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] Shanghai Key Laboratory of Advanced Polymeric Materials, Key Laboratory for Ultrafine Materials of Ministry of Education, Frontiers Science Center for Materiobiology and Dynamic Chemistry, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2024

卷号：21

期号：2

起止页码：255

外文期刊名：Soft Matter

收录：EI(收录号：20245117536768)

语种：英文

外文关键词：Chain length - Dissipative particle dynamics - Micelles - Positive ions - Self assembly

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. ? 2025 The Royal Society of Chemistry.