Factors influencing thermal solidification of bent-core trimers

Abstract

Bent-core trimers are a simple model system for which the competition between crystallization and glass-formation can be tuned by varying a single parameter:\ the bond angle ${\theta }_0$. Using molecular dynamics simulations, we examine how varying ${\theta }_0$ affects their thermal solidification. By examining trends with ${\theta }_0$, comparing these to trends in trimers' jamming phenomenology, and then focusing on the six ${\theta }_0$ that are commensurable with close-packed crystalline order, we obtain three key results: \textbf{(i)} the increase in trimers' solidification temperature $T_s({\theta }_0)$ as they straighten (as ${\theta }_0\to 0^{\circ }$) is driven by the same gradual loss of \textit{effective} configurational freedom that drives athermal trimers' decreasing ${\varphi }_J({\theta }_0)$; \textbf{(ii)} ${\theta }_0$ that allow formation of both FCC and HCP order crystallize, while ${\theta }_0$ that only allow formation of HCP order glass-form; \textbf{(iii)} local cluster-level structure at temperatures slightly \textit{above} $T_s({\theta }_0)$ is highly predictive of whether trimers will crystallize or glass-form.

References in corpus (14)

• Is Random Close Packing of Spheres Well Defined?
• The role of local structure in dynamical arrest
• Extended corresponding-states behavior for particles with variable range attractions
• Identification of structure in condensed matter with the topological cluster classification
• Basic Understanding of Condensed Phases of Matter via Packing Models
• Identification of long-lived clusters and their link to slow dynamics in a model glass former
• Lifetimes and Lengthscales of Structural Motifs in a Model Glassformer
• Structure and kinetics in the freezing of nearly hard spheres
• Jamming of semiflexible polymers
• The effect of attractions on the local structure of liquids and colloidal fluids
• Crystallization of the Lewis-Wahnström ortho-terphenyl model
• Packing Concave Molecules in Crystals and Amorphous Solids: On the Connection between Shape and Local Structure
• Densest versus jammed packings of bent-core trimers
• Densest vs. jammed packings of 2D bent-core trimers