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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
,
1,* , 1,*  and 1,2,3
1 Institute on Membrane Technology ITM-CNR, University of Calabria, 87030 Rende (CS), Italy 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.
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 (CC BY 3.0).

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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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