کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
156995 | 456956 | 2009 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Water vapor/propylene sorption and diffusion behavior in PVA–P(AA-AMPS) blend membranes by GCMC and MD simulation Water vapor/propylene sorption and diffusion behavior in PVA–P(AA-AMPS) blend membranes by GCMC and MD simulation](/preview/png/156995.png)
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.
Journal: Chemical Engineering Science - Volume 64, Issue 24, 16 December 2009, Pages 5192–5197