Transport properties of a co-poly(amide-12-b-ethylene oxide) membrane: A comparative study between experimental and molecular modelling results |
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| Authors: | Elena Tocci Annarosa Gugliuzza Luana De Lorenzo Marialuigia Macchione Giorgio De Luca Enrico Drioli |
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| Institution: | 1. Institute on Membrane Technology ITM-CNR, University of Calabria, 87030 Rende (CS), Italy;2. Department of Chemical Engineering and Materials, University of Calabria, 87030 Rende (CS), Italy;3. Department of Chemistry, University of Calabria, 87030 Rende (CS), Italy |
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| Abstract: | An experimental and theoretical study has been used to investigate gas diffusion and solubility in PEBAX®2533 block copolymer membrane. Molecular simulations using COMPASS force field have been successful in predicting the gas-transport properties of a PEBAX®2533 block copolymer and of a pure PTMO homopolymer. Gusev–Suter transition state theory (TST) and Monte Carlo methods are used for simulating the transport of five permanent gases (He, H2, N2, O2, CO2 and CH4). Theoretical and experimental data have been compared. |
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| Keywords: | PEBAX® 2533 Membrane Gas separation Molecular dynamics simulations Perm-selectivity |
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