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• W2433272105 abstract "There is experimental evidence from adsorption and permeation studies that methane can enter the Zeolitic Imidazolate Framework (ZIF)-90 framework despite the fact that the critical diameter of methane (3.8 Å) is larger than the window size of ZIF-90 (3.5 Å) assuming a rigid framework. Therefore, adsorption and diffusion of methane in the ZIF-90 were investigated by Molecular Dynamics (MD) and Gibbs Ensemble Monte Carlo. Various interaction force fields have been tested and a suitable one has been proposed. Results of structural and dynamical properties of methane in ZIF-90 are presented. Like for methane in ZIF-8, no gate opening was found in this paper for methane in ZIF-90 up to a pressure of 260 bar. Therefore, the adsorption and diffusion of methane in ZIF-90 can be explained by a flexible framework." @default.
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• W2433272105 date "2016-11-01" @default.
• W2433272105 modified "2023-10-17" @default.
• W2433272105 title "Methane in zeolitic imidazolate framework ZIF-90: Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo" @default.
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• W2433272105 doi "https://doi.org/10.1016/j.micromeso.2016.06.029" @default.
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