Densest versus jammed packings of bent-core trimers.

Abstract

We identify putatively maximally dense packings of tangent-sphere trimers with fixed bond angles (θ=θ_{0}), and contrast them to the disordered jammed states they form under quasistatic and dynamic athermal compression. Incommensurability of θ_{0} with three-dimensional (3D) close packing does not by itself inhibit formation of dense 3D crystals; all θ_{0} allow formation of crystals with ϕ_{max}(θ_{0})>0.97ϕ_{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 accommodate the incommensurability. All systems have ϕ_{J} significantly below the monomeric value, indicating that trimers' quenched bond-length and bond-angle constraints always act to promote jamming. ϕ_{J} varies strongly with θ_{0}; straight (θ_{0}=0) trimers minimize ϕ_{J} while closed (θ_{0}=120^{∘}) trimers maximize it. Marginally jammed states of trimers with lower ϕ_{J}(θ_{0}) exhibit quantifiably greater disorder, and the lower ϕ_{J} for small θ_{0} is apparently caused by trimers' decreasing effective configurational freedom as they approach linearity.