Citation: Chun-yang Yu, Shan-long Li, Ke Li, Yong-feng Zhou. Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation[J]. Acta Polymerica Sinica, ;2020, 51(3): 311-318. doi: 10.11777/j.issn1000-3304.2019.19173 shu

Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation

School of Chemistry and Chemical Engineering, Shanghai Key Laboratory of Electrical Insulation and Thermal Aging, Shanghai Jiao Tong University, Shanghai 200240

Corresponding author: Chun-yang Yu, chunyangyu@sjtu.edu.cn Yong-feng Zhou, yfzhou@sjtu.edu.cn
Received Date: 22 September 2019
Revised Date: 30 October 2019

It has become a very mature and effective method to construct complex nanostructures by the self-assembly of amphiphilic block copolymer in solution or in bulk. A large number of studies have been reported that the assembly morphology of amphiphilic block copolymer can be accurately controlled by adjusting the block ratio, concentration, block compatibility and solvent conditions. Meanwhile, compared with the solution self-assembly method, the combination of substrate restriction and solvent annealing provides another way for the construction and regulation of complex nanostructures. However, due to the limitations of experimental methods, two basic problems have not been resolved. The first one is that, after the solvent selectivity was changed, the structural transformation dynamics of micelle were not clear. The second one is that, the current studies are only limited to the structural transformation process of spherical micelles in different solvents, the structural evolution kinetics of other shaped micelles or vesicles in the reverse solvent or at interface have not been reported. Thus, it is necessary to address these issues through computer simulation. In this paper, the transformation dynamics of diblock copolymers assemblies in reverse selective solvent were disclosed using dissipative particle dynamics simulation. Simulation results show that after the change of solvent selectivity, the large spherical micelles were respectively transformed into the reverse spherical micelle in solution and the ring-like micelle at the interface. The simulation results were in agreement with the available experimental result. In addition, the simulation results also predicted that after the change of solvent selectivity, the ring-like micelle, the wormlike micelle and the vesicle were transformed into the reverse ring-like micelle, the reverse ring-like micelle and multimicelle aggregate in solution, respectively, while they were transformed into the branched wormlike micelle, the multilayer nanoparticle and the patch nanoparticle at the interface, respectively. The current work provide important guidance for the design and preparation of novel nanostructures.
- Block copolymers,
- Reverse solvent,
- Self-assembly,
- Computer simulation
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