Complete equations of state for PETN and its products from atomistic simulations

Abstract

Complete equations of state for PETN and the products of its thermal decomposition are obtained using DFT and ReaxFF simulations.

Predictive model of explosive detonation parameters from an equation of state based on detonation velocity

“…The search for new substances and compositions for highperformance explosives has motivated the development of several models to predict the velocity (D) and pressure (P) of explosive detonations. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] Some models use equations derived from the ideal detonation theory (IDT) to formulate thermochemical equations of state (EoS) that determine the composition and thermodynamics of detonation products, e.g., the Becker-Kistiakowsky-Wilson (BKW) 2 and the Jacobs-Cowperthwaite-Zwisler-3 (JCZ3) 6 EoS. The fact that these EoS depend on parameters whose values are calibrated from experimental data has led to several reparametrizations of the same EoS, e.g., BKW-C, 5 BKW-S, 9 BKW-RR, 13 JCZS, 9 and JCZ3-J.…”

“…The search for new substances and compositions for high-performance explosives has motivated the development of several models to predict the velocity ( D ) and pressure ( P ) of explosive detonations. 1–17…”