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 approp...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2019-12, Vol.15 (12), p.6931-6943
Main Authors: Pireddu, Giovanni, Pazzona, Federico G, Demontis, Pierfranco, Załuska-Kotur, Magdalena A
Format: Article
Language:English
Subjects:
Computer simulation
Granulation
Occupancy
Reference systems
Supramolecular compounds
Zeolites
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Summary: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 interpore molecular jumps between different cages. Coarse-grained thermodynamics and dynamics are both 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 for 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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.9b00801