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Chemcial Industry and Engineering 2024, Vol. 41 Issue (2) :94-104    DOI: 10.13353/j.issn.1004.9533.20230176
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Electro-enhanced SPSf membrane separation of pharmaceutical wastewater transfer mechanism: Molecular dynamics study
QI Zhibo1,2, HE Gaohong1,2, JIANG Xiaobin1,2
1. School of Chemical Engineering, Dalian University of Technology, Liaoning Dalian 116024, China;
2. Engineering Laboratory for Petrochemical Energy-Efficient Separation Technology of Liaoning Province, Liaoning Dalian 116024, China

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Abstract Membrane separation technology for pharmaceutical wastewater production is of great significance for the realization of green chemical industry. In particular, the enhancement of membrane separation efficiency by electric field assisted to promote the migration of charged pharmaceutical molecules has excellent application prospects. However, there are no modeling studies at the molecular scale to reveal the separation mechanisms within the relevant membrane interfaces and membrane transport channels, which also restrict the development of relevant innovative membrane materials. In this paper, we investigate the mechanism of separation of cefuroxime sodium pharmaceutical wastewater by sulfonated polysulfone membrane (SPSf) assisted by electric field at the molecular level using molecular dynamics (MD), and simulate the behavior and dynamic properties of ion transfer by water content in the membrane. The energy and temperature fluctuations during the simulation are less than 10%, which proves that the model setting and calculation method are reliable. The constructed model glass transition temperature is close to the experimental value, which proves that the selected force field is suitable and the obtained data can be used for post-processing and result analysis. The results show that the applied electric field enhances the ability of the charged groups on the membrane surface to repel homogeneous ions. As the external electric field is enhanced to a certain extent, the dissociated charged membrane has a stronger ability to repel negatively charged particles (the intensity of cefuroxime ions on the membrane surface decreased by 15.7% after SPSf dissociation), and enhances the adsorption capacity for Na+ (the intensity of Na+ on the membrane surface increased by 19.4% after SPSf dissociation). It demonstrates that electrically enhanced Donnan effect and electrically enhanced adsorption/desorption are the main mechanisms of action of electrically assisted charged nanofiltration membranes for separation of pharmaceutical wastewater. In addition, the effects of electric field strength and water content in the membrane on the diffusion of ions in the SPSf membrane system were analyzed. In the range of simulation experiments in this paper, as the water content and electric field strength increase, the ion diffusion capacity within the charged membrane increases. At λ=2.0, 0.10 V·Å-1, the difference between Na+ diffusion coefficient and cefuroxime ion diffusion coefficient is 1.54×10-6 cm2·s-1. The highest ion selectivity was observed under these conditions. Based on the MD results, the mechanism of electrically enhanced membrane separation of pharmaceutical wastewater is illustrated, which provides a useful theoretical reference for the design and selection of charged membrane materials.
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Articles by authors
QI Zhibo
HE Gaohong
JIANG Xiaobin
Keywords： membrane separation   molecular dynamics   electric field enhancement   pharmaceutical wastewater   Donnan effect     
Received 2023-05-05;
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QI Zhibo, HE Gaohong, JIANG Xiaobin.Electro-enhanced SPSf membrane separation of pharmaceutical wastewater transfer mechanism: Molecular dynamics study[J]  Chemcial Industry and Engineering, 2024,V41(2): 94-104
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