Predicted average thermal conductivity κ ̅ of the β-HMX high explosive (HE) crystal as a function of temperature (T) and pressure (P), based on results from RNEMD simulations. The P-T interval covers approximately the stability range of the polymorph.

Heat Transport in High Explosive Crystals

Thermal transport is an essential part of mesoscale simulations of high explosives (HE). Heat localization leads to the creation of "hot spots" where chemical reactions initiate, which ultimately leads to phenomena such as deflagration or detonation. The local temperature of the system depends on how the energy is dissipated in the material, and heat conduction limits the maximum temperature of hotspots and has a major impact on the speed of deflagration fronts. The accurate description of heat transport and its dependence on temperature, pressure, and crystallographic orientation is therefore crucial to obtain reliable model predictions. 

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