Scaling-up Simulations of Diffusion in Microporous Materials.
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DOI: 10.1021/acs.jctc.9b00801
Abstract: We introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The reference systems are mapped to occupancy-based pore-scale lattice models. Each coarse-grained model… read more here.
Keywords: diffusion microporous; microporous materials; scaling simulations; reference systems ... See more keywords