A synchronous cellular automaton model of mass transport in porous media

Journal
Computers & chemical engineering  
Volume
84
Start Page
446
End Page
457
Citation
Computers and Chemical Engineering (84): 446-457 (2016-01-04)
Publisher DOI
10.1016/j.compchemeng.2015.10.001
Scopus ID
2-s2.0-84945908695
Publisher
Elsevier Science
In 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.
Subjects
Adsorption
Cellular automata
Chromatography
Porous media
DDC Class
540: Chemie
600: Technik
More Funding Information
Financial support from the DFG(projects SM 82/8-1 and SM 82/8-2) and RFFI (projects 12-08-91330and 14-08-91366).