title: Microscopic calculations of Hugoniot curves of neat triaminotrinitrobenzene (TATB) and of its detonation products.
abstract: 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 et al. Appl. Math. Res. eXpress 2009, 2008, abn004) to Monte Carlo simulations. For neat TATB, we show that the potential proposed by Rai (Rai et al. 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 et al. 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.
authors.affiliation: Commissariat à l'Energie Atomique, DAM, DIF, F-91297 Arpajon, France. emeric.bourasseau@cea.fr
authors.forename: Emeric
authors.initials: E
authors.lastname: Bourasseau
authors.forename: Jean-Bernard
authors.initials: JB
authors.lastname: Maillet
authors.forename: Nicolas
authors.initials: N
authors.lastname: Desbiens
authors.forename: Gabriel
authors.initials: G
authors.lastname: Stoltz
mesh_terms: D000465:Algorithms; D008853:Microscopy; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D013816:Thermodynamics; D014301:Trinitrobenzenes / Q000737:chemistry*
chemical_list: D014301:Trinitrobenzenes; C512607:1,3,5-triamino-2,4,6-trinitrobenzene