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Covalent organic frameworks (COFs) are a promising gas separation material which have been developed recently. In this work, we have used grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations to investigate the adsorption and diffusion properties of CO2 and CH4 in five recent synthesised COF materials. We have also considered the properties of amino-modified COFs by adding –NH2 group to the five COFs. The adsorption isotherm, adsorption/diffusion selectivity, self/transportdoi:10.6084/m9.figshare.6488909.v1 fatcat:vpvwkcwm7zar5bwmat5lmdoygm