Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling

Elucidation of ultrathin polymeric membrane at the laboratory scale is complicated at different operating conditions due to limitation of instruments to obtainin situmeasurement data of membrane physical properties. This is essential since their effects are reversible. In addition, tedious experimen...

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Main Authors: Lock, S.S.M., Lau, K.K., Jusoh, N., Shariff, A.M., Yeong, Y.F., Yiin, C.L., Ammar Taqvi, S.A.
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Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.30017 /
Published: Royal Society of Chemistry 2020
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090988950&doi=10.1039%2fd0ra05836j&partnerID=40&md5=3cd5e4d7cfc3be887aa8c595b3b61ace
http://eprints.utp.edu.my/30017/
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spelling utp-eprints.300172022-03-25T03:18:09Z Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling Lock, S.S.M. Lau, K.K. Jusoh, N. Shariff, A.M. Yeong, Y.F. Yiin, C.L. Ammar Taqvi, S.A. Elucidation of ultrathin polymeric membrane at the laboratory scale is complicated at different operating conditions due to limitation of instruments to obtainin situmeasurement data of membrane physical properties. This is essential since their effects are reversible. In addition, tedious experimental work is required to collect gas transport data at varying operating conditions. Recently, we have proposed a validated Soft Confining Methodology for Ultrathin Films that can be used to simulate ultrathin polysulfone (PSF) membranes upon confinement limited to 308.15 K and 2 bars. In industry application, these ultrathin membranes are operated within 298.15-328.15 K and up to 50 bars. Therefore, our proposed methodology using computational chemistry has been adapted to circumvent limitation in experimental study by simulating ultrathin PSF membranes upon confinement at different operating temperatures (298.15 to 328.15 K) and pressures (2 to 50 bar). The effect of operating parameters towards non-bonded and potential energy, free volume, specific volume and gas transport data (e.g.solubility and diffusivity) for oxygen and nitrogen of the ultrathin films has been simulated and collected using molecular simulation. Our previous empirical equations that have been confined to thickness dependent gas transport properties have been modified to accommodate the effect of operating parameters. The empirical equations are able to provide a good quantitative characterization withR2� 0.99 consistently, and are able to be interpolated to predict gas transport properties within the range of operating conditions. The modified empirical model can be utilized in process optimization studies to determine optimal membrane design for typical membrane specifications and operating parameters used in industrial applications. © The Royal Society of Chemistry 2020. Royal Society of Chemistry 2020 Article NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090988950&doi=10.1039%2fd0ra05836j&partnerID=40&md5=3cd5e4d7cfc3be887aa8c595b3b61ace Lock, S.S.M. and Lau, K.K. and Jusoh, N. and Shariff, A.M. and Yeong, Y.F. and Yiin, C.L. and Ammar Taqvi, S.A. (2020) Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling. RSC Advances, 10 (54). pp. 32370-32392. http://eprints.utp.edu.my/30017/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description Elucidation of ultrathin polymeric membrane at the laboratory scale is complicated at different operating conditions due to limitation of instruments to obtainin situmeasurement data of membrane physical properties. This is essential since their effects are reversible. In addition, tedious experimental work is required to collect gas transport data at varying operating conditions. Recently, we have proposed a validated Soft Confining Methodology for Ultrathin Films that can be used to simulate ultrathin polysulfone (PSF) membranes upon confinement limited to 308.15 K and 2 bars. In industry application, these ultrathin membranes are operated within 298.15-328.15 K and up to 50 bars. Therefore, our proposed methodology using computational chemistry has been adapted to circumvent limitation in experimental study by simulating ultrathin PSF membranes upon confinement at different operating temperatures (298.15 to 328.15 K) and pressures (2 to 50 bar). The effect of operating parameters towards non-bonded and potential energy, free volume, specific volume and gas transport data (e.g.solubility and diffusivity) for oxygen and nitrogen of the ultrathin films has been simulated and collected using molecular simulation. Our previous empirical equations that have been confined to thickness dependent gas transport properties have been modified to accommodate the effect of operating parameters. The empirical equations are able to provide a good quantitative characterization withR2� 0.99 consistently, and are able to be interpolated to predict gas transport properties within the range of operating conditions. The modified empirical model can be utilized in process optimization studies to determine optimal membrane design for typical membrane specifications and operating parameters used in industrial applications. © The Royal Society of Chemistry 2020.
format Article
author Lock, S.S.M.
Lau, K.K.
Jusoh, N.
Shariff, A.M.
Yeong, Y.F.
Yiin, C.L.
Ammar Taqvi, S.A.
spellingShingle Lock, S.S.M.
Lau, K.K.
Jusoh, N.
Shariff, A.M.
Yeong, Y.F.
Yiin, C.L.
Ammar Taqvi, S.A.
Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
author_sort Lock, S.S.M.
title Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
title_short Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
title_full Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
title_fullStr Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
title_full_unstemmed Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling
title_sort physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 k and 2 to 50 bar: atomistic molecular simulation and empirical modelling
publisher Royal Society of Chemistry
publishDate 2020
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090988950&doi=10.1039%2fd0ra05836j&partnerID=40&md5=3cd5e4d7cfc3be887aa8c595b3b61ace
http://eprints.utp.edu.my/30017/
_version_ 1741197336601690112
score 11.62408

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