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

Computer Simulation on the pH-Responsive Block Copolymer Membrane

Guangdong Provincial Key Laboratory for Green Chemical Product technology, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640

Corresponding author: Jian Zhou, jianzhou@scut.edu.cn
Received Date: 22 May 2017
Revised Date: 12 July 2017

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 pK_a 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.
- Dissipative particle dynamics,
- Polymer membrane,
- Non-solvent induced phase separation,
- pH-Responsive,
- Molecular switch
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