pure and modified co-poly(amide-12-b-ethylene oxide) membranes for gas separation studied by molecular investigations纯和修改co-poly(amide-12-b-ethylene氧化物)对气体分离膜研究分子调查.pdfVIP

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pure and modified co-poly(amide-12-b-ethylene oxide) membranes for gas separation studied by molecular investigations纯和修改co-poly(amide-12-b-ethylene氧化物)对气体分离膜研究分子调查.pdf

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pure and modified co-poly(amide-12-b-ethylene oxide) membranes for gas separation studied by molecular investigations纯和修改co-poly(amide-12-b-ethylene氧化物)对气体分离膜研究分子调查

Membranes 2012, 2, 346-366; doi:10.3390/membranes2030346 OPEN ACCESS membranes ISSN 2077-0375 /journal/membranes Article Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations Luana De Lorenzo 1, Elena Tocci 1,*, Annarosa Gugliuzza 1,* and Enrico Drioli 1,2,3 1 Institute on Membrane Technology ITM-CNR, University of Calabria, Rende (CS) 87030, Italy; E-Mails: ldelore@unical.it (L.L.); e.drioli@r.it (E.D.) 2 Department of Chemical Engineering and Materials, University of Calabria, Rende (CS) 87030, Italy 3 WCU Energy Engineering Department, College of Engineering, Hanyang University, Seoul 133-791, Korea * Authors to whom correspondence should be addressed; E-Mails: e.tocci@r.it (E.T.); a.gugliuzza@r.it (A.G.); Tel.: +39-0984-492038; Fax: +39-0984-402103. Received: 24 May 2012; in revised form: 5 June 2012 / Accepted: 13 June 2012 / Published: 28 June 2012 Abstract: This paper deals with a theoretical investigation of gas transport properties in a pure and modified PEBAX block copolymer membrane with N-ethyl-o/p-toluene sulfonamide (KET) as additive molecules. Molecular dynamics simulations using COMPASS force field, Gusev-Suter Transition State Theory (TST) and Monte Carlo methods were used. Bulk models of PEBAX and PEBAX/KET in different copolymer/additive compositions were assembled and analyzed to evaluate gas permeability and morphology to characterize structure-perfo