Thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from molecular dynamics simulations

The thermal conductivity of liquid octahydro-1,3,5,7-tetranitro-1,3,5,7-tet razocine (HMX) has been determined from imposed heat flux non-equilibrium m olecular dynamics (NEMD) simulations using a previously published quantum c hemistry-based atomistic potential. The thermal conductivity was determined in the temperature domain 550 less than or equal to T less than or equal t o 800 K, which corresponds approximately to the existence limits of the liq uid phase of HMX at atmospheric pressure. The NEMD predictions, which compr ise the first reported values for thermal conductivity of HMX liquid, were found to be consistent with measured values for crystalline HMX. The therma l conductivity of liquid HMX was found to exhibit a much weaker temperature dependence than the shear viscosity and self-diffusion coefficients. (C) 2 000 Elsevier Science B.V. All rights reserved.