Precursors of order in aggregates of patchy particles

TL;DR

This study computationally investigates local structural precursors of order in amorphous patchy particle systems, revealing unexpected correlations between local order signatures and particle symmetry, with implications for understanding crystallization.

Contribution

It identifies the strongest local order signatures in 4-patch tetrahedral particles and relates these to their aggregation behavior, contrasting with their crystallization tendencies.

Findings

Strong local order signature in 4-patch tetrahedral particles

Opposite trend observed between local order and crystallization ability

Correlation between rotational order and crystalline phases

Abstract

We study computationally the local structure of aggregated systems of patchy particles. By calculating the probability distribution functions of various rotational invariants we can identify the precursors of orientation order in amorphous phase. Surprisingly, the strongest signature of local order is observed for 4-patch particles with tetrahedral symmetry, not for 6-patch particles with the cubic one. This trend is exactly opposite to their known ability to crystallize. We relate this anomaly to the observation that a generic aggregate of patchy systems has coordination number close to 4. Our results also suggest a significant correlation between rotational order in the studied liquids with the corresponding crystalline phases, making this approach potentially useful for a broader range of patchy systems.