Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products

We compute the Hugoniot curves of both neat triaminotrinitrobenzene (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 Appl. Math. Res. eXpress 2009, 2008, abn004 ) to Monte Carlo simulations. For neat TATB, we show that the potential proposed by Rai ( Rai J. Chem. Phys. 2008, 129, 194510 ) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning the detonation products, thermodynamic properties at chemical equilibrium are computed using a specific reaction ensemble Monte Carlo (RxMC) method ( Bourasseau Phys. Chem. Chem. Phys. 2011, 13, 7060 ), 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.