Temperature-driven self-assembly in a hexagonal mesophase-forming model: a dynamic and structural study

We investigate the self-assembly and phase transitions of a binary-particle system that forms a hexagonal mesophase, modeled via isotropic Stillinger-Weber interactions and studied with molecular dynamics simulations. Two characteristic temperatures emerge: the order-disorder transition T_OD, marking the onset of hexagonal order, and a higher temperature T where wormlike clustering of the minority component first appears in the isotropic phase. Using three complementary methods-(i) angular characterization, (ii) dynamic correlation analysis, and (iii) neighbor permanence time-we show how wormlike aggregates evolve below T and eventually align into the ordered mesophase at T_OD. These results clarify the interplay among clustering, dynamic organization, and structural signals in driving mesophase formation, offering insights into the fundamental mechanisms governing self-assembly in complex materials.