A synchronous cellular automaton model of mass transport in porous media |
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| Affiliation: | 1. Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany;2. Department of Computer Aided Process Engineering, Mendeleev University of Chemical Technology, Miusskaya sq. 9, 125047 Moscow, Russia;1. Discipline of Chemistry, University of Newcastle, Callaghan NSW 2308, Australia;2. Australian Synchrotron, 800 Blackburn Rd, Clayton VIC 3168, Australia;1. Graduate School of Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan;2. Nanotube Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan;1. State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;2. Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, Liverpool L69 3BX, UK;1. Institut für Anorganische und Analytische Chemie, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 17, 35392 Gießen, Germany;2. Institute for Micro Process Engineering, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany |
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| Abstract: | 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. |
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| Keywords: | Cellular automata Porous media Adsorption Chromatography |
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