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.