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• W3013468576 endingPage "2218" @default.
• W3013468576 startingPage "2208" @default.
• W3013468576 abstract "Here we report a series of nonequilibrium dynamic Monte Carlo simulations combined with dual control volume (DCV-DMC) to explore the separation selectivity of CH4/CO2 gas mixtures in the ZIF-8 membrane with a thickness of up to about 20 nm. Meanwhile, an improved DCV-DMC approach coupled with the corresponding potential map (PM-DCV-DMC) is further developed to speed up the computational efficiency of conventional DCV-DMC simulations. Our simulation results provide the molecular-level density and selectivity profiles along the permeation direction of both CH4 and CO2 molecules in the ZIF-8 membrane, indicating that the parts near membrane surfaces at both ends play a key role in determining the separation selectivity. All densities initially show a sharp increase in the individual maximum within the first outermost unit cell at the feed side and follow a long fluctuating decrease process. Accordingly, the corresponding selectivity profiles initially display a long fluctuating increase in the individual maximum and follow a sharp decrease near the membrane surface at the permeation side. Furthermore, the effects of feed composition, temperature, and pressure on the relevant separation selectivity are also discussed in detail, where the temperature has a greater influence on the separation selectivity than the feed composition and pressure. More importantly, the predicted separation selectivities from our PM-DCV-DMC simulations are well consistent with previous experimental results." @default.
• W3013468576 created "2020-04-03" @default.
• W3013468576 creator A5002127997 @default.
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• W3013468576 date "2020-03-25" @default.
• W3013468576 modified "2023-10-17" @default.
• W3013468576 title "Separation Selectivity of CH₄/CO₂ Gas Mixtures in the ZIF-8 Membrane Explored by Dynamic Monte Carlo Simulations" @default.
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• W3013468576 doi "https://doi.org/10.1021/acs.jcim.0c00114" @default.
• W3013468576 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32208717" @default.
• W3013468576 hasPublicationYear "2020" @default.
• W3013468576 type Work @default.

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