Aalto University's Breakthrough in Materials Science: New Technique Speeds Up Discovery
Researchers at Aalto University have made a significant breakthrough in materials science. They've advanced a computational technique called molecular augmented dynamics (MAD), which bridges the gap between computational and experimental methods. This innovation opens new avenues for materials design and discovery.
MAD, developed by Tigany Zarrouk and Miguel A. Caro, incorporates experimental data into simulations. It generates accurate, low-energy structural models that align with experimental data for disordered systems. This overcomes limitations of traditional sampling approaches by directly searching for structures compatible with experimental observations.
The method has been successfully applied to model various forms of amorphous carbon, accurately reproducing experimental densities. It allows for efficient exploration of vast structural possibilities in disordered materials, crucial for predicting their behavior. The team can now calculate key experimental observables, such as X-ray diffraction patterns and core-electron binding energies, with linear scaling computational cost. Remarkably, they achieved a 100-fold speedup on GPU for MAD simulations, enabling larger systems and accelerating structural optimization.
This breakthrough in molecular augmented dynamics promises to revolutionize materials science. It enables accurate and efficient simulations of disordered materials, paving the way for better understanding and design of these complex systems. As researchers continue to develop machine learning interatomic potentials, the future of materials discovery looks more promising than ever.
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