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Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics
| Content Provider | Semantic Scholar |
|---|---|
| Author | Zhang, Luzheng Zybin, Sergey V. Duin, Adri C. T. Van Dasgupta, Siddharth Goddard, William A. |
| Copyright Year | 2006 |
| Abstract | We develop strain‐driven compression‐expansion technique using molecular dynamics (MD) with reactive force fields (ReaxFF) to study the impact sensitivity of energetic materials. It has been applied to simulation of 1,3,5‐trinitrohexahydro‐s‐triazine (RDX) crystal subjected to high‐rate compression typical at the detonation front. The obtained results show that at lower compression ratio x = 1‐V/V0 40%) all molecules decompose very quickly. We have observed both primary and secondary reactions during the decomposition process as well as production of various intermediates (NO2, NO, HONO, OH) and final products (H2O, N2, CO, CO2). The results of strain‐driven compression‐expansion modeling are in a good agreement with previous ReaxFF‐MD shock simulations in RDX. Proposed approach might be useful for a quick test of sensitivity of energetic materials under conditions of high strain rate loading. |
| Starting Page | 585 |
| Ending Page | 588 |
| Page Count | 4 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.2263390 |
| Alternate Webpage(s) | http://authors.library.caltech.edu/4781/1/ZHAaipcp06b.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.2263390 |
| Volume Number | 845 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
