Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach.

A coarse-graining approach has been developed to replace the effect of explicit ions with an effective pair potential between charged sites in anisotropic colloidal particles by optimizing a potential of mean force against the results of simulations of two such colloidal particles with all ions in a cell model. More specifically, effective pair potentials were obtained for charged platelets in electrolyte solutions by simulating two rotating parallel platelets with ions at the primitive model level, enclosed in a cylindrical cell. One-component bulk simulations of many platelets interacting via the effective pair potentials are in excellent agreement with the corresponding bulk simulations with all mobile charges present. The bulk simulations were mainly used to study the effects of platelet size, flexibility, and surface charge density on platelet aggregation in an aqueous 2:1 electrolyte, but systems in a 1:1 electrolyte were also investigated.