Dynamics and morphology of self‐assembly behavior of polymer‐grafted nanoparticles: a dissipative particle dynamics simulation study

• Published in: Polymer international 2022-11, Vol.71 (11), p.1330-1339
• Main Authors: Song, Wen‐Yuan, Lu, Hui, He, Jing‐Wen, Zhu, Zi‐Jie, He, Si‐Yi, Liu, De‐Huan, Liu, Hong, Wang, Yan
• Format: Article
• Language: English
• Subjects: Assembly; Compatibility; Dissipation; dynamic pathways; Functional materials; Grafting; Industrial production; Micelles; Morphology; Nanocomposites; Nanoparticles; Polymers; polymer‐grafted; Selectivity; self‐assembly; Simulation; Solvents
• ISSN: 0959-8103; 1097-0126
• DOI: 10.1002/pi.6437

The self‐assembly of polymer‐grafted nanoparticles is increasingly applied in the field of functional materials. However, the corresponding relationship between the intrinsic dynamic transition path and microstructure is still not clear enough, which will lead to an inability to achieve further precise regulation and directional design in experiments and industrial production. In this study, by constructing a coarse‐grained model of polymer‐grafted nanoparticles, the dissipative particle dynamics (DPD) simulation method is used to study the effects of the following three factors on the self‐assembly behavior and structure of polymer‐grafted nanoparticles: solvophobic polymer chain length, solvophilic–solvophobic chain ratio and solvent selectivity. The simulation results show that with an increase of the chain length of the solvophobic chain, the self‐assembled morphological structure presents a process of changing from an onion‐like vesicle structure to a unilamellar vesicle structure; the morphology gradually changes from a higher‐order morphology to a lower‐order morphology with an increase of the ratio of solvophilic to solvophobic chains. In addition, solvent selectivity can also tune the aggregated morphology of polymer‐grafted nanoparticles. When the compatibility of the solvent with solvophobic polymers and solvophilic polymers is quite different, polymer‐grafted nanoparticles tend to form unilamellar vesicles; when the compatibility of the solvent with solvophobic polymer and solvophilic polymer is close, the polymer‐grafted nanoparticles tend to form a multilamellar micelle structure. The use of coarse‐grained DPD simulations to study the effect of various factors on the self‐assembly behavior of polymer‐grafted nanoparticles can achieve precise regulation of specific polymer structures, thereby providing reliable theoretical guidance for laboratory and industrial production of polymer nanocomposites with fewer defects and better performance. © 2022 Society of Industrial Chemistry. The dissipative particle dynamics simulation method is used to study the effects of three factors, namely the solvophobic chain length, ratio of solvophilic to solvophobic chains and solvent selectivity, on the self‐assembly behavior of polymer‐grafted nanoparticles, and a variety of unique conformations such as conch‐like micelles can be obtained.