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 Mont...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (39), p.10729-10737
Main Authors: Bourasseau, Emeric, Maillet, Jean-Bernard, Desbiens, Nicolas, Stoltz, Gabriel
Format: Article
Language:English
Subjects:
A: Kinetics, Spectroscopy
Algorithms
Computational fluid dynamics
Computer simulation
Detonation
Fluid flow
Fluids
Hugoniot curves
Microscopy
Molecular Dynamics Simulation
Monte Carlo Method
Monte Carlo methods
TATB
Thermodynamics
Trinitrobenzenes - chemistry
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp2047739