Abstract
Large-scale reactive molecular dynamics simulations carried out on the US Department of Energy's IBM Blue Gene/Q Mira supercomputer at the Argonne Leadership Computing Facility, along with experiments conducted by researchers in Argonne's Energy Systems Division, enabled the design of a self-healing anti-wear coating that drastically reduces friction and related degradation in engines and moving machinery. Now, the computational work advanced for this purpose is being used to identify the friction-fighting potential of other catalysts.
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