Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine: Quantum Chemistry Calculation and Molecular Dynamics Simulation

Abstract

Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at 303–383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don't change. The coefficient of thermal expansion (CTE) values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates (100%–105%) along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal's thermal expansion, the determinate molecular packing style, is elucidated.