Structural and dynamical equilibrium properties of hard board-like particles in parallel confinement

Abstract

We performed Monte Carlo and dynamic Monte Carlo simulations to model the diffusion of monodispersed suspensions composed of impenetrable cuboidal particles, specifically hard board-like particles (HBPs), in the presence of parallel hard walls. The impact of the walls was investigated by adjusting the size of the simulation box while maintaining constant packing fractions, fixed at η = 0.150, for systems consisting of HBPs with prolate, dual-shaped, and oblate geometries. We observed that increasing the distance between the walls led to the recovery of an isotropic bulk phase, while local particle organization near the walls remained stable. Due to their shape, oblate HBPs exhibit more efficient anchoring at wall surfaces compared to prolate shapes. The formation of nematic-like particle assemblies near the walls, confirmed by theoretical calculations based on density functional theory, significantly influenced local particle dynamics. This effect was particularly pronounced to the extent that a modest portion of cuboids near the walls tended to diffuse exclusively in planes parallel to the confinement, even more efficiently than observed in the bulk regions.