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

International Research and Innovation Summit 2017

Lock, S.S.M.^1 ; Lau, K.K.^1 ; Mei, Irene Lock Sow^2 ; Shariff, A.M.^1 ; Yeong, Y.F.^1 ; Bustam, A.M.^1

Research Center for CO2 Capture, Department of Chemical Engineering, Universiti Teknologi PETRONAS, Perak Darul Ridzuan

32610, Malaysia^1

Process Department, Group Technical Solutions, Project Delivery and Technology Division, Petronas, Malaysia^2

关键词: CO2 loading;    Membrane matrix;    Molecular simulations;    Molecular spacings;    Polymeric chain;    Polysulfone membranes;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/226/1/012172/pdf
DOI  :  10.1088/1757-899X/226/1/012172

来源: IOP

【 摘 要 】

A sequence of molecular modelling procedure has been proposed to simulate experimentally validated membrane structure characterizing the effect of CO2plasticization, 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 CO2loadings have been constructed, whereby the accuracy has been validated through good compliance with experimentally measured physical properties. It is found that the presence of CO2constitutes 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 CO2loadings to the depression in Tginduced by plasticization. Subsequently, a modified Michealis-Menten (M-M) function has been implemented to quantify the effect of CO2loading attributed to plasticization towards Tg.