Skin Bond Relaxation and Nanosolid Densification

Sun, Chang Q.

doi:10.1007/978-981-4585-21-7_12

Cited by 1 publication

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References 105 publications

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“…The intermolecular hydrogen bond A:H–D (with “:” representing the electron lone pair, A for acceptor and D for donor) integrates the H–D polar-covalent bond, the A:H nonbond, and the A–D repulsive coupling interaction. Under shock, the hydrogen bonds show their elasticity—the covalent bond segment contracts and the nonbond elongates [33,34]. The special elasticity allows hydrogen bonds to vibrate in a continuous frequency region (<200 cm −1 ) so that the crystal can absorb more energy from the shock before reaching a temperature that is too high.…”

Section: Resultsmentioning

confidence: 99%

A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations

Zhang

Xiang

2019

Nanomaterials

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Understanding the reaction initiation of energetic single crystals under external stimuli is a long-term challenge in the field of high energy density materials. Herewith, we developed an ab initio molecular dynamics method based on the multiscale shock technique (MSST) and reported the reaction initiation mechanism by performing large-scale simulations for the sensitive explosive benzotrifuroxan (BTF), insensitive explosive triaminotrinitrobenzene (TATB), four polymorphs of hexanitrohexaazaisowurtzitane (CL-20) pristine crystals and five novel CL-20 cocrystals. A theoretical indicator, tinitiation, the delay of decomposition reaction under shock, was proposed to characterize the shock sensitivity of energetic single crystal, which was proved to be reliable and satisfactorily consistent with experiments. We found that it was the coupling of heat and pressure that drove the shock reaction, wherein the vibrational spectra, the specific heat capacity, as well as the strength of the trigger bonds were the determinants of the shock sensitivity. The intermolecular hydrogen bonds were found to effectively buffer the system from heating, thereby delaying the decomposition reaction and reducing the shock sensitivity of the energetic single crystal. Theoretical rules for synthesizing novel energetic materials with low shock sensitivity were given. Our work is expected to provide a useful reference for the understanding, certifying and adjusting of the shock sensitivity of novel energetic materials.

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Section: Resultsmentioning

confidence: 99%