Large-Scale Atomistic Simulations: Investigating Free Expansion
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
The experiment investigates free expansion of a supercritical fluid into a two-phase liquid-vapor coexistence region. A huge molecular dynamics simulation (6 billion Lennard-Jones atoms) was run on 5760 GPUs (33% of LLNL Sierra) using LAMMPS/Kokkos software. This improved visualization workflow and started preliminary simulations of aluminum using SNAP machine learning potential.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- NA0003525
- OSTI ID:
- 1856462
- Report Number(s):
- SAND2022-3439R; 704252; TRN: US2303024
- Country of Publication:
- United States
- Language:
- English
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