Theoretical studies of energy transfer rates of secondary explosives

Article Abstract:

A study used the flexible potentials and calculated the density of vibrational states and unharmonic coupling constants of crystalline explosives such as PETN(I), PETN(II), RDX, and NM(nitromethane). Results suggested that the energy transfer rate in secondary explosive crystals is a significant factor of their sensitivity and introduction of double bond, or hydrogen bonds, or caged structure into secondary explosives is expected to decrease the sensitivity.

Analysis, Hydrogen bonding, Hydrogen bonds, Thermal properties, Energy transformation

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Crystal structure of the high-pressure phase of hexahydro-1,3,5-trinitro-1,3,5-triazine ([gamma]-RDX)

Article Abstract:

The crystal structure of the high-pressure phase of hexahydro-1,3,5-trinitro-1,3,5-triazine ([gamma]-RDX) is investigated by using infrared spectroscopy and powder X-ray diffraction measurements followed by Rietveld refinements using a diamond anvil cell (DAC). The molecular structure of the [gamma] phase has displayed the same conformation as that of the alpha phase, but the torsion angles of N-N[O.sub.2] changed marginally.

Usage, Crystals, Crystal structure, X-rays, X-ray diffraction, Nitro compounds

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Molecular dynamics simulations of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin-based polymer-bonded explosives

Article Abstract:

The properties of the low-sensitivity explosive trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD)-based polymer-bonded explosives (PBXs) with four typical fluorine polymers are studied by using the molecular dynamics simulations. The results reveal that the addition of small amounts of fluorine polymers improves the mechanical properties of TNAD, whereas the detonation performances of the PBXs decrease.

Molecular dynamics, Fluorine compounds, Mechanical properties, Report

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