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• W2942542057 abstract "We have used equilibrium molecular dynamics (EMD) simulations to investigate the temperature dependence of Maxwell–Stefan (MS) diffusivities of a pure component as well as an equimolar mixture of CO2 and CH4 in a fluorinated polyimide polymer membrane. The morphology of the polymer membrane is characterized, and gas adsorption isotherms of the pure as well as an equimolar mixture of CO2 and CH4 are extracted considering the polymer swelling upon gas adsorption, using a combination of EMD in the constant pressure ensemble and grand canonical Monte Carlo simulation. Significant swelling of the polymer in the presence of CO2 is found, as a result of which, the predictions of traditional models, such as ideal adsorption solution theory and dual mode sorption for mixed gases in mixed-gas conditions, are inaccurate, particularly for CH4. Our results show that plasticization behavior of the polymer leads to increase in CO2 permeability with increase in pressure. The Onsager coefficients indicate that, in mixed-gas conditions, finite correlations exist between the diffusing species in the polymer membrane. Further, the swollen membrane is kinetically selective for CH4 at high pressures in mixtures due to availability of large pores, in contrast to pure gas conditions where the membrane is kinetically selective for CO2 over CH4 at all pressures. Analysis of membrane behavior under practical conditions using EMD-based transport coefficients shows that, while the CO2/CH4 perm-selectivity increases with an increase in pressure based on pure component data, the trend is opposite for mixture data. Thus, the commonly used approach of screening membrane materials based on pure component data can be misleading, as it overlooks the correlation effects arising from the presence of other species in the mixture." @default.
• W2942542057 created "2019-05-09" @default.
• W2942542057 creator A5064703609 @default.
• W2942542057 creator A5081902619 @default.
• W2942542057 date "2019-04-30" @default.
• W2942542057 modified "2023-10-18" @default.
• W2942542057 title "Atomistic Investigation of Mixed-Gas Separation in a Fluorinated Polyimide Membrane" @default.
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• W2942542057 doi "https://doi.org/10.1021/acsapm.9b00146" @default.
• W2942542057 hasPublicationYear "2019" @default.
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