Molecular dynamics simulations of the decomposition and U_s-U_p relationship of RDX molecular crystal subjected to high velocity impact

P Pahari and ADP Rao and M Warrier, JOURNAL OF MOLECULAR MODELING, 29, 50 (2023).

DOI: 10.1007/s00894-022-05421-3

1D shock wave propagation in RDX crystal is simulated using molecular dynamics (MD) with the ReaxFF potential, a forcefield that can simulate chemical reactions in C, H, N, O systems. High velocity impact simulations in RDX molecular crystal along the X, Y and Z axes have been carried out to (i) obtain the relation between the shock velocity (U-s) versus the particle velocity (U-p) and (ii) to study the decomposition products of RDX under shock conditions. The U-s-U-p shows a reasonable match with experiments. It is seen that crystal RDX decomposes only at impact velocities greater than 2.0 km/s and the decomposition products observed favours two of the three different decomposition pathways that have been proposed earlier for RDX.

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