Scaling-Up Simulations of Diffusion in Microporous Materials

G Pireddu and FG Pazzona and P Demontis and MA Zaluska-Kotur, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 6931-6943 (2019).

DOI: 10.1021/acs.jctc.9b00801

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.

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