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International Journal of Energetic Materials and Chemical Propulsion

ISSN Print: 2150-766X
ISSN Online: 2150-7678

International Journal of Energetic Materials and Chemical Propulsion

DOI: 10.1615/IntJEnergeticMaterialsChemProp.2015014109
pages 89-111

NOVEL APPROACH TO MAKE HUGONIOT PREDICTIONS: QUANTUM MECHANICS/MOLECULAR DYNAMICS CALCULATIONS

Mounir Jaidann
Defence Research and Development Canada, 2459 de la Bravoure Road, Quebec G3J1X5, Canada
Hakima Abou-Rachid
Defence Research and Development Canada, 2459 de la Bravoure Road, Quebec G3J1X5, Canada
Amal Bouamoul
Defence Research and Development Canada, 2459 de la Bravoure Road, Quebec G3J1X5, Canada
Josee Brisson
CERMA and CQMF, Departement de Chimie, Faculte des Sciences et de Genie, Universite Laval, 1045 Avenue de la Medecine, Quebec G1V 0A6, Canada

ABSTRACT

This paper proposes a novel approach to predict Hugoniot properties to characterize explosives materials. The originality and uniqueness of the approach consists in using together quantum mechanics, molecular dynamics calculations combined with known analytical methods. Indeed, four highly experimentally characterized energetic materials, cyclotrimethylenetrinitramine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN) and triaminotrinitrobenzene (TATB), were investigated using quantum mechanics calculations and analytical methods. Using the pressure p and the ratio of specific densities v/v0, the p-v Hugoniot diagrams were obtained. Detonation velocities D were determined and used to define the Raleigh line. For the four compounds, the ratio of specific heats γ, a value between 2 and 3, was obtained. The γ effect, in terms of sensitivity and importance, was demonstrated. At the Chapman−Jouguet (CJ) state, the parameters (shock, particle and detonation velocities, CJ pressure and density, ratio of specific heats, and Hugoniot diagrams) were predicted and all compared quite well with the published experimental data. Moreover, molecular dynamics simulations were carried out to obtain the compression p-v diagrams. Using the isothermal-isobaric ensemble (NPT), molecular dynamics simulations were conducted at various pressures ranging from 2 to 40 GPa with progressive increments of 2 GPa. The Rankine−Hugoniot jump conditions were considered, and the associated shock speed Us and particle velocity up for each pressure p and relative volumetric change v/v0 were calculated. The simulations showed that a linear behavior exists between Us and up for the four explosives investigated.