title: Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations.
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.
authors: Institute on Membrane Technology ITM-CNR, University of Calabria, 87030 Rende (CS), Italy. ldelore@unical.it.
authors: Luana
authors: L
authors: De Lorenzo
authors: Institute on Membrane Technology ITM-CNR, University of Calabria, 87030 Rende (CS), Italy. e.tocci@itm.cnr.it.
authors: Elena
authors: E
authors: Tocci
authors: Institute on Membrane Technology ITM-CNR, University of Calabria, 87030 Rende (CS), Italy. a.gugliuzza@itm.cnr.it.
authors: Annarosa
authors: A
authors: Gugliuzza
authors: Institute on Membrane Technology ITM-CNR, University of Calabria, 87030 Rende (CS), Italy. e.drioli@itm.cnr.it.
authors: Enrico
authors: E
authors: Drioli