Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study

Abstract

Equilibrium molecular dynamics methods were used in conjunction with linear response theory and a recently published potential-energy surface [J. Phys. Chem. B 103, 3570 (1999)] to compute the liquid shear viscosity and self-diffusion coefficient of the high explosive HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) over the temperature domain 550–800 K. Predicted values of the shear viscosity range from 0.0055 Pa *s at the highest temperature studied up to 0.45 Pa *s for temperatures near the melting point. The results, which represent the first publication of the shear viscosity of HMX, are found to be described by an Arrhenius rate law over the entire temperature domain studied. The apparent activation energy for the shear viscosity is found to scale with the heat of vaporization in a fashion consistent with those for a wide variety of simple nonmetallic liquids. The self-diffusion coefficient, which requires significantly shorter trajectories than the shear viscosity for accurate calculation, also exhibits an Arrhenius temperature dependence over the simulated temperature domain. This has potentially important implications for predictions of the shear viscosity at temperatures near the melting point.