Modelling and Characterisation
UFrom atoms to applications: multiscale modeling and data-driven strategies for advanced materials
This symposium unites theory, modeling, and machine learning to accelerate materials discovery and design, linking atomistic to meso-scales for breakthroughs in electronics, energy, catalysis, nuclear technologies and advanced subtractive manufacturing.
Scope:
The discovery and optimization of advanced materials increasingly rely on the integration of theoretical insights, computational modeling, and data-driven methods. Understanding material behavior across scales, from the electronic to the mesoscopic, is essential for linking fundamental mechanisms to macroscopic performance. This symposium will address recent advances that combine electronic structure calculations, mesoscale simulations, and emerging data-driven approaches to accelerate the design of materials for electronics, energy, and nuclear applications. Particular attention will be given to theoretical and computational studies that provide new understanding of electronic, structural, and defect-related phenomena in complex materials. The program will also cover multiscale modeling strategies, including atomistic–continuum coupling, transition state theory, accelerated dynamics, and crystal plasticity frameworks. These methods enable predictive modeling of mechanical reliability, radiation resistance, thermal stability, and other properties central to advanced applications.
A further focus will be on the integration of machine learning and data-driven tools into the modeling and design workflow. These approaches are transforming microstructural characterization, enabling efficient exploration of processing–structure–property relationships, and providing new predictive capabilities when combined with high-fidelity simulations and experimental data. By assembling theorists, computational scientists, experimentalists, and machine learning and data science experts, the symposium will promote cross-disciplinary exchange and strengthen the link between accurate and efficient modeling and experiment. The goal is to provide a platform for discussing methodological advances and their application to practical challenges in the development of materials for electronics, sustainable energy, catalysis, nuclear technologies and advanced subtractive manufacturing.
Hot topics to be covered by the symposium:
- Advances in theoretical and computational methods for materials
- Multiscale modeling from atomistic to continuum
- Transition state theory and accelerated dynamics
- Integration of machine learning for microstructural analysis and property prediction
- Surrogate modeling techniques for efficient approximation of complex simulations and uncertainty quantification
- Data-driven design strategies for electronics, energy, nuclear and advanced manufacturing (subtractive manufacturing, machining, and other advanced non-additive methods)
- applications
- Bridging simulations with experiments to enable predictive understanding of materials performance.
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C/Eric Kandel, 2, 28906 Getafe, Spain
christina.schenk@imdea.org91191 Gif sur Yvette, France
david.simeone@cea.frAndrzeja Sołtana 7/3, 05-400 Otwock, Poland
mark.fedorov@ncbj.gov.pl