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Molecular Simulation of Macroscopic Phenomena
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The power of supercomputers made it possible for us to calculate the behavior of solid objects large
enough to see and touch by modeling the action of the individual molecules within them.
How cracks develop in a solid, the failure of a ductile metal under
tension, or the behaviour of a tethered membrane were predicted this way.
Materials Failure using the World's Fastest Computer
During September of the new millennium, IBM delivered the
world's fastest computer to Lawrence Livermore
National Laboratory (LLNL). For the first four months, the ASCI White computer was tuned, and scientists
from a variety of fields were privileged to play with it. We were some of the lucky players: Bob Walkup
(IBM), Huajian Gao (Germany), Mark Duchaineau (LLNL) and Tomas Diaz De La Rubia (LLNL).
We accomplished two atomistic simulation projects. The first was a multimillion atom simulation study of
crack propagation in rapid brittle fracture, and the second investigated work hardening in ductile failure
using over one billion atoms. For further details, choose a topic to the right:
For more information, contact
Farid Abraham
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