Densest versus jammed packings of bent-core trimers

Abstract

We identify putatively maximally dense packings of tangent-sphere trimers with fixed bond angles ($\theta ={\theta }_0$) using a novel method, and contrast them to the disordered jammed states they form under quasistatic and dynamic athermal compression. Incommensurability of ${\theta }_0$ with 3D close-packing does not by itself inhibit formation of dense 3D crystals; all ${\theta }_0$ allow formation of crystals with ${\varphi }_{max}({\theta }_0)>0.97{\varphi }_{cp}$. Trimers are always able to arrange into periodic structures composed of close-packed bilayers or trilayers of triangular-lattice planes, separated by ``gap layers'' that accomodate the incommensurability. All systems have ${\varphi }_J$ significantly below the monomeric value, indicating that trimers' quenched bond-length and bond-angle constraints always act to promote jamming. ${\varphi }_J$ varies strongly with ${\theta }_0$; straight (${\theta }_0=0$) trimers minimize ${\varphi }_J$ while closed (${\theta }_0=120^{\circ }$) trimers maximize it. Marginally jammed states of trimers with lower ${\varphi }_J({\theta }_0)$ exhibit quantifiably greater disorder, and the lower ${\varphi }_J$ for small ${\theta }_0$ is apparently caused by trimers' decreasing effective configurational freedom as they approach linearity.

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