Ma Liangjun, Duan Runyu, Cao Ganghui, Bahetihan Hajinuer, Kong Weixin
Department of Physics, University of Xinjiang Urumqi CN China
RSC Adv. 2024 Jul 15;14(31):22449-22458. doi: 10.1039/d4ra02223h. eCollection 2024 Jul 12.
Core-shell particle formation co-assembly of AB diblock copolymers and nanoparticles in 3D soft confinement was studied using a simulated annealing method. Several sequences of soft confinement-induced core-shell particles were predicted as functions of the volume fraction of the nanoparticle to core-shell particles, the incompatibility between blocks, the volume fractions of A-blocks, the chain length of AB diblocks, the eccentricity of the nanoparticle, and the initial concentration of copolymers. Simulation results demonstrate that those factors are able to tune the morphology of the core-shell particles precisely. Calculated data indicate that the copolymer chain was located between a hard confinement wall composed of the nanoparticle and a soft confinement wall composed of solvents, and the arrangement direction of the copolymer chains was in a competitive equilibrium between the two. We anticipate that this work will be helpful and instructive for the preparation of polymer shells with different structures and shapes, as well as the study of self-assembly morphology of copolymers in a complex confinement systems.
利用模拟退火方法研究了AB二嵌段共聚物与纳米粒子在三维软受限环境中的核壳粒子形成及共组装过程。预测了几种由软受限诱导的核壳粒子序列，这些序列是纳米粒子与核壳粒子的体积分数、嵌段间的不相容性、A嵌段的体积分数、AB二嵌段的链长、纳米粒子的偏心率以及共聚物初始浓度的函数。模拟结果表明，这些因素能够精确调节核壳粒子的形态。计算数据表明，共聚物链位于由纳米粒子构成的硬受限壁和由溶剂构成的软受限壁之间，且共聚物链的排列方向在两者之间处于竞争平衡状态。我们预期这项工作将有助于并指导制备具有不同结构和形状的聚合物壳，以及研究复杂受限系统中共聚物的自组装形态。
