MONTE-CARLO CALCULATIONS OF THE HYDROSTATIC COMPRESSION OF HEXAHYDRO-1,3,5-TRINITRO-1,3,5-TRIAZINE AND A-OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE

Rigid molecule Monte Carlo simulations are used in a computational stu dy of the isothermal, hydrostatic compression of crystalline hexahydro -1,3,5-trinitro-1,3,5-triazine and a-octahydro-1,3,5,7-tetranitro-1,3, 5,7-tetrazocine for pressures in the range 0 Gpa less than or equal to p less than or equal to 7.5 Gpa. The purpose of the investigation is to assess the utility of simple intermolecular potential-energy functi ons, generally parameterized for ambient conditions of temperature and pressure, for studies of polyatomic molecular crystals under the extr emes of pressure that are important in accident scenarios involving hi gh explosives. The calculated results are found to be in good agreemen t with published x-ray diffraction data. (C) 1998 American Institute o f Physics.