A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals.

Autor: Yee CY; CO(2) Research Center (CO2RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia., Lim LG; School of Engineering, Monash University Malaysia, 47500, Bandar Sunway, Selangor, Malaysia., Lock SSM; CO(2) Research Center (CO2RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia. Electronic address: sowmun.lock@utp.edu.my., Jusoh N; CO(2) Research Center (CO2RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, 32610, Seri Iskandar, Perak, Malaysia., Yiin CL; Department of Chemical Engineering and Energy Sustainability, Faculty of Engineering, Universiti Malaysia Sarawak (UNIMAS), Kota Samarahan, 94300, Malaysia; Institute of Sustainable and Renewable Energy (ISuRE), Universiti Malaysia Sarawak (UNIMAS), 94300, Kota Samarahan, Sarawak, Malaysia., Chin BLF; Department of Chemical and Energy Engineering, Faculty of Engineering and Science, Curtin University Malaysia, CDT 250, 98009, Miri Sarawak, Malaysia; Energy and Environment Research Cluster, Faculty of Engineering and Science, Curtin University Malaysia, CDT 250, 98009, Miri Sarawak, Malaysia., Chan YH; PETRONAS Research Sdn. Bhd. (PRSB), Lot 3288 & 3289, Off Jalan Ayer Itam, Kawasan Institusi Bangi, 43000, Kajang, Selangor, Malaysia., Loy ACM; Department of Chemical Engineering, Monash University, Clayton, VIC, 3800, Australia., Mubashir M; Physical Science and Engineering Division, Advanced Membranes and Porous Materials Center, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia.
Jazyk: angličtina
Zdroj: Chemosphere [Chemosphere] 2022 Nov; Vol. 307 (Pt 3), pp. 135844. Date of Electronic Publication: 2022 Aug 08.
DOI: 10.1016/j.chemosphere.2022.135844
Abstrakt: Number of research on molecular simulation and design has emerged recently but there is currently a lack of review to present these studies in an organized manner to highlight the advances and feasibility. This paper aims to review the development, structural, physical properties and separation performance of hybrid membranes using molecular simulation approach. The hybrid membranes under review include ionic liquid membrane, mixed matrix membrane, and functionalized hybrid membrane for understanding of the transport mechanism of molecules through the different structures. The understanding of molecular interactions, and alteration of pore sizes and transport channels at atomistic level post incorporation of different components in hybrid membranes posing impact to the selective transport of desired molecules are also covered. Incorporation of molecular simulation of hybrid membrane in related fields such as carbon dioxide (CO 2 ) removal, wastewater treatment, and desalination are also reviewed. Despite the limitations of current molecular simulation methodologies, i.e., not being able to simulate the membrane operation at the actual macroscale in processing plants, it is still able to demonstrate promising results in capturing molecule behaviours of penetrants and membranes at full atomic details with acceptable separation performance accuracy. From the review, it was found that the best performing ionic liquid membrane, mixed matrix membrane and functionalized hybrid membrane can enhance the performance of pristine membrane by 4 folds, 2.9 folds and 3.3 folds, respectively. The future prospects of molecular simulation in hybrid membranes are also presented. This review could provide understanding to the current advancement of molecular simulation approach in hybrid membranes separation. This could also provide a guideline to apply molecular simulation in the related sectors.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2022 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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