化学
超分子化学
自组装
手性(物理)
穿孔
超分子手性
立体化学
纳米技术
高分子化学
结晶学
有机化学
晶体结构
复合材料
手征对称性
物理
材料科学
量子力学
Nambu–Jona Lasinio模型
冲孔
夸克
作者
Lili Han,Yu-Wei Sun,Zhan‐Wei Li
摘要
Supramolecular assemblies with chiral helical structures play pivotal roles in biological systems, molecular sensing, chiral nanomaterials, and optoelectronic devices. Understanding the formation mechanisms of such chiral assemblies is essential for the rational design and precise control of their morphologies and functions. However, the complex noncovalent interactions and multiscale assembly pathways pose significant challenges to unveiling the underlying mechanisms. Herein, we introduce a generic patchy-ellipsoid-chain model that enables efficient coarse-grained molecular dynamics simulations to elucidate the assembly kinetics of supramolecular chiral helical microtoroids. Our simulations reveal that the formation of chiral helical microtoroids arises from the synergistic interplay of molecular chirality, directional noncovalent interactions, and solvophobic effects, proceeding through two distinct kinetic pathways: perforation and cyclization. Notably, the perforation pathway predominates due to energetically favorable π-π stacking interactions. This work provides both a robust modeling framework and mechanistic insights into supramolecular chiral self-assembly, offering rational strategies for the design of tailored supramolecular chiral structures.
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