Microporous materials such as zeolites are widely used in many different areas of application ranging from catalysis to molecular sieving. The spatial structure of a zeolite is made up of a static network of channels and cages able to host and exchange guest molecules. Exploiting the analogy with the discrete nature of Cellular Automata (CA), a probabilistic model has been developed to capture both static and transport properties of diffusing species in zeolites at a mesoscopic, coarse-grained level. This model focuses on the sensitivity of each cell (representing a zeolite pore) upon its instantaneous occupancy to mimic the effects of the guest-host and guest-guest interactions observed in real zeolites. Local partition functions and kinetic barriers are used to build up a simple and fast evolution rule allowing it to reproduce data from experimental data and/or atomistic simulations. With its local and parallel nature and its drastically reduced number of degrees of freedom, such an... Это и многое другое вы найдете в книге A cellular automata model for diffusion and adsorption in zeolites (Federico Giovanni Pazzona)