两嵌段共聚物反相溶剂中组装结构转变动力学的模拟研究

于春阳; 李善龙; 李珂; 周永丰

doi:10.11777/j.issn1000-3304.2019.19173

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两嵌段共聚物反相溶剂中组装结构转变动力学的模拟研究

论文 | 更新时间：2021-01-26

- 两嵌段共聚物反相溶剂中组装结构转变动力学的模拟研究
- Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation
- 高分子学报 2020年51卷第3期页码：311-318
- 作者机构：
  
  上海交通大学上海市电气绝缘与热老化重点实验室化学化工学院　上海 200240
- 作者简介：
  
  E-mail: chunyangyu@sjtu.edu.cn Chun-yang Yu, E-mail: chunyangyu@sjtu.edu.cn
  E-mail: yfzhou@sjtu.edu.cn Yong-feng Zhou, E-mail: yfzhou@sjtu.edu.cn
- 基金信息：
  
  国家自然科学基金(基金号 21774077，21890733和51773115)资助
- DOI：10.11777/j.issn1000-3304.2019.19173
  中图分类号：
- 纸质出版日期：2020-3，
  
  网络出版日期：2019-12-11，
  
  收稿日期：2019-9-22，
  
  修回日期：2019-10-30，
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于春阳, 李善龙, 李珂, 周永丰. 两嵌段共聚物反相溶剂中组装结构转变动力学的模拟研究[J]. 高分子学报, 2020,51(3):311-318.

Chun-yang Yu, Shan-long Li, Ke Li, Yong-feng Zhou. Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation[J]. Acta Polymerica Sinica, 2020,51(3):311-318.
于春阳, 李善龙, 李珂, 周永丰. 两嵌段共聚物反相溶剂中组装结构转变动力学的模拟研究[J]. 高分子学报, 2020,51(3):311-318. DOI： 10.11777/j.issn1000-3304.2019.19173.

Chun-yang Yu, Shan-long Li, Ke Li, Yong-feng Zhou. Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation[J]. Acta Polymerica Sinica, 2020,51(3):311-318. DOI： 10.11777/j.issn1000-3304.2019.19173.

摘要

利用耗散粒子动力学方法，分别研究了不同结构的组装体在改变溶剂的选择性后，在溶液及界面上的结构演变动力学. 模拟结果表明，在改变溶剂的选择性后，大球形胶束在溶液中转变形成反向球形胶束，而在界面上则转变形成反向环状胶束，当前模拟结果与已有的实验结果一致. 此外，模拟结果还预测出，在改变溶剂的选择性后，环状胶束在溶液中转变形成反向环状胶束，而在界面处受限形成反向的支化蠕虫状胶束；蠕虫状胶束则在溶液中转变形成反向环状胶束，而在界面处受限形成多层纳米球结构；囊泡在溶液中转变形成分散的小胶束聚集体，而在界面处受限形成球形的补丁纳米粒子.

Abstract

It has become a very mature and effective method to construct complex nanostructures by the self-assembly of amphiphilic block copolymer in solution or in bulk. A large number of studies have been reported that the assembly morphology of amphiphilic block copolymer can be accurately controlled by adjusting the block ratio

concentration

block compatibility and solvent conditions. Meanwhile

compared with the solution self-assembly method

the combination of substrate restriction and solvent annealing provides another way for the construction and regulation of complex nanostructures. However

due to the limitations of experimental methods

two basic problems have not been resolved. The first one is that

after the solvent selectivity was changed

the structural transformation dynamics of micelle were not clear. The second one is that

the current studies are only limited to the structural transformation process of spherical micelles in different solvents

the structural evolution kinetics of other shaped micelles or vesicles in the reverse solvent or at interface have not been reported. Thus

it is necessary to address these issues through computer simulation. In this paper

the transformation dynamics of diblock copolymers assemblies in reverse selective solvent were disclosed using dissipative particle dynamics simulation. Simulation results show that after the change of solvent selectivity

the large spherical micelles were respectively transformed into the reverse spherical micelle in solution and the ring-like micelle at the interface. The simulation results were in agreement with the available experimental result. In addition

the simulation results also predicted that after the change of solvent selectivity

the ring-like micelle

the wormlike micelle and the vesicle were transformed into the reverse ring-like micelle

the reverse ring-like micelle and multimicelle aggregate in solution

respectively

while they were transformed into the branched wormlike micelle

the multilayer nanoparticle and the patch nanoparticle at the interface

respectively. The current work provide important guidance for the design and preparation of novel nanostructures.

关键词

嵌段共聚物反相溶剂自组装计算机模拟

Keywords

Block copolymersReverse solventSelf-assemblyComputer simulation

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