# Factors influencing thermal solidification of bent-core trimers

## TL;DR

This study uses molecular dynamics simulations to explore how the bond angle in bent-core trimers influences their thermal solidification, revealing key factors that determine crystallization versus glass formation.

## Contribution

It provides new insights into how bond angle variations affect solidification behavior and crystallization pathways in bent-core trimers, linking structural tendencies to thermodynamic and kinetic factors.

## Key findings

- Solidification temperature increases as trimers straighten.
- Certain bond angles favor FCC and HCP crystallization, others lead to glass formation.
- Local cluster structures above solidification temperature predict crystallization or glass formation.

## 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 $\phi_J(\theta_0)$; \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.