Evolution pathways of post-detonation nanodiamonds into carbon nano-onions and carbon dots under extreme thermodynamic conditions following a detonation event. Structures are based on exascale molecular dynamics simulations and visually enhanced with AI to optimize the spatial arrangement, lighting and aesthetics. Credit: Eliu Huerta & Xiaoli Yan (Data Science and Learning Division at Argonne National Laboratory) and the ALCF Visualization and Data Analysis Team.
The National Center for Supercomputing Applications was part of a trio of advanced computing centers to test the behavior of carbon atoms under immense pressure and extreme heat, potentially leading to real-world design applications before a single prototype is created.
Researchers used Delta and DeltaAI, along with the Aurora supercomputer at the Argonne Leadership Computing Facility and Frontier at the Department of Energy’s Oak Ridge National Laboratory, to simulate how carbon transforms under these conditions into new nanometer-sized formations that can become superior materials in terms of strength and durability.
“Carbon is remarkably versatile, and under extreme conditions it reveals entirely new structures,” said Eliu Huerta, lead for translational AI in Argonne’s Data Science and Learning division and NCSA affiliate. “By integrating physics-based modeling, artificial intelligence and exascale computing, we can predict how carbon assembles at the nanoscale and use that insight to design advanced carbon materials with properties tailored for real-world applications.”
Scientists ran simulations to determine the optimal combinations of cooling and decreasing pressure that allow the carbon structures to retain their shape and quality. They then used AI models trained on that data to extrapolate the outcome from various sets of conditions. The findings were published in the journal Carbon.
“It’s exciting to see AI4Science research, such as this work on nanocarbons by former University of Illinois student Xiaoli Yan, using a range of computational resources through U.S. National Science Foundation ACCESS allocations, including Delta and DeltaAI at Illinois, and larger U.S. Department of Energy INCITE-allocated systems at Argonne National Laboratory,” said Greg Bauer, the technical program manager of the Science and Engineering Application Support (SEAS) group in NCSA’s Research Consulting directorate. “Delta and DeltaAI provide the computing power graduate students need to build AI tools, develop scientific software and create workflows that combine traditional simulation methods with machine learning.”
Find out more about this research in the release from the Argonne National Laboratory.
ABOUT DELTA AND DELTAAI
NCSA’s Delta and DeltaAI are part of the national cyberinfrastructure ecosystem through the U.S. National Science FoundationACCESS program. Delta (OAC 2005572) is a powerful computing and data-analysis resource combining next-generation processor architectures and NVIDIA graphics processors with forward-looking user interfaces and file systems. The Delta project partners with the Science Gateways Community Institute to empower broad communities of researchers to easily access Delta and with the University of Illinois Division of Disability Resources & Educational Services and the School of Information Sciences to explore and reduce barriers to access. DeltaAI (OAC 2320345) maximizes the output of artificial intelligence and machine learning (AI/ML) research. Tripling NCSA’s AI-focused computing capacity and greatly expanding the capacity available within ACCESS, DeltaAI enables researchers to address the world’s most challenging problems by accelerating complex AI/ML and high-performance computing applications running terabytes of data. Additional funding for DeltaAI comes from the State of Illinois.