Dissipative Particle Dynamics Simulation of Self-assembly of Regio-isomeric

The self-assembly behavior of three regio-isomers, namely the ortho-,-, meta-,-, andpara-isomers, para-isomers, formed by double chains grafted at different vertices of cage-like molecules, was simulated using the dissipative particle dynamics (DPD) method. The results indicate that a long the varying length of the grafting chains the three regioisomers exhibit inconsistent regulation of the emergence and stability of self-assembled structures. Specifically, when the grafting chains are relatively short, the curvature of the ordered structures self-assembled by the tail chains increases in the order of ortho-,-, meta-,-, and para-isomer. In contrast, when the grafting chains are longer, the cage-like molecules in different isomers tend to stack into distinct bicontinuous structures. The simulation results also predict that the temperature of the order-disorder transition (TODT) T ODT ) for the three regio-isomers decreases in the order of ortho-,-, meta-,-, and para-,-, and this trend is consistent with the T ODT of the combined regio-isomers. The diverse phase behaviors in the regio-isomers can be understood from the different conformation of the chains and packing of the cage molecules. This study clarifies that the tiny differences in the structural unit can profoundly impact the self-assembled structures, which offers new insights into exploring unconventional order structures self-assembled in soft matters.