Computer simulation method for energetic material shock initiation

Abstract

The invention provides an efficient and relatively-high-precision quantum molecular dynamics model for initiation of an energetic material under the shock wave guide condition.The model adopts a direct dynamics simulation method, that is, a potential energy surface is not pre-constructed, energy of a system and force acting on nucleuses are calculated once being used.Acting force among atoms and electronic structure information are calculated by adopting a charge self-consistent density functional based tight-binding method (DFTB), and shock waves are described by selecting a multiscale approximation method.A stimulation result outputs the movement rule and physical state information such as the temperature, the size and the pressure of the atoms.According to the method, an early theoretical prediction and a scientific basis can be supplied to improvement of the energetic material and screen, design, optimization and the like of a novel energetic material.

Description

technical field [0001] The invention belongs to the fields of materials science and computer science, and in particular relates to a computer simulation algorithm for the detonation of energetic materials under impact conditions. Background technique [0002] As safety issues play an increasingly important role in contemporary energetic materials technology, there is increasing concern about the relative safety of solid explosives exposed to extreme environments, and the study of the phenomenon of shock-wave detonation of explosives is an important aspect of this. [0003] When the shock wave passes through the receptor explosive, the explosive undergoes compression and adiabatic heating, causing a chemical reaction, the explosive molecule decomposes, and releases chemical energy. At the same time, the wave changes from deceleration to acceleration, forming a high-speed detonation wave. The entire shock initiation process occurs within the time scale of picoseconds to nanose...

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Problems solved by technology

[0008] 2. Although the molecular structure and energy data obtained by density functional calculation based on tight-binding approximation can be compared with the results obtained by the abinitial method, it cannot handle the trajectory of atoms under extreme conditions

[0009] 3. Although multi-scale shock technology can deal with the trajectory of atoms under shock wave conditions, it cannot deal with the electronic structure of energetic material molecules, especially the breaking and formation of chemical bonds

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