文献类型：期刊文献

英文题名：Dissipative particle dynamics simulations on the self-assembly of rod-coil asymmetric diblock molecular brushes bearing responsive side chains

作者：Zhu, Hao[1];Feng, Weisheng[1];Wang, Yueyao[1];Li, Zhengyi[1];Xu, Binbin[1];Lin, Shaoliang[1]

机构：[1]East China Univ Sci & Technol, Frontiers Sci Ctr Materiobiol & Dynam Chem, Sch Mat Sci & Engn, Shanghai Key Lab Adv Polymer Mat,Minist Educ,Key L, Shanghai 200237, Peoples R China

年份：2025

卷号：21

期号：2

起止页码：255

外文期刊名：SOFT MATTER

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001373888000001)】；

基金：This work is supported by the National Science Foundation for Distinguished Young Scholars (52325308), and the National Natural Science Foundation of China (52473005, 52273008, and 52073092). Support from Shanghai Scientific and Technological Innovation Projects (22ZR1479300), and the Shanghai Rising-Star Program (23QA1402500) is gratefully acknowledged.

语种：英文

摘要：The self-assembly behaviors of rod-coil asymmetric diblock molecular brushes (ADMBs) bearing responsive side chains in a selective solvent are investigated via dissipative particle dynamics simulations. By systematically varying the polymerization degree, copolymer concentration, and side chain length, several morphological phase diagrams were constructed. ADMB assemblies exhibited a rich variety of morphologies, including cylindrical micelles, spherical micelles, nanowires, polyhedral micelles, ellipsoid micelles, and large compound micelles. The structures of the representative nanowires were analyzed in detail. A kinetics study revealed that the one-dimensional growth of nanowires follows the step-growth polymerization mechanism. Besides, by calculating the local order parameter of the rigid chains, we found that increasing the lengths of A and C side chains can promote the ordered arrangement of the rigid chains. Moreover, the rod-to-coil conformation transitions were simulated to explore the stimuli-responsive behaviors of ADMBs with responsive rigid side chains. The simulation results indicated that the volume of the assemblies expanded without the support of the rigid chains. The present work not only provides a comprehensive understanding of the self-assembly behaviors of ADMBs but also provides meaningful theoretical support for the development of novel molecular brush materials.