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Updated: Jul 9, 2025
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Automated MUltiscale simulation environment.
Albert Sabadell-Rendón1, Kamila Kaźmierczak2, Santiago Morandi1,3
1Institute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, (BIST) Av. Paisos Catalans 16 Tarragona 43007 Spain asabadell@iciq.es nlopez@iciq.es.
We developed Automated MUltiscale Simulation Environment (AMUSE) to bridge atomistic simulations and reactor-scale predictions for heterogeneous catalysis. AMUSE streamlines complex modeling, aiding catalyst design from material to reactor levels.
Area of Science:
- Chemical Engineering
- Materials Science
- Computational Chemistry
Background:
- Multiscale modeling of heterogeneous catalytic reactors is crucial but faces implementation challenges.
- Key challenges include catalytic complexity and disparate time/length scales in phenomena.
- Existing methods lack seamless integration from atomistic data to reactor performance prediction.
Purpose of the Study:
- To introduce the Automated MUltiscale Simulation Environment (AMUSE) for seamless multiscale modeling of heterogeneous catalytic reactors.
- To automate the workflow from Density Functional Theory (DFT) data to microkinetic modeling and Computational Fluid Dynamics (CFD) integration.
- To provide a comprehensive tool for catalyst design from atomistic to reactor scales.
Main Methods:
- AMUSE workflow starts with Density Functional Theory (DFT) data.
- Automated reaction network analysis using graph theory.
- Integration of microkinetic models into open-source Computational Fluid Dynamics (CFD) code.
Main Results:
- Demonstrated AMUSE on iso-propanol dehydrogenation and CO2 hydrogenation over Pd/In2O3 catalyst.
- Successfully integrated atomistic insights with reactor-scale simulations.
- Validated the capability of AMUSE in handling complex catalytic systems.
Conclusions:
- AMUSE provides a seamless and automated approach for multiscale simulation of heterogeneous catalysis.
- The tool facilitates a comprehensive computational investigation from atomistic to reactor scales.
- AMUSE is essential for informed catalyst design and performance prediction.
