Dezhou Guo

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To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive force field. We compared the thermal decomposition of the TNT/CL-20 cocrystal with that of pure crystals of TNT and CL-20 and with a(More)
To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials into a TNT/CL-20 cocrystal might affect the sensitivity, we carried out the compressive−shear reactive molecular dynamics (CS-RMD) simulations. Comparing with the pure crystal of CL-20, we find that the cocrystal is much less sensitive. We find that the(More)
The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale(More)
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