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Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX
Abstract
We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock propagation via nonequilibrium MD simulations at various collision velocities. We find that for high impact velocities (>6 km/s) the RDX molecules decompose and react to form a variety of small molecules in very short time scales (<3 ps). These products are consistent with those found experimentally at longer times. For lower velocities only NO2 is formed, also in agreement with experiments.
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Cited by
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Self-citationHan, S. S., Mendoza-Cortés, J. L., & Goddard III, W. A. (2009) · Chemical Society Reviews · doi:10.1039/b802430h · Cited by 594
Metadata
- Authors
- Strachan, A., van Duin, A. C. T., Chakraborty, D., Dasgupta, S., & Goddard, W. A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2003-08-28
- Volume
- 91
- Issue
- 9
- Pages
- 098301-098301
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2134771096
- Cited by
- 606
- References
- 0
- FWCI
- 14.62
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX. https://app.cochat.ai/papers/10.1103/physrevlett.91.098301
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- Strachan, A., van Duin, A. C. T., Chakraborty, D., Dasgupta, S., & Goddard, W. A. (2003). Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX. Physical Review Letters. https://doi.org/10.1103/physrevlett.91.098301
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