• The ‘virtual lab’ developed using supercomputer simulations greatly improves scientists’ understanding of how composite materials are built on a molecular level. They allow the properties of a new material to be predicted based simply on its structure and the way it is manufactured, which the team behind the project say is a holy grail of materials science
  • The team showed that certain interactions require a quantum simulation; some require only an atomic-level simulation (where each atom in a molecule is represented as a ball on a spring); while others can have an even lower level of fidelity, bundling atoms together to give the approximate shape and properties of a molecule
  • The simulations required extensive and closely coordinated use of multiple high-performance computing facilities, including ARCHER (a UK supercomputer in Edinburgh) and STFC’s BlueJooule and BlueWonder (supercomputing facilities at the Daresbury Laboratory).

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