Introducing a cellular automaton as an empirical model to study static and dynamic properties of molecules adsorbed in zeolites

A new lattice gas cellular automaton (LGCA) simulation approach to study static and dynamic properties of molecules adsorbed in zeolites is proposed. The motivation for the present work arises from the ongoing effort to develop efficient numerical tools where conventional approaches like molecular dynamics and Monte Carlo have been revealed as inefficient for a real extension of length and time scales in such inhomogeneous systems. Our LGCA is constituted by a constant number of interacting identical particles, distributed among a fixed number of identical cells arranged in a three-dimensional cubic network and performing a synchronous random walk at constant temperature. The main input for our model comes from data such as (i) local density dependent mean-field potentials and transition probabilities obtained from atomistic simulations that will be used as the starting point to derive adsorption and diffusion properties and (ii) thermodynamic and kinetic data obtained from experiments and/or other simulation methods. Our numerically less demanding LGCA has been tested over three different systems. The obtained results are in excellent agreement with the experimental and theoretical reported data.