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Molecular dynamics (MD) method was performed to study the effects of molar ratios on the structures and properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosives. The NNO2 trigger bond and surface electrostatic potentials were studied by the B3LYP method. Detonation properties of 1:1 HMX/MDNI cocrystal were calculated. The results...
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