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Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes

Although it has been reported that physical properties of polymeric membranes inherit thickness dependent characteristics, typically when they are subjected to confinement at an ultrathin dimension (<1000 Å), deviations from their bulk counterpart are still not completely understood. An empirical...

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Main Authors: Lock, S.S.M., Lau, K.K., Shariff, A.M., Yeong, Y.F., Bustam, M.A.
Format: Article
Published: Royal Society of Chemistry 2017
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029722745&doi=10.1039%2fc7ra07277e&partnerID=40&md5=8670757a4636da1eed42e0365f581ad4
http://eprints.utp.edu.my/19719/
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spelling my.utp.eprints.197192018-04-20T07:33:46Z Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes Lock, S.S.M. Lau, K.K. Shariff, A.M. Yeong, Y.F. Bustam, M.A. Although it has been reported that physical properties of polymeric membranes inherit thickness dependent characteristics, typically when they are subjected to confinement at an ultrathin dimension (<1000 Å), deviations from their bulk counterpart are still not completely understood. An empirical investigation of physical properties for an ultrathin membrane at laboratory scale is difficult, time consuming, and costly which is attributed to challenges to fabricate defect-free films with ultrathin thickness and that requires special instruments at critical conditions. In our current work, a Soft Confining Methodology for Ultrathin Films was conducted to simulate ultrathin polysulfone polymeric membranes of varying thicknesses, l, to resemble their actual size in the thickness dimension. Subsequently, physical properties of the constructed ultrathin films, e.g., density and glass transition temperature, have been elucidated from an atomistic insight. Quantitative empirical models have been proposed to capture thickness-dependent physical properties upon ultrathin confinement. In addition, free volume and cavity distribution was also quantified in order to elucidate the evolution in membrane morphology and to satisfy a previous research gap of deficiency in system dimension dependent cavity sizes. On the whole, it was found that a thinner structure exhibits higher structural density and lower glass transition temperature, as well as lower free volume and cavity sizes. The findings from the present work are anticipated to propose an alternative from a molecular simulation aspect to circumvent complexities associated with experimental preparation and testing of ultrathin polymeric membranes, while providing direct elucidation and quantification of thickness-dependent physical properties in order to enhance understanding at a molecular perspective. © 2017 The Royal Society of Chemistry. Royal Society of Chemistry 2017 Article PeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029722745&doi=10.1039%2fc7ra07277e&partnerID=40&md5=8670757a4636da1eed42e0365f581ad4 Lock, S.S.M. and Lau, K.K. and Shariff, A.M. and Yeong, Y.F. and Bustam, M.A. (2017) Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes. RSC Advances, 7 (70). pp. 44376-44393. http://eprints.utp.edu.my/19719/
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 Although it has been reported that physical properties of polymeric membranes inherit thickness dependent characteristics, typically when they are subjected to confinement at an ultrathin dimension (<1000 Å), deviations from their bulk counterpart are still not completely understood. An empirical investigation of physical properties for an ultrathin membrane at laboratory scale is difficult, time consuming, and costly which is attributed to challenges to fabricate defect-free films with ultrathin thickness and that requires special instruments at critical conditions. In our current work, a Soft Confining Methodology for Ultrathin Films was conducted to simulate ultrathin polysulfone polymeric membranes of varying thicknesses, l, to resemble their actual size in the thickness dimension. Subsequently, physical properties of the constructed ultrathin films, e.g., density and glass transition temperature, have been elucidated from an atomistic insight. Quantitative empirical models have been proposed to capture thickness-dependent physical properties upon ultrathin confinement. In addition, free volume and cavity distribution was also quantified in order to elucidate the evolution in membrane morphology and to satisfy a previous research gap of deficiency in system dimension dependent cavity sizes. On the whole, it was found that a thinner structure exhibits higher structural density and lower glass transition temperature, as well as lower free volume and cavity sizes. The findings from the present work are anticipated to propose an alternative from a molecular simulation aspect to circumvent complexities associated with experimental preparation and testing of ultrathin polymeric membranes, while providing direct elucidation and quantification of thickness-dependent physical properties in order to enhance understanding at a molecular perspective. © 2017 The Royal Society of Chemistry.
format Article
author Lock, S.S.M.
Lau, K.K.
Shariff, A.M.
Yeong, Y.F.
Bustam, M.A.
spellingShingle Lock, S.S.M.
Lau, K.K.
Shariff, A.M.
Yeong, Y.F.
Bustam, M.A.
Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
author_facet Lock, S.S.M.
Lau, K.K.
Shariff, A.M.
Yeong, Y.F.
Bustam, M.A.
author_sort Lock, S.S.M.
title Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
title_short Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
title_full Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
title_fullStr Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
title_full_unstemmed Computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
title_sort computational insights on the role of film thickness on the physical properties of ultrathin polysulfone membranes
publisher Royal Society of Chemistry
publishDate 2017
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029722745&doi=10.1039%2fc7ra07277e&partnerID=40&md5=8670757a4636da1eed42e0365f581ad4
http://eprints.utp.edu.my/19719/
_version_ 1738656109878575104
score 13.211869

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