Long-Range Ordered Nanostructures of Assembling Macromolecules via Rational Design of Kinetic Pathways:A Computational Perspective  

作　　者：Liang-Shun Zhang 

机构地区：[1]Shanghai Key Laboratory of Advanced Polymeric Materials,School of Materials Science and Engineering,East China University of Science and Technology,Shanghai,200237,China

出　　处：《Chinese Journal of Polymer Science》2023年第9期1318-1328,I0004,共12页高分子科学（英文版）

基　　金：financially supported by the National Natural Science Foundation of China(Nos.22073028 and 21873029)。

摘　　要：Designing the kinetic pathways of assembling macromolecules such as block copolymers and DNA strands is crucial not only for an achievement of thermodynamically equilibrium nanostructures over macroscopic areas,but also for a better understanding of formation process of higher-level superstructures where well-tailored assemblies act as mesoscopic building units.Theoretical analysis and computer simulations provide excellent opportunities to microscopically reveal the kinetics and mechanism of structural evolution as well as the collective behaviors of building units.In this perspective,we summarize our efforts of theoretical and computational modelling to understand the long-range ordering mechanisms and the organization kinetics of assembling macromolecules along designable pathways.First,we present the computational modelling and recent strategies of designable pathways for the achievement of long-range ordering.Then,from the computational views,we give the applications of pathway-designed strategies to explore the ordering mechanism and kinetics in the course of structural evolution,covering the block copolymers and their nanocomposites under zone annealing as well as the hierarchical self-assembly of mesoscopic building units(e.g.,patchy micelles and DNA-functionalized nanoparticles).Finally,we outlook future directions in the field of designable pathways for the achievement of long-range ordered nanostructures.This perspective could promote further efforts towards the wide applications of theoretical and computational modelling in the construction of soft hybrid metamaterials.

关 键 词：Dynamic self-consistent field theory Structural evolution Block copolymers Hierarchical self-assembly POLYMERIZATION 

分 类 号：TB383.1[一般工业技术—材料科学与工程]