Molecular Dynamics Studies of Crystalline 'Bicyclo-HMX' (cis-2,4,6,8-Tetranitro-1H,5H-2,4,6,8-tetraazabicyclo3.3.0octane)

摘要

The energetic crystal 'bicyclo-HMX'(cis-2,4,6,8-tetranitro-1H,5H-2,4,6,8-tetraazabicyclo[3.3.0]octane) has been studied by isothermal-isobaric (NPT) molecular dynamics (MD) simulations at atmospheric pressure in the temperature range of 5-400 K with the commercial software Accelrys Materials Studio (MS) 3.0.1. Average equilibrium lattice parameters and mechanical properties as functions of temperature were determined. Analysis of the linear expansion coefficients indicates the anisotropic behavior of the crystal.