对称二嵌段共聚物在薄膜中的催化组装：耗散粒子动力学模拟研究

Catalytic assembly of symmetric diblock copolymers in a thin film: a dissipative particle dynamics simulation study.

作者信息

Chen Tongwei, Zhang Yunhan, Xiao Shiyan, Yao Dongbao, Jiang Wei, Liang Haojun

机构信息

Department of Polymer Science and Engineering, Hefei National Research Center for Physical Sciences at the Microscale, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), University of Science and Technology of China, Hefei, Anhui 230026, China.

State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China.

出版信息

Phys Chem Chem Phys. 2023 Apr 5;25(14):9779-9784. doi: 10.1039/d3cp00447c.

DOI:10.1039/d3cp00447c

PMID:36974510

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.

摘要

通过自组装获得具有完美结构的薄嵌段共聚物薄膜是困难的，因为该体系通常会陷入亚稳态。我们使用耗散粒子动力学（DPD）来研究AB对称二嵌段共聚物在薄膜中的自组装。我们发现添加小分子（分子C）作为第三种组分可以帮助体系避开亚稳态。因此，可以纠正不完美的结构，并形成有序结构。类似于催化化学中催化剂的性能，分子C可以促进组装成有序结构，但在聚合物相中参与较少。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于有效促进组装成有序结构非常重要。