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

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 perf...

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Main Authors:	Yee, Cia Yin, Lim, Lam Ghai, Lock, Serene Sow Mun, Norwahyu, Jusoh, Yiin, Chung Loong, Chin, Bridgid Lai Fui, Chan, Yi Herng, Loy, Adrian Chun Minh, Muhammad, Mubashir
Format:	Article
Language:	English
Published:	Elsevier 2022
Subjects:	TA Engineering (General). Civil engineering (General) TP Chemical technology
Online Access:	http://ir.unimas.my/id/eprint/39218/1/A%20systematic%20review%20of%20the%20molecular.pdf http://ir.unimas.my/id/eprint/39218/ https://www.sciencedirect.com/science/article/abs/pii/S0045653522023372
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spelling	my.unimas.ir.392182022-08-16T02:53:09Z http://ir.unimas.my/id/eprint/39218/ A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals Yee, Cia Yin Lim, Lam Ghai Lock, Serene Sow Mun Norwahyu, Jusoh Yiin, Chung Loong Chin, Bridgid Lai Fui Chan, Yi Herng Loy, Adrian Chun Minh Muhammad, Mubashir TA Engineering (General). Civil engineering (General) TP Chemical technology 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 (CO2) 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. Elsevier 2022-08-08 Article PeerReviewed text en http://ir.unimas.my/id/eprint/39218/1/A%20systematic%20review%20of%20the%20molecular.pdf Yee, Cia Yin and Lim, Lam Ghai and Lock, Serene Sow Mun and Norwahyu, Jusoh and Yiin, Chung Loong and Chin, Bridgid Lai Fui and Chan, Yi Herng and Loy, Adrian Chun Minh and Muhammad, Mubashir (2022) A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals. Chemosphere, 307 (135844). pp. 1-18. ISSN 0045-6535 https://www.sciencedirect.com/science/article/abs/pii/S0045653522023372
institution	Universiti Malaysia Sarawak
building	Centre for Academic Information Services (CAIS)
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Sarawak
content_source	UNIMAS Institutional Repository
url_provider	http://ir.unimas.my/
language	English
topic	TA Engineering (General). Civil engineering (General) TP Chemical technology
spellingShingle	TA Engineering (General). Civil engineering (General) TP Chemical technology Yee, Cia Yin Lim, Lam Ghai Lock, Serene Sow Mun Norwahyu, Jusoh Yiin, Chung Loong Chin, Bridgid Lai Fui Chan, Yi Herng Loy, Adrian Chun Minh Muhammad, Mubashir A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
description	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 (CO2) 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.
format	Article
author	Yee, Cia Yin Lim, Lam Ghai Lock, Serene Sow Mun Norwahyu, Jusoh Yiin, Chung Loong Chin, Bridgid Lai Fui Chan, Yi Herng Loy, Adrian Chun Minh Muhammad, Mubashir
author_facet	Yee, Cia Yin Lim, Lam Ghai Lock, Serene Sow Mun Norwahyu, Jusoh Yiin, Chung Loong Chin, Bridgid Lai Fui Chan, Yi Herng Loy, Adrian Chun Minh Muhammad, Mubashir
author_sort	Yee, Cia Yin
title	A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
title_short	A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
title_full	A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
title_fullStr	A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
title_full_unstemmed	A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
title_sort	systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals
publisher	Elsevier
publishDate	2022
url	http://ir.unimas.my/id/eprint/39218/1/A%20systematic%20review%20of%20the%20molecular.pdf http://ir.unimas.my/id/eprint/39218/ https://www.sciencedirect.com/science/article/abs/pii/S0045653522023372
_version_	1743110940215214080
score	13.211869

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

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