Polymerization-induced Self-assembly of Patchy Nanoparticles: A Simulation Study

Qi-ping Chai; Yu-qi Guo; Min-hui Gao; Yan Wang; Hong Liu

doi:10.11777/j.issn1000-3304.2025.25014

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Polymerization-induced Self-assembly of Patchy Nanoparticles: A Simulation Study

Research Article | 更新时间：2025-07-08

- Polymerization-induced Self-assembly of Patchy Nanoparticles: A Simulation Study
- Acta Polymerica Sinica Vol. 56, Issue 7, Pages: 1234-1246(2025)
- 作者机构：
  
  1.华南师范大学环境理论化学教育部重点实验室广州 510006
  2.吕梁学院化工与材料工程系吕梁 033001
- 作者简介：
  
  Yan Wang, E-mail: wangyan.cn@m.scnu.edu.cn
  Hong Liu, E-mail: hongliu@m.scnu.edu.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2025.25014
  CLC：
- CSTR：32057.14.GFZXB.2025.7364
- Received：09 January 2025，
  
  Accepted：17 February 2025，
  
  Published Online：31 March 2025，
  
  Published：20 July 2025
- 稿件说明：
移动端阅览
柴祺娉, 郭宇琦, 高敏惠, 王衍, 刘鸿. 补丁纳米粒子聚合诱导自组装行为的模拟研究. 高分子学报, 2025, 56(7), 1234-1246

Chai, Q. P.; Guo, Y. Q.; Gao, M. H.; Wang, Y.; Liu, H. Polymerization-induced self-assembly of patchy nanoparticles: a simulation study. Acta Polymerica Sinica, 2025, 56(7), 1234-1246
柴祺娉, 郭宇琦, 高敏惠, 王衍, 刘鸿. 补丁纳米粒子聚合诱导自组装行为的模拟研究. 高分子学报, 2025, 56(7), 1234-1246 DOI： 10.11777/j.issn1000-3304.2025.25014. CSTR： 32057.14.GFZXB.2025.7364.

Chai, Q. P.; Guo, Y. Q.; Gao, M. H.; Wang, Y.; Liu, H. Polymerization-induced self-assembly of patchy nanoparticles: a simulation study. Acta Polymerica Sinica, 2025, 56(7), 1234-1246 DOI： 10.11777/j.issn1000-3304.2025.25014. CSTR： 32057.14.GFZXB.2025.7364.

摘要

采用耗散粒子动力学模拟方法结合随机聚合反应模型，深入探讨了聚合诱导自组装(polymerization-induced self-assembly

PISA)过程中纳米粒子形成复杂组装结构的机制和影响因素. 研究结果表明，与传统自组装方法相比，PISA在调控组装体形貌上展现出独特的优势. 此外纳米粒子的填充比对聚合诱导自组装形貌有显著影响，随着纳米粒子填充比的增加，自组装结构从简单的球状胶束演变为复杂的层状网络结构. 最后，基于相图分析结果，我们预测了在特定条件下不同自组装结构形成的可能性. 本研究深入探讨了聚合物接枝纳米粒子形成不同组装体结构的影响因素，为实验合成及工业生产中制备丰富的纳米复合材料提供一定的理论指导.

Abstract

Using dissipative particle dynamics simulation combined with our stochastic reaction model

we delve into the mechanisms and controlling factors of self-assembled structures formed by the solvophilic/solvophobic chain-grafted patchy nanoparticles via the polymerization-induced self-assembly strategy

i.‍e.

PISA. The results indicate that PISA exhibits unique advantages in controlling the morphology of assemblies compared to conventional self-assembly methods. Furthermore

the packing fraction of nanoparticles significantly affects the morphologies obtained by PISA

with the self-assembled structures evolving from simple spherical micelles to complex layered network structures as the nanoparticle's packing fraction increases. Finally

based on the analysis of the phase diagram

we predict the formation tendencies of different self-assembled structures under specific conditions. This study investigates the factors that influence the formation of different assembly morphologies of patchy nanoparticles. These results are expected to provide theoretical guidance for the experimental synthesis and industrial production of nanocomposites with a variety of morphologies.

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Keywords

references

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