Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity

Guo, Dezhou; An, Qi; Goddard, William A.; Zybin, Sergey V.; Huang, Fenglei

doi:10.1021/jp5093527

Cited by 69 publications

(53 citation statements)

References 34 publications

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“…Zhang et al [18] the structural, electronic, and energetic features of three CL-20 polymorphs, β, γ and ε forms, and three CL-20-based energetic-energetic cocrystals, CL-20/TNT, CL-20/HMX, and CL-20/BTF by MD and density functional theory (DFT). Guo et al [19] reported that the molecular origin of the energy barrier for anisotropic shear results from steric hindrance toward shearing of adjacent slip planes during shear deformation of the CL-20/TNT cocrystal by the compressive-shear reactive MD (CS-RMD) simulations. Hang et al [7] performed MD simulations to comparatively study on the structures, mechanical properties, sensitivity, stabilities, and detonation performance of the CL-20/TNT cocrystal and composite explosives.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal

Zhu

2020

J Chinese Chemical Soc

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We report the structural properties, intermolecular interactions (Hirshfeld surface analysis and reduced density gradient [RDG] analysis), radial distribution function analysis, vibrational frequencies, and detonation performance for the pure ε-CL-20, TNT, and ε-CL-20/TNT cocrystal to understand how noncovalent interactions affect the impact sensitivity of the cocrystals. The results indicate that the simulated lattice parameters and densities of all the three crystals were consistent with the experiments. Major driving forces for the formation of the ε-CL-20/TNT cocrystal are O H and N O interactions, but the O O interactions may serve as a crucial stabilizing force. The calculated Raman spectra of the CL-20/TNT cocrystal and the experimental result have the same trend. The Roman peaks of the cocrystal in the range 1,200-1,750 cm −1 may result from the coupling of the ε-CL-20 and TNT molecules. Similar crystal packing for TNT and CL-20 leads to the high density for the cocrystal. The cocrystal displays low impact sensitivity because of the p-π interactions. Our work may offer useful information for cocrystallization technology and its practical applications in the field of energetic materials.

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Section: Introductionmentioning

confidence: 99%

Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal

Zhu

2020

J Chinese Chemical Soc

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“…Of particular interest is to understand the events occurring at the reactions of these materials. 9 Various decomposition mechanisms of CL-20 and TNT have been proposed. For example, Nedelko et al 10 proposed a selfacceleration mechanism of CL-20, based on autocatalysis in the pure solid state, which leads to rst-order kinetics.…”

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confidence: 99%

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Guo

Zybin

et al. 2015

J. Mater. Chem. A

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To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive force field. We compared the thermal decomposition of the TNT/CL-20 cocrystal with that of pure crystals of TNT and CL-20 and with a simple physical mixture of TNT and CL-20. We find that cocrystal has a lower decomposition rate than CL-20 but higher than TNT, which is consistent with experimental observation. We find that the formation of carbon clusters arising from TNT, a carbon-rich molecule, plays an important role in the thermal decomposition process, explaining the decrease in sensitivity for the cocrystal. At low temperature and in the early stage of chemical reactions under high temperature, the cocrystal releases energy more slowly than the simple mixture of CL-20-TNT. These results confirm the expectation that co-crystallization is an effective way to decrease the sensitivity for energetic materials while retaining high performance.

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“…Namely, the TNT molecules dilute the thickness of CL-20, giving CL-20 molecules in the cocrystal less opportunities to contact with other CL-20 molecules in cocrystal, and making cocrystal material less sensitive [12,13].…”

Section: The Analysis On the Low Sensitivity For The Cl-20 Cocrystalsmentioning

confidence: 99%

Theoretical analysis of the formation driving force and decreased sensitivity for CL-20 cocrystals

Zhou

Shi

Zhang

et al. 2016

Journal of Molecular Structure

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Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity

Cited by 69 publications

References 34 publications

Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal

Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Theoretical analysis of the formation driving force and decreased sensitivity for CL-20 cocrystals

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