Kinetics-Controlled Amphiphiles Self-Assembly Processes
作者单位：Department of ChemistryHong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & ReconstructionHong Kong University of Science and Technology
会议名称：《第十三届全国量子化学会议》
会议日期：2017年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 070304[理学-物理化学(含∶化学物理)] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学]
关 键 词：Kinetics Controlled Amphiphiles Self Assembly Processes
摘 要：Amphiphiles self-assembly is an essential bottom-up approach of fabricating advanced functional materials. Self-assembled materials with desired structures are often obtained through thermodynamic control. Here, we demonstrate that the selection of kinetic pathways can lead to drastically different self-assembled structures, underlining the significance of kinetic control in self-assembly. By constructing kinetic network models from large-scale molecular dynamics simulations1, we show that two largely similar amphiphiles PYR and PYN prefer distinct kinetic assembly pathways. While PYR prefers an incremental growth mechanism and forms a nanotube, PYN favors a hopping growth pathway leading to a vesicle. Such preference was found to originate from the subtle difference in the distributions of hydrophobic and hydrophilic groups in their chemical structures, which leads to different rates of the adhesion process among the aggregating micelles. Our results are in good agreement with experimental results, and accentuate the role of kinetics in the rational design of amphiphiles self-assembly.