In energetic materials, the localization of energy into “hotspots” is known to dictate the initiation of chemical reactions and detonation. Recent all-atom simulations have shown that more energy is localized as internal potential energy (PE) than can be inferred from the kinetic energy (KE) alone. The mechanisms associated with pore collapse and hotspot formation are known to depend on pore geometry and dynamic material response such as plasticity. Therefore, we use molecular dynamics (MD) simulations to characterize shock-induced pore collapse and the subsequent formation of hotspots in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a highly anisotropic molecular crystal, for various defect shapes, shock strengths, and crystallographic orientations. We find that the localization of energy as PE is consistently larger than the KE in cases with significant plastic deformation. Additionally, an analysis of MD trajectories reveals the underlying molecular- and crystal-level processes that govern the effect of orientation and pore shape on PE localization. We find that the regions of highest PE relate to the areas of maximum plastic deformation, while KE is maximized at the point of impact. Comparisons against octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) reveal less energy localization in TATB, which could be a contributing factor to the latter’s insensitivity.
Hamilton, Brenden W., et al. "The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation." Journal of Physical Chemistry. C, vol. 126, no. 7, Feb. 2022. https://doi.org/10.1021/acs.jpcc.1c10226
Hamilton, Brenden W., Kroonblawd, Matthew P., & Strachan, Alejandro (2022). The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation. Journal of Physical Chemistry. C, 126(7). https://doi.org/10.1021/acs.jpcc.1c10226
Hamilton, Brenden W., Kroonblawd, Matthew P., and Strachan, Alejandro, "The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation," Journal of Physical Chemistry. C 126, no. 7 (2022), https://doi.org/10.1021/acs.jpcc.1c10226
@article{osti_1864936,
author = {Hamilton, Brenden W. and Kroonblawd, Matthew P. and Strachan, Alejandro},
title = {The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation},
annote = {In energetic materials, the localization of energy into “hotspots” is known to dictate the initiation of chemical reactions and detonation. Recent all-atom simulations have shown that more energy is localized as internal potential energy (PE) than can be inferred from the kinetic energy (KE) alone. The mechanisms associated with pore collapse and hotspot formation are known to depend on pore geometry and dynamic material response such as plasticity. Therefore, we use molecular dynamics (MD) simulations to characterize shock-induced pore collapse and the subsequent formation of hotspots in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a highly anisotropic molecular crystal, for various defect shapes, shock strengths, and crystallographic orientations. We find that the localization of energy as PE is consistently larger than the KE in cases with significant plastic deformation. Additionally, an analysis of MD trajectories reveals the underlying molecular- and crystal-level processes that govern the effect of orientation and pore shape on PE localization. We find that the regions of highest PE relate to the areas of maximum plastic deformation, while KE is maximized at the point of impact. Comparisons against octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) reveal less energy localization in TATB, which could be a contributing factor to the latter’s insensitivity.},
doi = {10.1021/acs.jpcc.1c10226},
url = {https://www.osti.gov/biblio/1864936},
journal = {Journal of Physical Chemistry. C},
issn = {ISSN 1932-7447},
number = {7},
volume = {126},
place = {United States},
publisher = {American Chemical Society},
year = {2022},
month = {02}}
SHOCK COMPRESSION OF CONDENSED MATTER 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedingshttps://doi.org/10.1063/1.3295119
Journal Article
·
Mon Mar 01 23:00:00 EST 2004
· Published in: Journal of Energetic Materials, vol. 22, no. 2, June 1, 2004, pp. 93-107
·OSTI ID:15014026