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We compute the Hugoniot curves of both neat TATB and its detonation productsmixture using atomistic simulation tools. To compute the Hugoniot states, weadapted our "Sampling Constraints in Average" (SCA) method (Maillet et al.,Applied Math. Research eXpress 2008, 2009) to Monte-Carlo simulations. For neatTATB, 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 requiressome optimization of its parameters. Concerning detonation products,thermodynamic properties at chemical equilibrium are computed using a specificRxMC method (Bourasseau et al., Phys. Chem. Chem. Phys. 13, 2011) taking intoaccount the presence of carbon clusters in the fluid mixture. We show that thisexplicit description of the solid phase immersed in the fluid phase modifiesthe chemical equilibrium.

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