Diffuse interface field approach to modeling and simulation of self-assembly of charged colloidal particles of various shapes and sizes

Abstract A novel mesoscale simulation approach to modeling the collective interactions of charged colloidal particles allowing investigation of complex self-assembly processes is presented. Diffuse interface field variables are used to describe the shape, size, location and orientation of each individual particle within the computational domain. In addition, these field variables are used to determine the spatially resolved particle charge density distributions as well as the magnitude and direction of the electric field throughout the medium. Individual particle positions and rotations are updated in time as a result of long-range electrostatic and short-range repulsive forces and torques. Illustrative results of the model’s capability to evolve both monodisperse and binary distributions of charged particles of various shapes and charge characteristics are presented.