous solutions) and solid surfaces of differing hydropathic (i.e., hydrophilic or hydrophobic) nature. Both equilibrium- and dynamic-flow models were examined, employing simple breaking and joining rules to simulate the hydropathic interactions. The CA simulations show that water accumulates near hydrophilic surfaces and avoids hydrophobic surfaces, forming concave-up and concave-down meniscuses, resp., under equilibrium conditions. In the dynamic-flow simulations, the flow rate of water was found to increase past a wall surface as the surface became less hydrophilic, reaching a maximum rate when the solid surface was of intermediate hydropathic state, and then declining with further increase in the hydrophobicity of the surface. Solution simulations show that non-polar solutes tend to achieve higher concentrations near hydrophobic-wall surfaces, whereas other hydrophobic/hydrophilic combinations of solutes and surfaces do not show such accumulations. Physical interpretations of the results are presented, as are some possible biological consequences.