Supercomputer Simulation Transforms Coal Like Material

 Unusual Direction for this kind of Sim effort, reading more at the link.  A new kind of Coal.  Material science uses?

Supercomputer Simulations Transform Coal-Like Material to Amorphous Graphite, Nanotubes

Ohio University, January 1, 2023

Researchers at Ohio University (OU) and the U.K.'s universities of Cambridge and Oxford simulated coal-like materials on the Pittsburgh Supercomputing Center's Bridges-2 supercomputer to explore their conversion into useful substances like amorphous graphite. The researchers modeled a simplified "coal" composed of only carbon atoms, then computationally applied pressure and heat (about 3,000 degrees Kelvin/nearly 5,000 degrees Fahrenheit). OU's Chinonso Ugwumadu said OU's computers take about two weeks to simulate 160 atoms, while the Bridges-2 can model 400 atoms in about a week using density functional theory. The researchers then moved their calculations to machine learning Gaussian approximation potential software; the resulting molecular simulations yielded nested amorphous carbon nanotubes.  ... '