An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation

Incorporation of inorganic fillers into Polysulfone (PSF) to constitute mixed matrix membranes (MMMs) has become a viable solution to prevail over limitations of the pristine materials in natural gas sweetening process. Nevertheless, preparation of MMMs without defects and empirical investigation of...

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Main Authors: Lock, S.S.M., Lau, K.K., Jusoh, N., Shariff, A.M., Gan, C.H., Yiin, C.L.
Format: Article
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.29712 /
Published: John Wiley and Sons Inc 2020
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85092110464&doi=10.1002%2fpen.25547&partnerID=40&md5=319c24c98a9206630e49ee8fc339cdf5
http://eprints.utp.edu.my/29712/
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spelling utp-eprints.297122022-03-25T02:45:23Z An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation Lock, S.S.M. Lau, K.K. Jusoh, N. Shariff, A.M. Gan, C.H. Yiin, C.L. Incorporation of inorganic fillers into Polysulfone (PSF) to constitute mixed matrix membranes (MMMs) has become a viable solution to prevail over limitations of the pristine materials in natural gas sweetening process. Nevertheless, preparation of MMMs without defects and empirical investigation of membrane that exhibits characteristic of improved CO2/CH4 separation performance at experimental scale are difficult that require prior knowledge on compatibility between the filler and polymer. A computational framework has been conducted to construct validated PSF based MMMs using silica (SiO2) as inorganic fillers. It is known that nanosized SiO2 can coexist in varying polymorph configurations (ie, α-Quartz, α-Cristobalite, α-Tridymite) but molecular simulation study of SiO2 polymorphs to form MMMs is limited. Therefore, this work is a pioneering study to elucidate feasibility in facile utilization of polymorphs to improve gas separation performance of MMMs. Physical properties and gas transport behavior of the simulated PSF based MMMs with different SiO2 polymorphs and loadings have been elucidated. The optimal MMM has been found to be PSF/25 wt α-Cristobalite at 55°C. The success in molecular simulation has shed light on how computational tools can provide understandings at molecular level to elucidate compatibility between varying pristine materials to MMMs for natural gas processing. © 2020 Society of Plastics Engineers John Wiley and Sons Inc 2020 Article NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85092110464&doi=10.1002%2fpen.25547&partnerID=40&md5=319c24c98a9206630e49ee8fc339cdf5 Lock, S.S.M. and Lau, K.K. and Jusoh, N. and Shariff, A.M. and Gan, C.H. and Yiin, C.L. (2020) An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation. Polymer Engineering and Science, 60 (12). pp. 3197-3215. http://eprints.utp.edu.my/29712/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description Incorporation of inorganic fillers into Polysulfone (PSF) to constitute mixed matrix membranes (MMMs) has become a viable solution to prevail over limitations of the pristine materials in natural gas sweetening process. Nevertheless, preparation of MMMs without defects and empirical investigation of membrane that exhibits characteristic of improved CO2/CH4 separation performance at experimental scale are difficult that require prior knowledge on compatibility between the filler and polymer. A computational framework has been conducted to construct validated PSF based MMMs using silica (SiO2) as inorganic fillers. It is known that nanosized SiO2 can coexist in varying polymorph configurations (ie, α-Quartz, α-Cristobalite, α-Tridymite) but molecular simulation study of SiO2 polymorphs to form MMMs is limited. Therefore, this work is a pioneering study to elucidate feasibility in facile utilization of polymorphs to improve gas separation performance of MMMs. Physical properties and gas transport behavior of the simulated PSF based MMMs with different SiO2 polymorphs and loadings have been elucidated. The optimal MMM has been found to be PSF/25 wt α-Cristobalite at 55°C. The success in molecular simulation has shed light on how computational tools can provide understandings at molecular level to elucidate compatibility between varying pristine materials to MMMs for natural gas processing. © 2020 Society of Plastics Engineers
format Article
author Lock, S.S.M.
Lau, K.K.
Jusoh, N.
Shariff, A.M.
Gan, C.H.
Yiin, C.L.
spellingShingle Lock, S.S.M.
Lau, K.K.
Jusoh, N.
Shariff, A.M.
Gan, C.H.
Yiin, C.L.
An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
author_sort Lock, S.S.M.
title An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
title_short An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
title_full An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
title_fullStr An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
title_full_unstemmed An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
title_sort atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for co2/ch4 gas separation
publisher John Wiley and Sons Inc
publishDate 2020
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85092110464&doi=10.1002%2fpen.25547&partnerID=40&md5=319c24c98a9206630e49ee8fc339cdf5
http://eprints.utp.edu.my/29712/
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score 11.62408

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