| Issue |
MATEC Web Conf.
Volume 358, 2022
3rd International Symposium on Mechanics, Structures and Materials Science (MSMS 2022)
|
|
|---|---|---|
| Article Number | 01027 | |
| Number of page(s) | 4 | |
| DOI | https://doi.org/10.1051/matecconf/202235801027 | |
| Published online | 19 May 2022 | |
Self-assembly of dumbbell-shaped supramolecules with simulated annealing and Monte Carlo simulation
1 China Institute of Building Standard Design & Research Co., Ltd., Beijing, China
2 Department of Polymer Science and Engineering, Tianjin University, Tianjin, China
3 Beijing National Technology Transfer Center, Chinese Academy of Sciences Beijing, China
* Corresponding author: dubo2008@tju.edu.cn
The self-assembly structures of dumbbell-shaped supramolecules are investigated using a simple sphere-rod-sphere (SRS) model. Through the simulated annealing Monte Carlo simulation under NVT condition, two variations of this model, i.e. the rigid/semi-rigid model, are compared by their order parameters. We found that, by varying the interactions of this SRS model, various nanostructures such as cross-linked networks, clusters phases, bundle-like nanowires and other order phases are discovered. The formation mechanism of these novel nanostructures is discussed.
© The Authors, published by EDP Sciences, 2022
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