Structural analysis of disordered dimer packings

Abstract

Jammed disordered packings of non-spherical particles show significant variation in the packing density as a function of particle shape for a given packing protocol. Rotationally symmetric elongated shapes such as ellipsoids, spherocylinders, and dimers, e.g., pack significantly denser than spheres over a narrow range of aspect ratios, exhibiting a characteristic peak at aspect ratios of α_max ≈ 1.4–1.5. However, the structural features that underlie this non-monotonic behaviour in the packing density are unknown. Here, we study disordered packings of frictionless dimers in three dimensions generated by a gravitational pouring protocol in LAMMPS. Focusing on the characteristics of contacts as well as orientational and translational order metrics, we identify a number of structural features that accompany the formation of maximally dense packings as the dimer aspect ratio α is varied from the spherical limit. Our results highlight that dimer packings undergo significant structural changes as α increases up to α_max manifest in the reorganisation of the contact configurations between neighbouring dimers, increasing nematic order, and decreasing local translational order. Remarkably, for α > α_max our metrics remain largely unchanged, indicating that the peak in the packing density is related to the interplay of structural rearrangements for α < α_max and subsequent excluded volume effects with unchanged structure for α > α_max.