Multiple fullerences induce polythiophene to self-curl

• Published in: Colloid and polymer science 2023-10, Vol.301 (10), p.1139-1145
• Main Authors: Zhang, Ruinan, Yang, Houbo, Sun, Linlin, Zhang, Danhui, Shi, Jianhui, Liang, Shiming, Liu, Anmin
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Clusters; Complex Fluids and Microfluidics; Composite materials; Energy; Food Science; Fullerenes; Hybrid structures; Molecular dynamics; Nanotechnology and Microengineering; Original Contribution; Physical Chemistry; Polymer Sciences; Polymers; Polythiophene; Simulation; Soft and Granular Matter
• ISSN: 0303-402X; 1435-1536
• DOI: 10.1007/s00396-023-05137-7

In this manuscript, the process of multiple fullerence C70s inducing polythiophene to self-curl is investigated by a molecular dynamics simulation. The simulation exhibits that dispersive fullerence C70s get together to form a cluster and polythiophene wraps around the outside of fullerence C70s cluster. Both the van der Waals potential well and the π–π stacking interaction between the polythiophene and fullerence C70s play a vital role in the whole process. Furthermore, the effects of factors such as the number of fullerence C70, the length of polymer, and the position of fullerene on the final configuration were studied. Moreover, the other five polymers are also investigated. The new geometrical structures between polythiophene and fullerence C70s may provide valuable theoretical support for designing and fabricating hybrid structures in the fields of advanced composite materials and functional devices.