Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures

Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C₆H₆O₁₂N₁₂) using a modified ReaxFF-log reactive force field. It is shown that the pressure–compression ratio curve for a single C₆H₆O₁₂N₁₂ crystal at constant temperature T = 300 K in pressure range P = 0.05–40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C₆H₆O₁₂N₁₂ crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C₆H₆O₁₂N₁₂ crystal are performed. Along with Hugoniot temperature–pressure curves, calculated shock-wave pressure–compression ratios for a single C₆H₆O₁₂N₁₂ crystal are obtained for a wide pressure range of P = 1–40 GPa. It is established that the percussive adiabat obtained for a single C₆H₆O₁₂N₁₂ crystal is in a good agreement with the experimental data. All calculations are performed using a LAMMPS molecular dynamics simulation software package that provides a ReaxFF-lg reactive force field to support the approach.