Application Development

Chemistry and Materials Applications

EXAALT: Molecular Dynamics at Exascale for Materials Science

Principal Investigators: Danny Perez, Los Alamos National Laboratory (LANL); Anders Niklasson, LANL; Steve Plimpton, Sandia National Laboratories

This project—Exascale Atomistic Capability for Accuracy, Length, and Time (EXAALT)—aims to develop a simulation tool to address key fusion and fission energy materials challenges at the atomistic level: extending the burnup of nuclear fuel in fission reactors (dynamics of defects and fission gas clusters in UO2), and developing plasma-facing components (tungsten first wall) to resist the harsh conditions of fusion reactors.