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In this article, the CL-20, TNT, HMX, CL-20/TNT, CL-20/HMX and different CL-20/TNT/HMX cocrystal models were established. Molecular dynamics method was selected to optimize the structures, predict the stability, sensitivity, energetic performance, and mechanical properties of cocrystal models. The binding energy, trigger bond length, trigger bond energy, cohesive energy density, detonation parameters,...
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