Brownian dynamics simulation of orientational behavior, flow-induced structure, and rheological properties of a suspension of oblate spheroid particles under simple shear

Abstract

Brownian dynamics (BD) simulations were carried out for suspensions of oblate spheroid particles interacting via the Gay-Berne (GB) potential. The oblate spheroid particles were applied as a model of disc-like particles and the system of suspension of the particles was considered. Numerically analyzed were both the change in phase with the number density of the particles at equilibrium state and the behavior of the particles in simple shear flows. The system changed from isotropic phase to nematic one with increasing the particle concentration. In the simulation of shear flows, the shear was imposed upon the systems in nematic phase at equilibrium. The systems exhibited various motions of the director depending on the shear rate, e.g. the continuous rotation of director at low shear rates, the wagging at moderate shear rates, and the flow aligning at high shear rates. Temporal change in inner structure of suspensions was also analyzed and collapse of initial particle configurations due to shear was found. Moreover, rheological properties of the suspension were investigated. The numerical simulation predicted the shear-thinning in viscosity, negative first normal stress difference, and positive second normal stress difference, and these results qualitatively agreed with the predictions using a constitutive equation for discotic nematics. The present study proved that the BD simulation using spheroid particles interacting via the GB potential is an effective approach for investigating the flow behavior and flow-induced structure of suspensions of disklike particles at a particulate level.