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Membranes 2012, 2(3), 346-366; doi:10.3390/membranes2030346
Article

Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations

1
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1,* , 1,*  and 1,2,3
Received: 24 May 2012 / Revised: 5 June 2012 / Accepted: 13 June 2012 / Published: 28 June 2012
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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-performance relationships.
Keywords: PEBAX; membrane; gas separation; molecular dynamics simulations PEBAX; membrane; gas separation; molecular dynamics simulations
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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De Lorenzo, L.; Tocci, E.; Gugliuzza, A.; Drioli, E. Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations. Membranes 2012, 2, 346-366.

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