Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session N24: Matter at Extreme Conditions: Energetic Materials III
11:30 AM–2:18 PM,
Wednesday, March 16, 2022
Room: McCormick Place W-186C
Sponsoring Unit: GSCCM
Chair: Matthew Kroonblawd, Lawrence Livermore Natl Lab
Abstract: N24.00005 : PBX builder for atomistic simulation studies of energetic materials*
12:42 PM–12:54 PM
Brenden W Hamilton
Alejandro H Strachan
Chunyu Li, Brenden Hamilton, Alejandro Strachan
Recently, we are trying to develop the techniques to conduct MD simulations on PBXs. Our first effort is to develop a PBX builder and have made great progress. The builder can form 2D or 3D PBX specimens, depending on simulation requirements. It can select PBX components based on safety requirements and then generating crystalline HE grains and coated with polymer chains. The coated particles are further packed into 2D or 3D simulation box by special packing algorithms. Multiple defects are naturally formed inside the built PBX simulation system, and how these defects would affect the PBX mechanical properties and hotspot formation is of great interests for future studies.
*This work was support by the US Office of Naval Research, Multidisciplinary University Research Initiatives (MURI) Program, Contract N00014-16-1-2557, program managers Chad Stoltz.
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