Han Yuanyuan, Lu Yaning, Song Tongjing, Cui Jie, Fan Juanjuan
School of Petrochemical Engineering, Liaoning Petrochemical University, Fushun 113001, P. R. China.
College of Information Technology, Jilin Agricultural University, Changchun 130118, P. R. China.
Langmuir. 2024 Aug 6;40(31):16103-16112. doi: 10.1021/acs.langmuir.4c00988. Epub 2024 Jul 26.
The self-assembly behaviors of the mixtures composed of linear and cyclic AB diblock copolymers in A-selective solvents are investigated by means of Monte Carlo simulation. The simulation results indicate that a typical morphological transition of the aggregate from sphere to cylinder, to lamella, and then to vesicle can be achieved via solely adjusting the molar fraction of the cyclic diblock copolymers in the mixture. Furthermore, the simulation results show that under the condition that the pure cyclic and linear diblock copolymers can both form vesicles, the structure characteristics (e.g., the inner radius and hydrophobic membrane thickness of the vesicle) and the formation pathway of the vesicles formed by the mixtures can also be regulated via solely changing the molar fraction of the cyclic diblock copolymers in the mixture. It is worth noting that the inner radius of the vesicle can be considerably increased by increasing the molar fraction of the cyclic diblock copolymers in the mixture, which results in a remarkable increase in the inner capacity of the vesicle. This phenomenon has a unique significance in the field of drug delivery. Our simulation works can provide a new approach to the preparation of polymer materials with novel properties and functions.
通过蒙特卡罗模拟研究了线性和环状AB二嵌段共聚物组成的混合物在A选择性溶剂中的自组装行为。模拟结果表明，仅通过调节混合物中环状二嵌段共聚物的摩尔分数，就可以实现聚集体从球形到柱状、再到片层、最后到囊泡的典型形态转变。此外，模拟结果表明，在纯环状和线性二嵌段共聚物都能形成囊泡的条件下，混合物形成的囊泡的结构特征（如囊泡的内半径和疏水膜厚度）和形成途径也可以通过仅改变混合物中环状二嵌段共聚物的摩尔分数来调节。值得注意的是，通过增加混合物中环状二嵌段共聚物的摩尔分数，可以显著增加囊泡的内半径，这导致囊泡内部容量的显著增加。这种现象在药物递送领域具有独特的意义。我们的模拟工作可以为制备具有新颖性质和功能的聚合物材料提供一种新方法。
