Gurikov, PavelPavelGurikovKolnoochenko, AndreyAndreyKolnoochenkoGolubchikov, M.M.GolubchikovMenshutina, NataliaNataliaMenshutinaSmirnova, IrinaIrinaSmirnova2020-02-192020-02-192015-10-25Computers and Chemical Engineering (84): 446-457 (2016-01-04)http://hdl.handle.net/11420/4976In this work we present a fully synchronous coarse grained cellular automaton model for large-scale simulations at molecular level. The model is based on Margolus partitioning scheme, which was generalized as to describe quantitatively diffusion, adsorption and directed flow in porous media. Our aim is to create conceptually simple and computationally efficient framework to model the mass transport in porous materials with large representative volume. This work focuses on the fundamental aspects of the generalized Margolus cellular automaton. We exemplify the model by solving several diffusion problems, studying the monolayer adsorption, chromatography on disordered porous structures and chemical transformation in a system with phase separation. The results indicate that the model reflects the essential features of these phenomena. Absence of round-off errors, fully synchronous way of implementation, autonomous physically meaningful time scale and ease-to-handle boundary conditions make this model a promising framework for study various transport phenomena in porous structures.en0098-13542015446457Elsevier ScienceAdsorptionCellular automataChromatographyPorous mediaChemieTechnikJournal Article10.1016/j.compchemeng.2015.10.001Other