MOLECULAR DYNAMICS SIMULATIONS OF HMX CRYSTAL POLYMORPHS USING A FLEXIBLE MOLECULE FORCE FIELD

Abstract. Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B 103 (1999) 3570] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The predictions for b-, a-, and d-HMX showed good agreement with the available experimental data