Scaling-up Simulations of Diffusion in Microporous Materials
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 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.
Keywords
Cite
@article{arxiv.1908.00861,
title = {Scaling-up Simulations of Diffusion in Microporous Materials},
author = {Giovanni Pireddu and Federico G. Pazzona and Pierfranco Demontis and Magdalena A. Załuska-Kotur},
journal= {arXiv preprint arXiv:1908.00861},
year = {2019}
}