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Multiscale modelling: an industrial perspective
Carlos Fonte1, Crispin Cooper1, Alessandro Abena1
1Johnson Matthey plc Technology Centre , Reading, UK.
Summary
Multiscale modeling accelerates industrial product development by bridging atomic-level insights to macroscopic performance. This approach enhances new materials discovery and innovation in catalysis through computational simulations and experimental validation.
Area of Science:
- Materials Science
- Computational Chemistry
- Chemical Engineering
Background:
- Computational modeling is crucial in industrial materials and catalysis research.
- Powerful algorithms and increased computational power drive advancements.
Purpose of the Study:
- Explore multiscale modeling for accelerating product development.
- Innovate new materials discovery using computational techniques.
- Connect microscopic phenomena to macroscopic performance.
Main Methods:
- Discuss multiscale modeling from atomic to continuum levels.
- Apply methods to gain insight into real-world catalysts.
- Integrate model predictions with experimental validation and advanced characterization.
Main Results:
- Demonstrate how atomic/molecular understanding impacts industrial processes.
- Highlight the essential link between computational predictions and experimental outcomes.
- Showcase the acceleration of new industrial product design and development.
Conclusions:
- Multiscale modeling transforms the design and development of industrial products.
- Emerging techniques like machine learning address methodological limitations.
- The approach effectively connects microscopic behavior to macroscopic performance.
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