Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane

doi:10.1016/j.cjche.2020.08.048

Chinese Journal of Chemical Engineering ›› 2021, Vol. 33 ›› Issue (5): 104-111.DOI: 10.1016/j.cjche.2020.08.048

• Separation Science and Engineering • Previous Articles Next Articles

Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane

Mingming Zhai¹, Tomohisa Yoshioka², Jianhua Yang¹, Jinqu Wang¹, Dinglin Zhang³, Jinming Lu¹, Yan Zhang¹

1 State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology (DUT), Dalian 116024, China;
2 Research Center for Membrane and Film Technology, Graduate School of Science, Technology and Innovation, Kobe University, 1-1, Rokkodai, Nada, Kobe 657-8501, Japan;
3 Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics (DICP), Chinese Academy of Sciences;
(CAS), Dalian 116023, China

Received:2020-03-22 Revised:2020-08-03 Online:2021-08-19 Published:2021-05-28
Contact: Jianhua Yang
Supported by:
The authors gratefully acknowledge the financial support from the China Scholarship Council (CSC), the National Natural Science Foundation of China (21776032), the Fundamental Research Funds of Panjin Industrial Technology Institute (PJYJY2016A004), the National High Technology Research and Development Program of China (2015AA03A602) and the Innovation Team of Dalian University of Technology (DUT2017TB01). We are very thankful to Prof. Guohui Li and Dr. Xiangda Peng at Dalian Institute of Chemical Physics (DICP) for their basic specialized guidance and great help. We thank Dr. Libo Li at South China University of Technology (SCUT) for his serious advice on this manuscript. We also appreciate Dr. Huiying Chu and Dr. Yan Li at DICP for their kind help.

Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane

Mingming Zhai¹, Tomohisa Yoshioka², Jianhua Yang¹, Jinqu Wang¹, Dinglin Zhang³, Jinming Lu¹, Yan Zhang¹

1 State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology (DUT), Dalian 116024, China;
2 Research Center for Membrane and Film Technology, Graduate School of Science, Technology and Innovation, Kobe University, 1-1, Rokkodai, Nada, Kobe 657-8501, Japan;
3 Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics (DICP), Chinese Academy of Sciences;
(CAS), Dalian 116023, China

通讯作者: Jianhua Yang
基金资助:
The authors gratefully acknowledge the financial support from the China Scholarship Council (CSC), the National Natural Science Foundation of China (21776032), the Fundamental Research Funds of Panjin Industrial Technology Institute (PJYJY2016A004), the National High Technology Research and Development Program of China (2015AA03A602) and the Innovation Team of Dalian University of Technology (DUT2017TB01). We are very thankful to Prof. Guohui Li and Dr. Xiangda Peng at Dalian Institute of Chemical Physics (DICP) for their basic specialized guidance and great help. We thank Dr. Libo Li at South China University of Technology (SCUT) for his serious advice on this manuscript. We also appreciate Dr. Huiying Chu and Dr. Yan Li at DICP for their kind help.

Abstract

Abstract: CAU-1 is one of aluminum-based amine-functionalized Metal-Organic Frameworks (MOFs). Gas permeation and separation behaviors through CAU-1 membrane were simulated by the dual-control plane nonequilibrium molecular dynamics (DCP-NEMD) method. The thickness of membrane was 3.55 nm. Gases CO₂, N₂, CH₄, H₂, He, Kr and Xe were chosen for the calculation in both single component and binary mixtures. The permeation process was calculated in grand canonical (μVT) ensemble with periodic boundary conditions (PBC) in x- and y-directions at different temperatures. The calculated permeance of H₂, CH₄, N₂, CO₂ and Kr decreased with increasing temperature in both single and binary system, while that of Xe with kinetic molecule of 0.41 nm increased with increasing temperature. It shows Xe permeation is governed by activated diffusion. The simulated separation factors of CO₂/N₂ and CO₂/CH₄ of 4.2 and 1.3 respectively were lower than the experimental ones when only considering van der Waals interaction. Further consideration of electrostatic potential leads to improved calculation CO₂/N₂ and CO₂/CH₄ separation factor of 23.0 and 12.9 respectively that were consistent with the experimental ones of 26.2 and 14.8. It suggests the necessity of considering the Coulomb interactions between CO₂ and NH₂-on the pore wall of CAU-1 for permeation of CO₂. For H₂/N₂ and H₂/CH₄ the ideal selectivities also keep consistent with our experimental results. Interestingly, the simulated separation factor for noble Kr/Xe reaches infinite, predicting that CAU-1 membrane possesses potential separation properties for radioactive Kr/Xe.

Key words: Metal-organic frameworks, Computational chemistry, Molecular simulation, Membranes, CO₂ capture, Kr/Xe mixture

摘要： CAU-1 is one of aluminum-based amine-functionalized Metal-Organic Frameworks (MOFs). Gas permeation and separation behaviors through CAU-1 membrane were simulated by the dual-control plane nonequilibrium molecular dynamics (DCP-NEMD) method. The thickness of membrane was 3.55 nm. Gases CO₂, N₂, CH₄, H₂, He, Kr and Xe were chosen for the calculation in both single component and binary mixtures. The permeation process was calculated in grand canonical (μVT) ensemble with periodic boundary conditions (PBC) in x- and y-directions at different temperatures. The calculated permeance of H₂, CH₄, N₂, CO₂ and Kr decreased with increasing temperature in both single and binary system, while that of Xe with kinetic molecule of 0.41 nm increased with increasing temperature. It shows Xe permeation is governed by activated diffusion. The simulated separation factors of CO₂/N₂ and CO₂/CH₄ of 4.2 and 1.3 respectively were lower than the experimental ones when only considering van der Waals interaction. Further consideration of electrostatic potential leads to improved calculation CO₂/N₂ and CO₂/CH₄ separation factor of 23.0 and 12.9 respectively that were consistent with the experimental ones of 26.2 and 14.8. It suggests the necessity of considering the Coulomb interactions between CO₂ and NH₂-on the pore wall of CAU-1 for permeation of CO₂. For H₂/N₂ and H₂/CH₄ the ideal selectivities also keep consistent with our experimental results. Interestingly, the simulated separation factor for noble Kr/Xe reaches infinite, predicting that CAU-1 membrane possesses potential separation properties for radioactive Kr/Xe.

关键词: Metal-organic frameworks, Computational chemistry, Molecular simulation, Membranes, CO₂ capture, Kr/Xe mixture

Mingming Zhai, Tomohisa Yoshioka, Jianhua Yang, Jinqu Wang, Dinglin Zhang, Jinming Lu, Yan Zhang. Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane[J]. Chinese Journal of Chemical Engineering, 2021, 33(5): 104-111.

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Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane

Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane

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