期刊
CHEMICAL ENGINEERING SCIENCE
卷 64, 期 24, 页码 5192-5197出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2009.08.026
关键词
Simulation; Membranes; Adsorption; Diffusion; Molecular dynamics simulation; Grand canonical Monte Carlo
资金
- Major Research Plan of National Science Foundation of China [20490203]
- Programme of Introducing Talents of Discipline to Universities [Programme of Introducing Talents of Discipline to Universities (No: B06006]
Detailed atomistic structures of blend membranes (poly vinyl alcohol (PVA)/(acrylic acid-co-2-acrylamido-2-methylpropylsulfonic acid) (P(AA-AMPS)) were constructed to investigate the sorption and diffusion behavior of gas molecules (water and propylene) in the membranes. Interaction and miscibility between PVA and P(AA-AMPS) were calculated, and it was found that strong intermolecular interaction resulted in good miscibility of PVA and P(AA-AMPS) in the blend. The polymer chains mobility and free volume properties of the blend membranes were characterized. The sorption quantities and sorption sites of water and propylene in the blend membranes were calculated using Grand Canonical Monte Carlo (GCMC) method. The diffusion coefficients of water in the blend membranes were calculated by molecular dynamics (MD) simulation. The simulated results of the membrane structure (chain mobility, free volume properties), the sorption quantities and diffusion coefficients of water/propylene in the blend membranes showed the identical changing trends as the experimental results. Hopefully, this study could offer qualitative insight into the mass transport phenomena within the blend membranes. (C) 2009 Elsevier Ltd. All rights reserved.
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