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Scaling-up Simulations of Diffusion in Microporous Materials.

08:00 EDT 11th October 2019 | BioPortfolio

Summary of "Scaling-up Simulations of Diffusion in Microporous Materials."

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 is equipped with an appropriate coarse-grained potential and a local dynamical operator, which represents the probability of inter-pore molecular jumps between different cages. Both the coarse-grained thermodynamics and dynamics are defined based on small-scale atomistic simulations of the reference systems. We considered two host materials: the widely-studied ITQ-29 zeolite and the LTA-zeolite-templated carbon, which was recently theorized. Our method allows representing with satisfactory accuracy and a considerably reduced computational effort the reference systems while providing new interesting physical insights in terms of static and diffusive properties.

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This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
Pages:

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