  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.
