PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach

XY Huo and LL Song and YJ Xie and L Zhang and ML Yang, CHEMICAL PHYSICS, 549, 111265 (2021).

DOI: 10.1016/j.chemphys.2021.111265

Numerical simulations on the performances of warheads require an immediate estimation on the equation of state (EOS) of explosive products. Molecular dynamics simulations are carried out in this work to predict the PVT relation for the main products of explosive reactions of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). A strategy of isolating the effect of density, temperature and composition change for predicting the PVT relation of the mixtures is proposed based on the computed results. The proposed equation makes good predictions on the pressure of TATB products of 1.60-2.20 g/cm3 in density, 2000-4000 K in temperature and +/- 10% in composition change. Moreover, its predictions match well with the commonly used Becker-Kistiakowsky-Wilson (BKW) equation, which was developed in an experiment-theory combined approach. Our study suggests a feasible and efficient approach for the EOS establishment of energetic materials.

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