Monte Carlo calculations of the hydrostatic compression of hexahydro-1,3,5-trinitro-1,3,5-triazine and β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

Rigid molecule Monte Carlo simulations are used in a computational study of the isothermal, hydrostatic compression of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine and β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine for pressures in the range 0 GPa ⩽p⩽ 7.5 GPa. The purpose of the investigation is to assess the utility of simple intermolecular potential-energy functions, generally parameterized for ambient conditions of temperature and pressure, for studies of polyatomic molecular crystals under the extremes of pressure that are important in accident scenarios involving high explosives. The calculated results are found to be in good agreement with published x-ray diffraction data.