| Autor: |
Hamilton BW; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, United States., Kroonblawd MP; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States., Strachan A; School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, United States. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry letters [J Phys Chem Lett] 2022 Jul 28; Vol. 13 (29), pp. 6657-6663. Date of Electronic Publication: 2022 Jul 15. |
| DOI: |
10.1021/acs.jpclett.2c01798 |
| Abstrakt: |
Regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated chemistry in hotspots from large intramolecular strains induced via the interactions between the shock wave and microstructure. However, definite evidence mapping intramolecular strain to accelerated or altered chemical reactions has so far been elusive. From a large-scale reactive molecular dynamics simulation of the energetic material 1,3,5-triamino-2,4,6-trinitrobenzene, we map decomposition kinetics to molecular temperature and intramolecular strain energy prior to reaction. Both temperature and intramolecular strain are shown to accelerate chemical kinetics. A detailed analysis of the atomistic trajectory shows that intramolecular strain can induce a mechanochemical alteration of decomposition mechanisms. The results in this paper could inform continuum-level chemistry models to account for a wide range of mechanochemical effects. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
|
