Self-assembly morphology transition mechanism of similar amphiphilic molecules

Molecular self-assembly is a powerful synthesis method for nanomaterials. Promoting the development of self-assembly is not only conducive to the efficient preparation of nanomaterials but also promotes progress in other research fields. Therefore, it is necessary to enhance the advancement of molecular self-assembly, and the key is to deepen the understanding of the correlation between molecular characteristics and self-assembly morphologies. However, some similar amphipihlic molecules self-assemble into assemblies with significant morphology difference, which is challenging to clear the mechanism for experimenters. In this work, we explore the microscopic mechanism of six similar molecules by MD simulations, and the influences of molecular conformation, atomic groups, and polycyclic aromatic hydrocarbons on morphologies are discussed in detail. Our findings enrich the design principles of amphiphilic molecules for self-assembly, which promotes the modular design of molecular self-assembly. For similar amphiphilic molecules, the spatial arrangement and diffusion in micelles are the key influencing factors of the self-assembly morphology.