Bulletin of the American Physical Society
22nd Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter
Volume 67, Number 8
Monday–Friday, July 11–15, 2022; Anaheim, California
Session V04: Energetic Materials Behavior I
2:00 PM–3:30 PM,
Thursday, July 14, 2022
Anaheim Marriott
Room: Platinum 2
Chair: Alejandro Strachan, Purdue University
Abstract: V04.00002 : Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning
2:15 PM–2:30 PM
Presenter:
Paul Lafourcade
(CEA DAM DIF)
Authors:
Paul Lafourcade
(CEA DAM DIF)
Brenden W Hamilton
(Purdue University)
Michael Sakano
(Sandia National Laboratories)
Pilsun Yoo
(Oak Ridge National Laboratory)
Alejandro H Strachan
(Purdue University)
Jean-Bernard Maillet
(CEA DAM DIF)
All-atom reactive MD simulation are conducted and a reduced-order chemical kinetics model for TATB is fitted on isothermal and adiabatic simulations of single crystal chemical decomposition. Isothermal decomposition simulations, along with an unsupervised learning methodology, allow to calibrate a three components analytical formulation for the thermochemistry kinetics of TATB, and adiabatic simulations are conducted to determine the associated heats of reaction.
Finally, this analytical formulation, coupled to a diffusion and temperature evolution terms, is incorporated in a continuum formalism and the model is compared against one-to-one MD simulations of a 1D hotspot. A good agreement is found for both time and spatial evolution of the temperature field.
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