Novel Approach to Make Hugoniot Predictions – Quantum Mechanics/Molecular Dynamics Calculations


  1. Jaidann, M.
  2. Abou-Rachid, H.
  3. Bouamoul, A.
  4. Brisson, J.
Corporate Authors
Defence Research and Development Canada, Valcartier Research Centre, Quebec QC (CAN);Laval Univ, Quebec Que (CAN) Faculte des Sciences et de Genie
This paper proposes a novel approach to predict Hugoniot properties to characterise 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 well experimentally characterised energetic materials, cyclotrimethylenetrinitramine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN) and triamino-trinitrobenzene (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 ƒ× , a value between 2 and 3, was obtained. The ƒ× 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 GPa to 40 GPa with progressive increments of 2 GPa. The Rankine¡VHugoniot jump conditi
Hugoniot;Chapman-Jouguet;quantum mechanics;energetic materials;molecular dynamics;Politzer
Report Number
DRDC-RDDC-2016-P015 — External Literature
Date of publication
17 Mar 2016
Number of Pages
Electronic Document(PDF)

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