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Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products

Abstract : We compute the Hugoniot curves of both neat TATB and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our "Sampling Constraints in Average" (SCA) method (Maillet et al., Applied Math. Research eXpress 2008, 2009) to Monte-Carlo simulations. For neat TATB, we show that the potential proposed by Rai (Rai et al., J. Chem. Phys. 129, 2008) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning detonation products, thermodynamic properties at chemical equilibrium are computed using a specific RxMC method (Bourasseau et al., Phys. Chem. Chem. Phys. 13, 2011) taking into account the presence of carbon clusters in the fluid mixture. We show that this explicit description of the solid phase immersed in the fluid phase modifies the chemical equilibrium.
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Contributor : Gabriel Stoltz Connect in order to contact the contributor
Submitted on : Tuesday, May 24, 2011 - 7:35:15 AM
Last modification on : Thursday, February 3, 2022 - 11:18:48 AM

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Emeric Bourasseau, Jean-Bernard Maillet, Nicolas Desbiens, Gabriel Stoltz. Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products. Journal of Physical Chemistry A, American Chemical Society, 2011, 115 (39), pp.10729-10737. ⟨10.1021/jp2047739⟩. ⟨hal-00595191⟩



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