TY  - JOUR
N2  - 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.
ID  - scholars10045
KW  - Association reactions; Carbon dioxide; Distribution functions; Glass transition; Molecular structure; Polysulfones; Swelling
KW  -  Atomistic simulations; Molecular simulations; Operating temperature; Physical characteristics; Polysulfone membranes; Radial distribution functions; Sorption isotherms; Thermodynamic equations
KW  -  Temperature
Y1  - 2018///
A1  - Lock, S.S.M.
A1  - Lau, K.K.
A1  - Shariff, A.M.
A1  - Yeong, Y.F.
A1  - Bustam, M.A.
A1  - Jusoh, N.
A1  - Ahmad, F.
JF  - Journal of Natural Gas Science and Engineering
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049584583&doi=10.1016%2fj.jngse.2018.07.002&partnerID=40&md5=cc97daf6dc56ee9ed90ca54b09a343c2
VL  - 57
AV  - none
N1  - cited By 9
SP  - 135
TI  - An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes
PB  - Elsevier B.V.
SN  - 18755100
EP  - 154
ER  -