Elena Tocci

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A multidisciplinary approach was used for delineating the mechanisms controlling water sorption into modified block co-poly-(ether/amide) (PEBAX) membranes. In particular, incorporation of aromatic sulfonamide (KET) into the polymer matrix led to a nonlinear increase of water sorption in the membrane. The modification in sorption was accompanied by a(More)
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(More)
In this study, we report on the effect of thermal treatment on polyimide precursors (HPIs) and on the resulting thermally rearranged polybenzoxazole (TR-PBO) polymer membranes as investigated through the use of molecular dynamics (MD) simulations. For this purpose, we have first analyzed the structures of hydroxy-containing polyimides before thermal(More)
Recently, high free volume polymer materials have been regarded as high potential candidates for gas transport/separation membranes, since the amount of free volume in polymeric membrane can improve the diffusivity and solubility of gas molecules. In this study, we focused on how local changes in polymer structure can affect the performance of a membrane at(More)
The proton affinity and gas-phase basicity of proline were evaluated by using density functional theory coupling the B3-LYP hybrid functional with the extended 6--311++G** basis set. Cis and trans conformations of the carboxyl moiety for both exo and endo ring structures were considered for the neutral proline. The results show that the most stable(More)
Growing interest in nanofiltration for solvent purification requires a fundamental understanding of the physicochemical mechanisms of solute retention in organic solvent nanofiltration. In this study, the retention of a similar series of azo dyes with approximately similar molar mass (around 350 Da) by four nanofiltration membranes was studied. The(More)
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