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

The self-assembly behaviors of rod-coil asymmetric diblock molecular brushes (ADMBs) bearing responsive side chains in a selective solvent are investigated dissipative particle dynamics simulations. By systematically varying the polymerization degree, copolymer concentration, and side chain length,...

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Bibliographic Details
Published in:Soft matter 2025-01, Vol.21 (2), p.255-261
Main Authors: Zhu, Hao, Feng, Weisheng, Wang, Yueyao, Li, Zhengyi, Xu, Binbin, Lin, Shaoliang
Format: Article
Language:English
Subjects:
Assemblies
Asymmetry
Brushes
Chains (polymeric)
Coils
Condensation polymerization
Conformation
Copolymers
Dimensional analysis
Dissipation
Micelles
Molecular chains
Molecular conformation
Morphology
Nanotechnology
Nanowires
Order parameters
Phase diagrams
Polymerization
Self-assembly
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Summary:The self-assembly behaviors of rod-coil asymmetric diblock molecular brushes (ADMBs) bearing responsive side chains in a selective solvent are investigated 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.
ISSN:1744-683X
1744-6848
1744-6848
DOI:10.1039/d4sm01232a