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Authors: Ioannis S. Fragkopoulos and Constantinos Theodoropoulos

Affiliation: University of Manchester, United Kingdom

Keyword(s): Electrochemical Promotion of Catalysis, CFD-KMC Coupling, Gap-tooth Method, Lattice-lattice Interactions, CO Oxidation on Pt/YSZ.

Related Ontology Subjects/Areas/Topics: Application Domains ; Case Studies ; Chemical and Petroleum Engineering ; Complex Systems Modeling and Simulation ; Computer Simulation Techniques ; Health Engineering and Technology Applications ; Multiscale Simulation ; Neural Rehabilitation ; Neurotechnology, Electronics and Informatics ; Simulation and Modeling ; Simulation Tools and Platforms

Abstract: In the current work a multiscale framework for electrochemically promoted catalytic systems is formulated. It integrates a macroscopic model based on commercial CFD software, which simulates the charge transport in the system, and an in-house developed efficient implementation of the kinetic Monte Carlo method for the simulation of reaction-diffusion micro-processes taking place on the catalyst. The “large” catalytic surface is split into a number of smaller “representative” lattices whose total area is only a fraction of the actual catalytic area. Efficient coarse-graining methodologies based on equation free methods (Gear et al., 2002) are employed to simulate the interactions between these lattices including lateral (lattice-to-lattice) transport through diffusion. Hence, the computationally intensive microscopic simulations are handled with efficiency.

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Paper citation in several formats:
S. Fragkopoulos, I. and Theodoropoulos, C. (2013). Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces. In Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications - SIMULTECH; ISBN 978-989-8565-69-3; ISSN 2184-2841, SciTePress, pages 155-162. DOI: 10.5220/0004485401550162

@conference{simultech13,
author={Ioannis {S. Fragkopoulos}. and Constantinos Theodoropoulos.},
title={Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces},
booktitle={Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications - SIMULTECH},
year={2013},
pages={155-162},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0004485401550162},
isbn={978-989-8565-69-3},
issn={2184-2841},
}

TY - CONF

JO - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications - SIMULTECH
TI - Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces
SN - 978-989-8565-69-3
IS - 2184-2841
AU - S. Fragkopoulos, I.
AU - Theodoropoulos, C.
PY - 2013
SP - 155
EP - 162
DO - 10.5220/0004485401550162
PB - SciTePress