Thermal conductivity tensor of β‐HMX as a function of pressure and temperature from equilibrium molecular dynamics simulations

Abstract

We apply the Green-Kubo (G-K) approach to obtain the thermal conductivity tensor of β-1, 3,5,3,5, as a function of pressure and temperature from equilibrium molecular dynamics (MD) simulations. Direct application of the G-K formula exhibits slow convergence of the integrated thermal conductivity values even for long (120 ns) accumulated simulation times. To partially mitigate this slow convergence, we apply a recently implemented numerical procedure that involves physically justified filtering of the MD-calculated G-K heat current and fitting the integrated time-