Kinetics-Controlled Amphiphile Self-Assembly Processes

Xiaoyan Zheng, Lizhe Zhu, Xiangze Zeng, Luming Meng, Lu Zhang, Dong Wang, Xuhui Huang

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)1798-1803
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number8
StatePublished - Apr 2 2017
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-03
Acknowledgements: We thank the National Basic Research Program of China (973 program, 2013CB834703), Innovative Research Groups of the National Natural Science Foundation of China (21421064), Hong Kong Research Grants Council (16304215, ECS 60981, F-HKUST605/15), and the Innovation and Technology Commission (ITC-CNERC14SC01) for funding. We also acknowledge Peter Pak-Hang Cheung for critical reading of the manuscript. This research made use of the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • General Materials Science


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