Scientists at the Pacific Northwest National Laboratory have been awarded millions of node hours on the nation’s most powerful computers to explore critical science questions. Researchers Margaret Cheung, Daniel Mejia Rodriguez, and Po-Lun Ma will use these resources to study pathogen-host interactions, climate science, and energy-efficient microelectronics.
Cheung will investigate how viruses infect algae, which could provide clues for preparing for future pandemics. Ma will focus on better representing atmospheric aerosols in climate models, while Mejia Rodriguez will work on making digital electronics more efficient using spintronic devices. The awards are part of the Department of Energy’s 2024-2025 ASCR Leadership Computing Challenge and will utilize some of the world’s fastest computers, including Frontier at Oak Ridge Leadership Computing Facility and Aurora at Argonne Leadership Computing Facility.
Unveiling the Secrets of Pathogens, Climate, and Electronics with Nation’s Fastest Computers
Researchers at the Pacific Northwest National Laboratory (PNNL) have been awarded over 3 million node hours on the nation’s most powerful computers to explore critical science questions in pathogens, climate science, and electronics. This coveted prize among scientists represents an investment of several million dollars in computing time to tackle important scientific challenges.
Delving into the World of Pathogens
Computational scientist Margaret Cheung is leading a study to understand the intricate dance between pathogens and their hosts. With 1.6 million node hours on Frontier, Cheung’s team aims to uncover the fundamental physics and chemistry underlying this complex interaction. This research has significant implications for developing effective treatments and prevention strategies against infectious diseases.
“We want to know exactly what’s happening between the pathogen and host – not just what’s happening but exactly when and where and how,” said Cheung. “This involves a great deal of fundamental physics and chemistry, even in algae and simple viruses.”
Aerosols and Climate: Unraveling the Uncertainty
Earth scientist Po-Lun Ma is focusing on better representing atmospheric aerosols in climate models. Aerosols, tiny particles that come from natural sources like wildfires or sea spray as well as human activities, are among the greatest sources of uncertainty in climate simulations. With 1.6 million node hours on Frontier, Ma’s team will continue to chip away at this uncertainty, discovering important details about interactions between clouds and Earth’s atmosphere.
“We’re proud of our work, but we’re not yet satisfied,” said Ma. “We get to help uncover important details that few others on the planet can, details that are key for making informed decisions about the climate-related challenges faced by nations and societies around the world.”
The Quest for Electronic Efficiency
Computational scientist Daniel Mejia Rodriguez is working on making digital electronics more efficient. Currently, electronic processes consume an unsustainable amount of energy per operation. To address this challenge, Mejia Rodriguez’s team is combining physics-based, molecular modeling techniques with modern machine learning to control electron spin in spintronic devices.
With over 450,000 node hours on Frontier and ALCF’s Aurora, the team will study the electronic structure of several metal-based materials that hold promise for spintronic and quantum spin devices. This research has significant implications for developing sustainable technologies with drastically lower power consumption.
“The availability of ExaChem, PNNL’s own exascale-ready computational chemistry code, will allow us to assess the adequacy of high-level computational chemistry methods to model the next generation of microelectronic devices,” Mejia Rodriguez said. “By supplementing these methods with powerful machine-learning techniques, it will be possible to advance the exploration of magnetic materials that could be used in spintronics and quantum information sciences.”
These research projects demonstrate PNNL’s commitment to advancing scientific knowledge and addressing critical challenges in sustainable energy and national security. By leveraging the power of high-performance computing, these researchers are pushing the boundaries of human understanding and driving innovation in their respective fields.
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