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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, Serene Sow Mun, Lau, Kok Keong, Norwahyu, Jusoh, Azmi, Mohd Shariff, Gan, Chin Heng, Yiin, Chung Loong
Format: Article
Language:English
Published: Wiley 2020
Subjects:
TP Chemical technology
Online Access:http://ir.unimas.my/id/eprint/32104/1/An%20atomistic%20simulation%20towards%20molecular%20design%20of%20silicapolymorphs%20nanoparticles%20in%20polysulfone%20based%20mixedmatrix%20membranes%20for%20CO2CH4gas%20separation.pdf
http://ir.unimas.my/id/eprint/32104/
https://onlinelibrary.wiley.com/doi/full/10.1002/pen.25547
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spelling my.unimas.ir.321042020-10-06T06:23:19Z http://ir.unimas.my/id/eprint/32104/ An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation Lock, Serene Sow Mun Lau, Kok Keong Norwahyu, Jusoh Azmi, Mohd Shariff Gan, Chin Heng Yiin, Chung Loong TP Chemical technology 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. Wiley 2020-10-05 Article PeerReviewed text en http://ir.unimas.my/id/eprint/32104/1/An%20atomistic%20simulation%20towards%20molecular%20design%20of%20silicapolymorphs%20nanoparticles%20in%20polysulfone%20based%20mixedmatrix%20membranes%20for%20CO2CH4gas%20separation.pdf Lock, Serene Sow Mun and Lau, Kok Keong and Norwahyu, Jusoh and Azmi, Mohd Shariff and Gan, Chin Heng and Yiin, Chung Loong (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. pp. 1-19. ISSN 1548-2634 https://onlinelibrary.wiley.com/doi/full/10.1002/pen.25547 10.1002/pen.25547
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 TP Chemical technology
spellingShingle TP Chemical technology
Lock, Serene Sow Mun
Lau, Kok Keong
Norwahyu, Jusoh
Azmi, Mohd Shariff
Gan, Chin Heng
Yiin, Chung Loong
An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation
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.
format Article
author Lock, Serene Sow Mun
Lau, Kok Keong
Norwahyu, Jusoh
Azmi, Mohd Shariff
Gan, Chin Heng
Yiin, Chung Loong
author_facet Lock, Serene Sow Mun
Lau, Kok Keong
Norwahyu, Jusoh
Azmi, Mohd Shariff
Gan, Chin Heng
Yiin, Chung Loong
author_sort Lock, Serene Sow Mun
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 Wiley
publishDate 2020
url http://ir.unimas.my/id/eprint/32104/1/An%20atomistic%20simulation%20towards%20molecular%20design%20of%20silicapolymorphs%20nanoparticles%20in%20polysulfone%20based%20mixedmatrix%20membranes%20for%20CO2CH4gas%20separation.pdf
http://ir.unimas.my/id/eprint/32104/
https://onlinelibrary.wiley.com/doi/full/10.1002/pen.25547
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score 13.211869

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