Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes

A sequence of molecular modelling procedure has been proposed to simulate experimentally validated membrane structure characterizing the effect of CO2 plasticization, whereby it can be subsequently employed to elucidate the depression in glass transition temperature (Tg ). Based on the above motivat...

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Main Authors: Lock, S.S.M., Lau, K.K., Mei, I.L.S., Shariff, A.M., Yeong, Y.F., Bustam, A.M.
Format: Article
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.20030 /
Published: Institute of Physics Publishing 2017
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85028663933&doi=10.1088%2f1757-899X%2f226%2f1%2f012172&partnerID=40&md5=fb9738f0fd9574c8ca614ebaed0af7df
http://eprints.utp.edu.my/20030/
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spelling utp-eprints.200302018-04-22T14:38:13Z Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes Lock, S.S.M. Lau, K.K. Mei, I.L.S. Shariff, A.M. Yeong, Y.F. Bustam, A.M. A sequence of molecular modelling procedure has been proposed to simulate experimentally validated membrane structure characterizing the effect of CO2 plasticization, whereby it can be subsequently employed to elucidate the depression in glass transition temperature (Tg ). Based on the above motivation, unswollen and swollen Polysulfone membrane structures with different CO2 loadings have been constructed, whereby the accuracy has been validated through good compliance with experimentally measured physical properties. It is found that the presence of CO2 constitutes to enhancement in polymeric chain relaxation, which consequently promotes the enlargement of molecular spacing and causes dilation in the membrane matrix. A series of glass transition temperature treatment has been conducted on the verified molecular structure to elucidate the effect of CO2 loadings to the depression in Tg induced by plasticization. Subsequently, a modified Michealis-Menten (M-M) function has been implemented to quantify the effect of CO2 loading attributed to plasticization towards Tg . © Published under licence by IOP Publishing Ltd. Institute of Physics Publishing 2017 Article PeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85028663933&doi=10.1088%2f1757-899X%2f226%2f1%2f012172&partnerID=40&md5=fb9738f0fd9574c8ca614ebaed0af7df Lock, S.S.M. and Lau, K.K. and Mei, I.L.S. and Shariff, A.M. and Yeong, Y.F. and Bustam, A.M. (2017) Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes. IOP Conference Series: Materials Science and Engineering, 226 (1). http://eprints.utp.edu.my/20030/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description A sequence of molecular modelling procedure has been proposed to simulate experimentally validated membrane structure characterizing the effect of CO2 plasticization, whereby it can be subsequently employed to elucidate the depression in glass transition temperature (Tg ). Based on the above motivation, unswollen and swollen Polysulfone membrane structures with different CO2 loadings have been constructed, whereby the accuracy has been validated through good compliance with experimentally measured physical properties. It is found that the presence of CO2 constitutes to enhancement in polymeric chain relaxation, which consequently promotes the enlargement of molecular spacing and causes dilation in the membrane matrix. A series of glass transition temperature treatment has been conducted on the verified molecular structure to elucidate the effect of CO2 loadings to the depression in Tg induced by plasticization. Subsequently, a modified Michealis-Menten (M-M) function has been implemented to quantify the effect of CO2 loading attributed to plasticization towards Tg . © Published under licence by IOP Publishing Ltd.
format Article
author Lock, S.S.M.
Lau, K.K.
Mei, I.L.S.
Shariff, A.M.
Yeong, Y.F.
Bustam, A.M.
spellingShingle Lock, S.S.M.
Lau, K.K.
Mei, I.L.S.
Shariff, A.M.
Yeong, Y.F.
Bustam, A.M.
Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes
author_sort Lock, S.S.M.
title Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes
title_short Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes
title_full Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes
title_fullStr Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes
title_full_unstemmed Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes
title_sort molecular simulation and mathematical modelling of glass transition temperature depression induced by co2 plasticization in polysulfone membranes
publisher Institute of Physics Publishing
publishDate 2017
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85028663933&doi=10.1088%2f1757-899X%2f226%2f1%2f012172&partnerID=40&md5=fb9738f0fd9574c8ca614ebaed0af7df
http://eprints.utp.edu.my/20030/
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score 11.62408

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