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U.S. Department of Energy
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Large-Scale Atomistic Simulations: Investigating Free Expansion

Technical Report ·
DOI:https://doi.org/10.2172/1856462· OSTI ID:1856462
 [1]
  1. 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