title: Kinetics-Controlled Amphiphile Self-Assembly Processes.
abstract: Amphiphile 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 simulations, we show that two largely similar amphiphiles, 1-[11-oxo-11-(pyren-1-ylmethoxy)-undecyl]pyridinium bromide (PYR) and 1-(11-((5a1,8a-dihydropyren-1-yl)methylamino)-11-oxoundecyl)pyridinium bromide (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 amphiphile self-assembly.
authors.affiliation: Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & Reconstruction, Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong.|HKUST-Shenzhen Research Institute , Nanshan, Shenzhen 518057, People's Republic of China.
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & Reconstruction, Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Lizhe
authors.initials: L
authors.lastname: Zhu
authors.affiliation: Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & Reconstruction, Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Xiangze
authors.initials: X
authors.lastname: Zeng
authors.affiliation: Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & Reconstruction, Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Luming
authors.initials: L
authors.lastname: Meng
authors.affiliation: Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & Reconstruction, Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Lu
authors.initials: L
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University , Beijing 100084, People's Repulic of China.
authors.forename: Dong
authors.initials: D
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration & Reconstruction, Hong Kong University of Science and Technology , Clear Water Bay, Kowloon, Hong Kong.|HKUST-Shenzhen Research Institute , Nanshan, Shenzhen 518057, People's Republic of China.
authors.forename: Xuhui
authors.identifier: http://orcid.org/0000-0002-7119-9358
authors.initials: X
authors.lastname: Huang