Brownian dynamics simulations of a cubic haematite particle suspension with a more effective treatment of steric layer interactions

Abstract

We have proposed a new repulsive layer model for describing the interaction between steric layers of coated cubic particles. This approach is an effective technique applicable to particle-based simulations such as a Brownian dynamics simulation of a suspension composed of cubic particles. 3D Brownian dynamics simulations employing this repulsive interaction model have been performed in order to investigate the equilibrium aggregate structures of a suspension composed of cubic haematite particles. It has been verified that Brownian dynamics employing the present steric interaction model are in good agreement with Monte Carlo results with respect to particle aggregate structures and particle orientational characteristics. From the viewpoint of developing a surface modification technology, we have also investigated a regime change in the aggregate structure of cubic particle in a quasi-2D system by means of Brownian dynamics simulations. If the magnetic particle–particle interaction strength is relatively strong, in zero applied magnetic field the particles aggregate in an offset face-to-face configuration. As the magnetic field strength is increased, the offset face-to-face structure is transformed into a more direct face-to-face contact configuration that extends throughout the whole simulation region.