Theoretical Studies of Energy Transfer Rates of Secondary Explosives
- 29 August 2006
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 110 (37), 18515-18520
- https://doi.org/10.1021/jp062815l
Abstract
Understanding the mechanism of shock-induced chemical reaction in secondary explosives is necessary to pursue the development and the safe use of new explosives having high performance and low sensitivity. In an effort to understand the mechanism, the energy transfer rates of such secondary explosives as PETN(I), PETN(II), δ-HMX, α-HMX, β-HMX, RDX, ANTA, DMN, and NM have been evaluated based on the formula derived by Fried and Ruggiero [Fried, L. E.; Ruggiero, A. J. J. Phys. Chem.1994, 98, 9786]. The energy transfer rates were determined in terms of the density of vibrational states and the unharmonic vibron-phonon coupling term, which were calculated by using a flexible potential containing both intra- and intermolecular terms. For the secondary explosives, a good correlation was found between the energy transfer rates and the impact sensitivity. The energy transfer rates are several times faster for the explosives with higher sensitivity such as PETN, HMX, and RDX than those with lower sensitivity such as ANTA, DMN, and NM. The calculations presented suggest the energy transfer rate in secondary explosive crystals is a significant factor in their sensitivity and introduction of double bond, or hydrogen bonds, or caged structure into secondary explosives is expected to decrease the sensitivity.Keywords
This publication has 29 references indexed in Scilit:
- Anharmonic Vibrational Properties of Explosives from Temperature-Dependent RamanThe Journal of Physical Chemistry A, 2005
- A review of energetic materials synthesisThermochimica Acta, 2001
- Recent trends in high-energy materialsProgress in Energy and Combustion Science, 1998
- Spectroscopic Determination of Impact Sensitivities of ExplosivesThe Journal of Physical Chemistry B, 1997
- Vibron dynamics in naphthalene crystalThe Journal of Chemical Physics, 1994
- Molecular dynamics simulations of ring inversion in RDXThe Journal of Chemical Physics, 1993
- Chemical reaction initiation and hot-spot formation in shocked energetic molecular materialsThe Journal of Physical Chemistry, 1993
- Shocked molecular solids: Vibrational up pumping, defect hot spot formation, and the onset of chemistryThe Journal of Chemical Physics, 1990
- 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,903,11]dodecaneHETEROCYCLES, 1990
- The isothermal linear and volume compression of pentaerythritol tetranitrate (PETN) to 10 GPa (100 kbar) and the calculated shock compressionThe Journal of Chemical Physics, 1975