ReaxFF molecular dynamics simulations of shock induced reaction initiation in TNT
Thermodynamic pathways and reaction initiation mechanisms of shocked TNT (2, 4, 6-trinitrotoluene, formula C6H2(NO2)3CH3) with shock velocities in the range of 6 -10 km⋅s-1 using the first-principles-based ReaxFF reactive force field molecular dynamics and the multiscale shock technique (MSST) are r...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2019-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5047920 |