Structural analysis of disordered dimer packings

TL;DR

This study investigates how the structure of disordered dimer packings changes with aspect ratio, revealing a peak in packing density at a specific aspect ratio due to structural reorganization and excluded volume effects.

Contribution

It identifies the structural features associated with maximum packing density in disordered dimer packings and explains the non-monotonic density behavior with aspect ratio.

Findings

Maximum packing density occurs at aspect ratio ~1.4-1.5.

Structural reorganization correlates with density peak.

Beyond the peak, structural metrics remain largely unchanged.

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 $\alpha_{\rm max}\approx 1.4-1.5$. 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 $\alpha$ is varied from the spherical limit. Our results highlight that dimer packings undergo significant structural changes as $\alpha$ increases up to $\alpha_{\rm max}$ manifest in the reorganisation of the contact configurations between neighbouring dimers, increasing nematic order, and decreasing local translational order. Remarkably, for $\alpha>\alpha_{\rm max}$ our metrics remain largely unchanged, indicating that the peak in the packing density is related to the interplay of structural rearrangements for $\alpha<\alpha_{\rm max}$ and subsequent excluded volume effects with unchanged structure for $\alpha>\alpha_{\rm max}$.