A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations
Abstract
:1. Introduction
2. Methodology
2.1. Multiscale Simulation Method of Shock Wave Tests
2.1.1. Continuum Theory Description of the Shock Wave Structure
2.1.2. Molecular Dynamics Description of the Atomic Motions
2.1.3. Density Functional Theory Description of the Electronic Structure
2.1.4. Verification and Validation of the Dynamics Simulation Method
2.2. Simulation Models of Eleven EM Single Crystals
2.3. Control Parameter of the Shock Simulation Tests
3. Results and Discussion
3.1. Shock Dynamics of the 11 EM Crystals
3.2. Theoretical Indicator of Shock Sensitivity: tinitiation
3.3. Mechanism of Shock Reaction Initiation
3.4. Shock Sensitivity Buffer: Intermolecular Hydrogen Bond
4. Conclusions
- (1)
- We proposed a theoretical indicator tinitiation to characterize the shock sensitivity of an energetic single crystal, which has been proven to be reliable and satisfactorily consistent with experiments.
- (2)
- The shock reaction initiation was found to be a process driven by heat and pressure coupling and the vibrational spectra, the specific heat capacity, as well as the strength of the trigger bonds being the determinants of the shock sensitivity of energetic single crystals.
- (3)
- Intermolecular hydrogen bonds were found to effectively buffer the system from heating, thereby delaying the trigger bonds from breaking and ultimately reducing the shock sensitivity of the energetic crystal.
- (4)
- To synthesize advanced energetic materials with low shock sensitivity, small characteristic peak density of the crystal vibrational spectra, high specific heat capacity, strong trigger chemical bonds and high hydrogen bond amounts were theoretically recommended.
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References and Note
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EMs | a | b | c | Trigger Type | Number of | ||
---|---|---|---|---|---|---|---|
Atoms | Molecules | Triggers | |||||
Sensitive | |||||||
BTF | 20.86 | 19.89 | 19.63 | N–O | 648 | 36 | 108 |
Insensitive | |||||||
TATB | 18.18 | 27.31 | 19.44 | C–N | 576 | 24 | 72 |
Pure CL-20 | |||||||
ε-polymorph | 17.83 | 25.26 | 26.70 | N–N | 1152 | 32 | 192 |
γ-polymorph | 26.11 | 16.75 | 29.66 | N–N | 1152 | 32 | 192 |
β-polymorph | 19.47 | 23.03 | 26.44 | N–N | 1152 | 32 | 192 |
ζ-polymorph | 26.74 | 16.22 | 29.37 | N–N | 1152 | 32 | 192 |
CL-20 cocrystal | |||||||
4:1 γ-CL-20/H2O | 19.15 | 27.02 | 23.36 | N–N | 1176 | 40 | 192 |
1:1 β-CL-20/TNT | 19.33 | 19.65 | 25.14 | N–N | 912 | 32 | 96 |
1:1 β-CL-20/DNB | 18.94 | 13.48 | 33.57 | N–N | 832 | 32 | 96 |
1:2:1 γ-CL-20/NMP/H2O | 23.50 | 15.82 | 28.88 | N–N | 1136 | 64 | 96 |
1:2:1:2 ζ-CL-20/γ-CL-20/β-CL-20/β-HMX | 16.56 | 19.81 | 24.06 | N–N | 800 | 24 | 96 |
h50% | Strigger | tinitiation | Tinitiation | TRR | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
EMs | Expt 1 [4] | Expt 2 [27] | Expt 3 [28] | Expt 4 [5] | Expt 5 [3] | Expt 6 [32] | Expt 7 [26] | Current Calculation | |||
Sensitive | |||||||||||
BTF | 50 | 21 | 42 | 103.6 | 2246 | 21.7 | |||||
Insensitive | |||||||||||
TATB | >320 | 125 | >1000.0 | 754 | 0.8 | ||||||
PureCL-20 | |||||||||||
ε-polymorph | 14 | 29 | 47 | 12–21 | 13 | 112 | 145.8 | 1431 | 9.8 | ||
γ-polymorph | 112 | 138.0 | 1600 | 11.6 | |||||||
β-polymorph | 14 | 111 | 139.3 | 1149 | 8.2 | ||||||
ζ-polymorph | 110 | 116.9 | 1048 | 9.0 | |||||||
CL-20 cocrystal | |||||||||||
CL-20/H2O | 16 | 113 | 174.4 | 1484 | 8.5 | ||||||
CL-20/TNT | 99 | 30 | 112 | 181.8 | 1464 | 8.1 | |||||
CL-20/DNB | 55 | 111 | 174.6 | 1400 | 8.0 | ||||||
CL-20/NMP/H2O | 112 | 115 | 204.3 | 1074 | 5.3 | ||||||
CL-20/HMX | 55 | 112 | 156.9 | 1377 | 8.8 |
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Zhang, L.; Yu, Y.; Xiang, M. A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations. Nanomaterials 2019, 9, 1251. https://doi.org/10.3390/nano9091251
Zhang L, Yu Y, Xiang M. A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations. Nanomaterials. 2019; 9(9):1251. https://doi.org/10.3390/nano9091251
Chicago/Turabian StyleZhang, Lei, Yi Yu, and Meizhen Xiang. 2019. "A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations" Nanomaterials 9, no. 9: 1251. https://doi.org/10.3390/nano9091251