Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review

Membrane fouling remains a tremendous obstacle in the implementation of membrane technology, which has motivated the use of a wide range of experimental techniques to study and understand fouling behavior in the past decades. However, molecular-level insights, which underlie the macroscopic phenomen...

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Main Authors: Ma, Yunqiao, Chew, Jia Wei
Other Authors: School of Chemical and Biomedical Engineering
Format: Article
Language:English
Published: 2022
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Online Access:https://hdl.handle.net/10356/163396
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1633962022-12-05T07:19:40Z Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review Ma, Yunqiao Chew, Jia Wei School of Chemical and Biomedical Engineering Interdisciplinary Graduate School (IGS) Nanyang Environment and Water Research Institute Singapore Membrane Technology Centre Engineering::Chemical engineering Molecular Dynamics Simulation Membrane Fouling Membrane fouling remains a tremendous obstacle in the implementation of membrane technology, which has motivated the use of a wide range of experimental techniques to study and understand fouling behavior in the past decades. However, molecular-level insights, which underlie the macroscopic phenomena observable experimentally-, remain incomplete. With the rapid advancement of computational power, molecular dynamics (MD) simulation has become increasingly popular to explore the interaction occurring at the ternary interface (i.e., foulant, membrane and solvent) by using explicit atom representations. MD studies have quantified interfacial physical properties and generated MD trajectories for direct visualization of the adsorption process. This review focuses on reported MD studies on membrane fouling and related foulantadsorption processes. The fundamentals of MD and procedures for constructing an MD system for fouling investigation are overviewed first. Subsequently, representative parameters and related insights generated from unbiased simulation are discussed. Then, biased simulations with enhanced sampling algorithms, which addresses some shortcomings of unbiased simulations and allows for quantification of the free energy landscape, are outlined. Additionally, the unique characteristics of representative foulants revealed by MD are summarized. Finally, future perspectives are proposed to enhance the value of MD as a tool for understanding and predicting membrane fouling. Agency for Science, Technology and Research (A*STAR) Ministry of Education (MOE) This study was supported by the A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Pharma Innovation Programme Singapore (PIPS) program (A20B3a0070) , A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Individual Research Grant (IRG) program (A2083c0049) , the Singapore Ministry of Educa- tion Academic Research Tier 1 Grant (2019-T1-002-065; RG100/19) and the Singapore Ministry of Education Academic Research Tier 2 Grant (MOE-MOET2EP10120-0001). 2022-12-05T07:19:39Z 2022-12-05T07:19:39Z 2022 Journal Article Ma, Y. & Chew, J. W. (2022). Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review. Journal of Membrane Science, 661, 120874-. https://dx.doi.org/10.1016/j.memsci.2022.120874 0376-7388 https://hdl.handle.net/10356/163396 10.1016/j.memsci.2022.120874 2-s2.0-85136091366 661 120874 en A20B3a0070 A2083c0049 2019-T1-002-065 RG100/19 MOE-MOET2EP10120-0001 Journal of Membrane Science © 2022 Elsevier B.V. All rights reserved.
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Chemical engineering
Molecular Dynamics Simulation
Membrane Fouling
spellingShingle Engineering::Chemical engineering
Molecular Dynamics Simulation
Membrane Fouling
Ma, Yunqiao
Chew, Jia Wei
Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
description Membrane fouling remains a tremendous obstacle in the implementation of membrane technology, which has motivated the use of a wide range of experimental techniques to study and understand fouling behavior in the past decades. However, molecular-level insights, which underlie the macroscopic phenomena observable experimentally-, remain incomplete. With the rapid advancement of computational power, molecular dynamics (MD) simulation has become increasingly popular to explore the interaction occurring at the ternary interface (i.e., foulant, membrane and solvent) by using explicit atom representations. MD studies have quantified interfacial physical properties and generated MD trajectories for direct visualization of the adsorption process. This review focuses on reported MD studies on membrane fouling and related foulantadsorption processes. The fundamentals of MD and procedures for constructing an MD system for fouling investigation are overviewed first. Subsequently, representative parameters and related insights generated from unbiased simulation are discussed. Then, biased simulations with enhanced sampling algorithms, which addresses some shortcomings of unbiased simulations and allows for quantification of the free energy landscape, are outlined. Additionally, the unique characteristics of representative foulants revealed by MD are summarized. Finally, future perspectives are proposed to enhance the value of MD as a tool for understanding and predicting membrane fouling.
author2 School of Chemical and Biomedical Engineering
author_facet School of Chemical and Biomedical Engineering
Ma, Yunqiao
Chew, Jia Wei
format Article
author Ma, Yunqiao
Chew, Jia Wei
author_sort Ma, Yunqiao
title Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
title_short Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
title_full Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
title_fullStr Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
title_full_unstemmed Investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
title_sort investigation of membrane fouling phenomenon using molecular dynamics simulations: a review
publishDate 2022
url https://hdl.handle.net/10356/163396
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