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Article Dans Une Revue Computational Materials Science Année : 2018

A comparison of pure and mixed-gas permeation of nitrogen and methane in 6FDA-based polyimides as studied by molecular dynamics simulations

Résumé

Molecular dynamics simulations (MD) of pure nitrogen, pure methane and mixed nitrogen/methane sorption in two fluorinated homopolyimides, 6FDA-mPDA and 6FDA-durene, as well as in the block copolyimide 6FDA-mPDA/durene were conducted as a complement to a series of experimental studies of the corresponding dense flat membranes. These polyimides are known to vary significantly in their gas separation properties. Gas insertion in the model polymer matrices was carried out in a stepwise procedure in order to avoid pre-swelling and to mimic as close as possible the experimental approach. An iterative technique was used to determine the sorption isotherms for the single-component uptakes up to feed pressures exceeding 60 bar. A novel iterative method was also used to determine the mixed-gas uptakes at an elevated pressure in the models and under similar conditions to mixtures in natural gas processing. Volume dilation effects were also examined. Estimating the permselectivity of the polyimides exclusively from the results for pure gases can lead to erroneous conclusions.
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hal-01884571 , version 1 (01-10-2018)

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Ioannis Tanis, David Brown, Sylvie Neyertz, Romain Heck, Régis Mercier, et al.. A comparison of pure and mixed-gas permeation of nitrogen and methane in 6FDA-based polyimides as studied by molecular dynamics simulations. Computational Materials Science, 2018, 141, pp.243 - 253. ⟨10.1016/j.commatsci.2017.09.028⟩. ⟨hal-01884571⟩
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