Hollow polyhedral cages hold great potential in the application of nanotechnological and biomedical fileds. Understanding the formation mechanism of these self-assembled structures could provide guidance for the rational design of the desired polyhedral cages. Here, by constructing kinetic network models from extensive coarse-grained molecular dynamics simulations, we elucidated the formation mechanism of the dodecahedral cage, which is formed by the self-assembly of patchy particles. We found that the dodecahedral cage is formed through the aggregate size increasing followed by structure rearrangement. Based on this mechanistic understanding, we improved the productivity of the dodecahedral cage through rational design of the patch arrangement of patchy particles, which promotes the structure rearrangement process. Our results demonstrate that it should be a feasible strategy to achieve rational design of desired nanostructures via the kinetic analysis. We anticipate that this methodology could be extended to other self-assembly systems for the fabrication of functional nanomaterials.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): OSR-2016-CRG5- 3007
Acknowledgements: This work was supported by the Hong Kong Research Grant Council (16305817, 16304215, F-HKUST605/15, and AoE/P- 705/16), King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) (OSR-2016-CRG5- 3007), Shenzhen Science and Technology Innovation Committee (JCYJ20170413173837121), Guangzhou Science Technology and Innovation Commission (201704030116), Innovation and Technology Commission (ITC-CNERC14SC01), and National Science Foundation of China (21534004). Z.W.L. appreciates the financial supports from National Science Foundation of China (21474110 and 21674116) and Youth Innovation Promotion Association CAS. X.H. is the Padma Harilela Associate Professor of Science.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.