# Scaling-up Simulations of Diffusion in Microporous Materials

## TL;DR

This paper presents a method to efficiently simulate diffusion in microporous materials by coarse-graining atomistic models into lattice models, accurately capturing thermodynamics and dynamics with reduced computational cost.

## Contribution

The authors introduce a novel coarse-graining approach that maps atomistic host-guest systems to lattice models with tailored potentials and dynamical operators, enabling scalable simulations.

## Key findings

- Accurately reproduces thermodynamics and diffusion properties of reference systems.
- Reduces computational effort significantly compared to atomistic simulations.
- Provides new physical insights into static and diffusive behaviors 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.