作者：Tongwei Chen, Yunhan Zhang, Shiyan Xiao, Dongbao Yao, Wei Jiang, Haojun Liang
关键字：耗散粒子动力学, 对称两嵌段共聚物, 薄膜, 催化组装, 亚稳态
论文来源：期刊
具体来源：Physical Chemistry Chemical Physics, 2023, 25(14), 9779-9784
发表时间：2023年

摘要：由于体系通常陷入亚稳态，通过自组装获得结构完美的嵌段共聚物薄膜很困难。本文采用耗散粒子动力学（DPD）研究AB对称两嵌段共聚物在薄膜中的自组装。研究发现，加入少量小分子（分子C）作为第三组分可帮助体系规避亚稳态，从而纠正不完美结构并形成有序结构。与催化化学中催化剂的作用类似，分子C可促进组装成有序结构，但较少参与聚合物相。此外，模拟结果表明，分子C的含量及其与A、B嵌段的排斥相互作用对有效促进有序结构组装非常重要。

Abstract：Obtaining a thin block copolymer film with a perfect structure by self-assembly is difficult because the system is, in general, trapped in a metastable state. We used dissipative particle dynamics (DPD) to investigate the self-assembly of AB symmetric diblock copolymers in a thin film. We discovered that addition of a small molecule (molecule C) as the third composition could help the system evade the metastable state. Therefore, imperfect structures could be corrected, and ordered structures formed. Analogous to the performance of a catalyst in catalytic chemistry, molecule C could promote assembly into an ordered structure, but was less involved within the polymer phase. Moreover, simulation results showed that the content of molecule C and its repulsive interactions with blocks A and B were quite important for promoting assembly into ordered structures effectively.

论文链接：https://doi.org/10.1039/d3cp00447c