ABA三嵌段共聚物在油/水乳化液滴中自组装行为的Monte Carlo模拟研究

郑玲飞; 王铮; 尹玉华; 蒋润; 李宝会

doi:10.11777/j.issn1000-3304.2019.19051

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ABA三嵌段共聚物在油/水乳化液滴中自组装行为的Monte Carlo模拟研究

研究论文 | 更新时间：2021-01-26

- ABA三嵌段共聚物在油/水乳化液滴中自组装行为的Monte Carlo模拟研究
- Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet
- 高分子学报 2019年50卷第9期页码：915-924
- 作者机构：
  
  教育部功能高分子材料重点实验室南开大学物理科学学院　天津 300071
- 作者简介：
  
  E-mail: baohui@nankai.edu.cn Bao-hui Li, E-mail: baohui@nankai.edu.cn
- 基金信息：
  
  国家自然科学基金(基金号 21574071, 21774066，21528401, 20925414, 91227121)、教育部创新团队发展计划(项目号 IRT1257)和高等学校学科创新引智111计划(项目号 B16027)资助项目()
- DOI：10.11777/j.issn1000-3304.2019.19051
  中图分类号：
- 纸质出版日期：2019-9，
  
  网络出版日期：2019-5-10，
  
  收稿日期：2019-3-15，
  
  修回日期：2019-3-31，
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郑玲飞, 王铮, 尹玉华, 蒋润, 李宝会. ABA三嵌段共聚物在油/水乳化液滴中自组装行为的Monte Carlo模拟研究[J]. 高分子学报, 2019,50(9):915-924.

Ling-fei Zheng, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet[J]. Acta Polymerica Sinica, 2019,50(9):915-924.
郑玲飞, 王铮, 尹玉华, 蒋润, 李宝会. ABA三嵌段共聚物在油/水乳化液滴中自组装行为的Monte Carlo模拟研究[J]. 高分子学报, 2019,50(9):915-924. DOI： 10.11777/j.issn1000-3304.2019.19051.

Ling-fei Zheng, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. Monte Carlo Simulations of the Self-assembly of ABA Tri-block Copolymers inside an Oil-in-water Emulsion Droplet[J]. Acta Polymerica Sinica, 2019,50(9):915-924. DOI： 10.11777/j.issn1000-3304.2019.19051.

摘要

采用Monte Carlo方法，研究了溶剂蒸发条件下对称ABA三嵌段共聚物在油/水乳化液滴中的自组装行为，并与AB双嵌段共聚物体系的模拟结果进行了比较. 构建了随表面活性剂浓度(

)和B嵌段体积分数(

)变化的相图；观察到无孔粒子、闭孔粒子、开孔粒子、胶囊和胶束等形态，以及不同

下bridge链的比例随

的变化. 研究表明，当

≤ 1/2时，随着

的增大，体系出现从无孔粒子到闭孔粒子再到开孔粒子的形态转变；当

1/2时，在较大的

区间范围内形成胶束. 上述形态中bridge链的比例均远小于对应的体相值. 由于链构象的影响，当

≤ 1/2时，ABA三嵌段共聚物体系中没有出现胶囊结构，这与AB双嵌段共聚物体系不同. 相同形态粒子的比表面积大致落在相同的

区间内，表明粒子的形态很大程度上决定了其比表面积；而通过计算粒子的形成能，证实体系中的表面活性剂是多孔粒子形成的关键. 这些均与AB双嵌段共聚物体系相同.

Abstract

The self-assembly of symmetric ABA tri-block copolymers inside an oil-in-water emulsion droplet upon solvent evaporation is investigated by Monte Carlo simulations

and the simulation results are compared with those in AB di-block copolymer systems. A morphological phase diagram is constructed in the two-dimensional space composed of surfactant concentration (

) and the volume fraction of B segments (

). Non-porosity particles

closed-porosity particles

open-porosity particles

capsules

and micelles are observed. The study shows that when

≤ 1/2

the increase of

leads to a morphological evolution from non-porosity particle to closed-porosity particle and open-porosity particle

while for

1/2

micelles are observed in a larger

window. The fraction of bridge chains (

) as a function of

is always much lower than the corresponding bulk value. Moreover

the mean-square radius of gyration (

) of the ABA tri-block copolymer chains is much smaller than that of the corresponding AB di-block copolymer chains with the same

and

values under the same condition. Due to the influence of chain conformation

no capsule appears in the ABA tri-block copolymer system when

≤ 1/2

which is different from the case of the corresponding AB di-block copolymer system. The specific surface area of particles with the same morphology falls into almost the same

regime

which indicates that the particle morphology largely determines its specific surface area. By calculating the formation energy of particles

it is confirmed that the surfactants in the system are the key to the formation of porous particles. All these are the same as what have been observed in AB di-block copolymer systems. In addition

the radial density distributions of water molecules in ABA tri-block system and the corresponding AB di-block system are not exactly the same

but the particle sizes are basically identical. The evolution processes including the typical non-porosity particles

closed-porosity particles

and open-porosity particles

as well as the bridging fraction during solvent evaporation are further discussed.

关键词

ABA三嵌段共聚物自组装表面活性剂乳化液滴多孔粒子

Keywords

ABA triblock polymersSelf-assemblySurfactantsEmulsion dropletPorous particles

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