Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach

Gas separation of carbon dioxide (CO2) and methane (CH4) from landfill gas (LFG) is very crucial to be undertaken to treat significant greenhouse gases (GHG) emitted to the atmosphere. Among the well-developed conventional technologies, membrane has drawn a huge attraction from many researchers to l...

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Main Authors: Mazlan, N., Jusoh, N., Sow Mun Lock, S.
Format: Article
Published: Elsevier Ltd 2022
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85136105117&doi=10.1016%2fj.chemosphere.2022.136019&partnerID=40&md5=d8dae712c27d219dd0fa93ee6d76791c
http://eprints.utp.edu.my/33479/
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spelling my.utp.eprints.334792022-09-07T07:05:02Z Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach Mazlan, N. Jusoh, N. Sow Mun Lock, S. Gas separation of carbon dioxide (CO2) and methane (CH4) from landfill gas (LFG) is very crucial to be undertaken to treat significant greenhouse gases (GHG) emitted to the atmosphere. Among the well-developed conventional technologies, membrane has drawn a huge attraction from many researchers to leverage on its application, which favors an efficient and environmentally safe process. In membrane technology, inorganic membrane type requires a complex and pricey fabrication process which is contradictory from the polymeric membrane features. The impressive gas permeability and acceptable value of selectivity possessed by polymeric membranes has contributed to its main attractiveness over the other types of membranes available. Besides, the frequent approach used which is through experimental methods requires complicated procedures and possess high difficulty to obtain a defect-free membrane sample. In this work, 6FDA-durene has been investigated by employing a molecular simulation approach to further examine its fractional free volume within the membrane matrix and transport properties. The structure creation of complete framework and the analysis of project deliverables has been adopted through a molecular dynamic simulation in Materials Studio software. FFV value obtained based on the simulated framework is 0.1743 which establishes about 3.15 deviation to the published experimental works. Upon the increment of operating temperature, most of the gasses would be in their activation condition and possess higher gas diffusivities and permeabilities. However, with increasing operating pressure simulation, the membrane framework was compressed and reached its asymptotic limit at 7 atm which acts as a maximum point when the membrane system becomes saturated. In both cases, the selectivity of CO2/CH4 gas pairs are validated with low percentage deviation (less than 10) towards the reported experimental works hence affirms the reliability of results and methodology conducted. © 2022 Elsevier Ltd Elsevier Ltd 2022 Article NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85136105117&doi=10.1016%2fj.chemosphere.2022.136019&partnerID=40&md5=d8dae712c27d219dd0fa93ee6d76791c Mazlan, N. and Jusoh, N. and Sow Mun Lock, S. (2022) Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach. Chemosphere, 307 . http://eprints.utp.edu.my/33479/
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Institutional Repository
url_provider http://eprints.utp.edu.my/
description Gas separation of carbon dioxide (CO2) and methane (CH4) from landfill gas (LFG) is very crucial to be undertaken to treat significant greenhouse gases (GHG) emitted to the atmosphere. Among the well-developed conventional technologies, membrane has drawn a huge attraction from many researchers to leverage on its application, which favors an efficient and environmentally safe process. In membrane technology, inorganic membrane type requires a complex and pricey fabrication process which is contradictory from the polymeric membrane features. The impressive gas permeability and acceptable value of selectivity possessed by polymeric membranes has contributed to its main attractiveness over the other types of membranes available. Besides, the frequent approach used which is through experimental methods requires complicated procedures and possess high difficulty to obtain a defect-free membrane sample. In this work, 6FDA-durene has been investigated by employing a molecular simulation approach to further examine its fractional free volume within the membrane matrix and transport properties. The structure creation of complete framework and the analysis of project deliverables has been adopted through a molecular dynamic simulation in Materials Studio software. FFV value obtained based on the simulated framework is 0.1743 which establishes about 3.15 deviation to the published experimental works. Upon the increment of operating temperature, most of the gasses would be in their activation condition and possess higher gas diffusivities and permeabilities. However, with increasing operating pressure simulation, the membrane framework was compressed and reached its asymptotic limit at 7 atm which acts as a maximum point when the membrane system becomes saturated. In both cases, the selectivity of CO2/CH4 gas pairs are validated with low percentage deviation (less than 10) towards the reported experimental works hence affirms the reliability of results and methodology conducted. © 2022 Elsevier Ltd
format Article
author Mazlan, N.
Jusoh, N.
Sow Mun Lock, S.
spellingShingle Mazlan, N.
Jusoh, N.
Sow Mun Lock, S.
Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach
author_facet Mazlan, N.
Jusoh, N.
Sow Mun Lock, S.
author_sort Mazlan, N.
title Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach
title_short Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach
title_full Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach
title_fullStr Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach
title_full_unstemmed Investigation of transport properties of 6FDA-durene polymeric membrane for landfill gas application using molecular simulation approach
title_sort investigation of transport properties of 6fda-durene polymeric membrane for landfill gas application using molecular simulation approach
publisher Elsevier Ltd
publishDate 2022
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85136105117&doi=10.1016%2fj.chemosphere.2022.136019&partnerID=40&md5=d8dae712c27d219dd0fa93ee6d76791c
http://eprints.utp.edu.my/33479/
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