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.


Journal Details

This article was published in the following journal.

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


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