Dissipative Particle Dynamics Simulation of Self-assembly of Regio-isomeric Cage Type Amphiphiles in the Bulk

Ming-hu Xu; Qing-liang Song; Mei-jiao Liu

doi:10.11777/j.issn1000-3304.2024.24075

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Dissipative Particle Dynamics Simulation of Self-assembly of Regio-isomeric Cage Type Amphiphiles in the Bulk

更新时间：2024-05-11

- Dissipative Particle Dynamics Simulation of Self-assembly of Regio-isomeric Cage Type Amphiphiles in the Bulk
- Acta Polymerica Sinica Pages: 1-9(2024)
- 作者机构：
  
  1.浙江省高分子材料表面与界面科学重点实验室浙江理工大学化学与化工学院杭州 310018
  2.复旦大学聚合物分子工程国家重点实验室复旦大学高分子科学系上海 200433
- 作者简介：
  
  Qing-liang Song, E-mail: qlsong@fudan.edu.cn
  Mei-jiao Liu, E-mail: mjliu@zstu.edu.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2024.24075
  CLC：
- Published Online：11 May 2024，
  
  Received：09 March 2024，
  
  Revised：12 April 2024，
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徐明虎, 宋青亮, 刘美娇. 接枝位置异构的笼型两亲性分子的自组装模拟. 高分子学报, doi: 10.11777/j.issn1000-3304.2024.24075

Xu, M. H.; Song, Q. L.; Liu， M. J. Dissipative particle dynamics simulation of self-assembly of regio-isomeric cage type amphiphiles in the Bulk. Acta Polymerica Sinica, doi: 10.11777/j.issn1000-3304.2024.24075
徐明虎, 宋青亮, 刘美娇. 接枝位置异构的笼型两亲性分子的自组装模拟. 高分子学报, doi: 10.11777/j.issn1000-3304.2024.24075 DOI：

Xu, M. H.; Song, Q. L.; Liu， M. J. Dissipative particle dynamics simulation of self-assembly of regio-isomeric cage type amphiphiles in the Bulk. Acta Polymerica Sinica, doi: 10.11777/j.issn1000-3304.2024.24075 DOI：

摘要

利用耗散粒子动力学(DPD)方法模拟了接枝在笼型分子不同顶点的双链分子形成的邻、间和对3种位置异构体的自组装行为. 研究结果表明，随着接枝链长增加，3种位置异构体的自组装结构的相序列和稳定相区间有显著区别，接枝链长较短时，尾链聚集的有序结构的曲率以邻、间、对位的顺序依次升高；而接枝链较长时，不同异构体中笼型分子会堆砌成不同的双连续结构. 模拟结果还预测到，3种位置异构体的有序-无序相转变温度(

ODT

)按照邻、间、对的顺序降低，且3种位置异构的两两组合异构体系的

ODT

也符合该变化规律；这些相行为的差异可以从分子链的堆积方式的微观角度来理解.该研究证实了微小的结构单元的差异可以对自组装结果产生深远的影响，从而为探索软物质体系的非常规的自组装结构提供了新的思路.

Abstract

The self-assembly behavior of three regio-isomers

namely the

ortho

关键词

笼型分子嵌段共聚物耗散粒子动力学自组装

Keywords

Cage-like moleculeBlock copolymerDissipative particle dynamics (DPD)Self-assembly

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