An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes

A complementary study, which involves computational and in-house collected experimental work, has been employed to elucidate the swelling effect within polysulfone membranes by CO2 at varying operating temperatures. The simulation models have been constructed with accordance to collected experimenta...

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Main Authors: Lock, S.S.M., Lau, K.K., Shariff, A.M., Yeong, Y.F., Bustam, M.A., Jusoh, N., Ahmad, F.
Format: Article
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.20561 /
Published: Elsevier B.V. 2018
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049584583&doi=10.1016%2fj.jngse.2018.07.002&partnerID=40&md5=cc97daf6dc56ee9ed90ca54b09a343c2
http://eprints.utp.edu.my/20561/
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spelling utp-eprints.205612018-07-23T03:19:19Z An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes Lock, S.S.M. Lau, K.K. Shariff, A.M. Yeong, Y.F. Bustam, M.A. Jusoh, N. Ahmad, F. A complementary study, which involves computational and in-house collected experimental work, has been employed to elucidate the swelling effect within polysulfone membranes by CO2 at varying operating temperatures. The simulation models have been constructed with accordance to collected experimental data. The experimental and simulated sorption isotherms of CO2 are in fairly good agreement with one another. Subsequently, the constructed molecular structures of unswollen and swollen polysulfone membrane at varying operating temperature has been analyzed to study the effect of CO2 in terms of physical characteristic, glass transition temperature, relaxation and free volume to determine whether the temperature or concentration parameters are more dominant in CO2 swelling. In addition, radial distribution function (RDF) between CO2 and varying groups within polysulfone has been evaluated to determine association reaction that invokes the dilation. RDF at various operating temperature has been employed to be incorporated within a series of thermodynamic equations in order to quantify the interaction of CO2 with polysulfone that constitutes to swelling. © 2018 Elsevier B.V. Elsevier B.V. 2018 Article PeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049584583&doi=10.1016%2fj.jngse.2018.07.002&partnerID=40&md5=cc97daf6dc56ee9ed90ca54b09a343c2 Lock, S.S.M. and Lau, K.K. and Shariff, A.M. and Yeong, Y.F. and Bustam, M.A. and Jusoh, N. and Ahmad, F. (2018) An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes. Journal of Natural Gas Science and Engineering, 57 . pp. 135-154. http://eprints.utp.edu.my/20561/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description A complementary study, which involves computational and in-house collected experimental work, has been employed to elucidate the swelling effect within polysulfone membranes by CO2 at varying operating temperatures. The simulation models have been constructed with accordance to collected experimental data. The experimental and simulated sorption isotherms of CO2 are in fairly good agreement with one another. Subsequently, the constructed molecular structures of unswollen and swollen polysulfone membrane at varying operating temperature has been analyzed to study the effect of CO2 in terms of physical characteristic, glass transition temperature, relaxation and free volume to determine whether the temperature or concentration parameters are more dominant in CO2 swelling. In addition, radial distribution function (RDF) between CO2 and varying groups within polysulfone has been evaluated to determine association reaction that invokes the dilation. RDF at various operating temperature has been employed to be incorporated within a series of thermodynamic equations in order to quantify the interaction of CO2 with polysulfone that constitutes to swelling. © 2018 Elsevier B.V.
format Article
author Lock, S.S.M.
Lau, K.K.
Shariff, A.M.
Yeong, Y.F.
Bustam, M.A.
Jusoh, N.
Ahmad, F.
spellingShingle Lock, S.S.M.
Lau, K.K.
Shariff, A.M.
Yeong, Y.F.
Bustam, M.A.
Jusoh, N.
Ahmad, F.
An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
author_sort Lock, S.S.M.
title An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
title_short An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
title_full An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
title_fullStr An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
title_full_unstemmed An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
title_sort atomistic simulation towards elucidation of operating temperature effect in co2 swelling of polysulfone polymeric membranes
publisher Elsevier B.V.
publishDate 2018
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049584583&doi=10.1016%2fj.jngse.2018.07.002&partnerID=40&md5=cc97daf6dc56ee9ed90ca54b09a343c2
http://eprints.utp.edu.my/20561/
_version_ 1741196360747581440
score 11.62408

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