Computer Simulation on the pH-Responsive Block Copolymer Membrane

Chu Wang; Li Wang; Jin-hao Huo; Jian Zhou

doi:10.11777/j.issn1000-3304.2017.17137

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Computer Simulation on the pH-Responsive Block Copolymer Membrane

Research Article | 更新时间：2021-01-26

- Computer Simulation on the pH-Responsive Block Copolymer Membrane
  增强出版
- Acta Polymerica Sinica Issue 4, Pages: 515-523(2018)
- 作者机构：
  
  华南理工大学化学与化工学院广东省绿色化学产品技术重点实验室广州 510640
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2017.17137
  CLC：
- Published：20 April 2018，
  
  Received：22 May 2017，
  
  Revised：12 July 2017，
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Chu Wang, Li Wang, Jin-hao Huo, Jian Zhou. Computer Simulation on the pH-Responsive Block Copolymer Membrane. [J]. Acta Polymerica Sinica (4):515-523(2018)
DOI：

Chu Wang, Li Wang, Jin-hao Huo, Jian Zhou. Computer Simulation on the pH-Responsive Block Copolymer Membrane. [J]. Acta Polymerica Sinica (4):515-523(2018) DOI： 10.11777/j.issn1000-3304.2017.17137.

摘要

采用耗散粒子动力学模拟了PS-PAA-PEO三嵌段共聚物在非溶剂诱导下自组装形成通道孔结构高分子膜的过程.探讨了聚合物浓度对多孔膜结构的影响，得到了制备通道孔高分子膜的合适浓度范围.在不同pH值下，聚合物膜孔具有开关效应，并计算了相应的孔径.研究结果表明：当溶液的pH值由酸性转为中性时，通道孔从打开状态切换为关闭状态，达到了理想的智能开关效果.另外，在不同pH下的通道膜对不同尺寸的纳米粒子有选择性透过作用.结果发现孔径越小，可截留越小尺寸的纳米颗粒.

Abstract

Dissipative particle dynamics (DPD) was employed to investigate the self-assembly of tri-block copolymer PS-PAA-PEO into channel membrane by non-solvent induced phase separation method. The micro-phase separation process was simulated by solvent exchange method

which mimics the practical membrane preparation process. The polymer concentration has a significant effect on the micro-phase separation process:a too high polymer concentration would limit the micro-phase separation

while a too low concentration would result in lamellar structure. For the PS-PAA-PEO system

it was found that the channel membrane could be obtained in the concentration range of 30%-45%. The morphology evolution clearly showed the micro-phase separation process. The polymer chains of PS formed the matrix part of the channel membrane and the chains of PAA acted as the "open/close" switch

while the chains of PEO were distributed in the innermost. Because PAA possesses weak acidic groups that can gain or lose protons in response to pH

the sizes of the channel pores at different pH are calculated. At pH lower than the p

of PAA

the carboxyl groups of PAA are protonated

therefore the membrane pore is in the "open" state because of the reduced electrostatic repulsion between PAA on the inner pore surface. In contrast

at neutral pH

the carboxyl groups of PAA are dissociated and negatively charged; the membrane pore is in the "closed" state because the repulsion between negative groups makes PAA chains extensively swelled. With pH values changing from 1 to 6.25

the membrane pore size decreased from 19.3 nm to 2.9 nm. After the porous membrane was solidified

small-sized nanoparticles could pass through the middle of the channel. The filtration of different sized nanoparticles was studied to justify the accuracy of the pore sizes under different dissociation degrees. The permeation results confirmed that the channel membrane

which was in the "close" state due to the swollen conformation of PAA

had the size-based filtration function.

关键词

耗散粒子动力学高分子膜非溶剂诱导相分离pH响应性分子开关

Keywords

Dissipative particle dynamicsPolymer membraneNon-solvent induced phase separationpH-ResponsiveMolecular switch

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