Molecular Dynamics Simulation of Combustion Front Propagation in a PETN Single Crystal
O. V. Sergeev, A. V. Yanilkin
Dukhov All-Russian Research Institute of Automatics
Moscow, 127055 Russia
Keywords: molecular dynamics, PETN, hot spot, ReaxFF, burning rate
Abstract
The propagation velocity of the combustion front in PETN was calculated. The kinetics of the chemical reactions occurring during propagation of combustion and dependences of the burning rate on the direction in the crystal and external pressure are discussed. The pressure dependence is linear in the pressure range of up to 30 GPa. The results are compared with experimental data and ab initio calculations.
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