Detonation initiation in a model of explosive: Comparative atomistic and hydrodynamics simulations

Hotspots from atomistic simulation to mesoscopic hydrodynamics modeling

“…Activation energy of dissociation for AB, A 2 (B 2 ) molecules are equal ones, which are used in MD simulation E [13]. Activation energies are additionally fitted with including of "penalties" for large deviation from AB model parameters similarly to [14]. Kinetic rates were calculated by using temperature interpolation observed in MD simulation.…”

“…Kinetic rates were calculated by using temperature interpolation observed in MD simulation. In [14], one-step kinetic scheme is obtained from a series of the isochoric chemical decomposition of AB model explosive. All samples in MD simulations were prepared with different initial pressures and densities.…”

“…The reaction time is defined in [14] as a moment of 20 percents of AB molecules decomposed after the sample was heated up. In other words, the reaction time is considered to be a function of initial temperature and density t react = t react (T 0 , ρ).…”

“…A Jones-Wilkins-Lee equation of state is parameterized by using the Hugoniots [13], the products adiabatic expansion and isochoric thermal decomposition observed in MD simulation. Arrhenius kinetic scheme is calibrated with an isochoric time of decomposition [14]. Symmetrical cylindrical geometry is replicated for SPH modeling.…”

“…FCC crystal is made of AB molecules. It has unit cell volume of 0.141 nm 3 corresponding the density ρ 0 = 1.3 g/cm 3 at P = 0 and T = 40 K. Kinetic schemes for AB model with different parametrization of one-step decomposition were developed in [14]. Here we introduce more detailed three-component kinetics for AB model energetic material.…”