Cellular-Automata Models of Solid-Liquid Interfaces

• Published in: Chemistry & biodiversity Vol. 4; no. 11; pp. 2555 - 2563
• Main Authors: Cheng, Cho-Kun, Kier, Lemont B.
• Format: Journal Article
• Language: English
• Published: Zürich WILEY-VCH Verlag 01.11.2007; WILEY‐VCH Verlag
• Subjects: Cellular-automata (CA) models; Chemistry, Physical - methods; Hydrophobic and Hydrophilic Interactions; Hydrophobic effect; Models, Chemical; Solid-liquid interface; Solubility; Solute accumulation; Solutions - chemistry; Surface Properties; Wall effect
• DOI: 10.1002/cbdv.200790209
• ISSN: 1612-1872

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.