Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method

Molecular dynamics study on the effect of metal ion doping on the performance of HMX

“…Therefore, the maximum bond length can more accurately reflect the sensitivity changes. Previous studies analyzing various energetic materials have also shown minimal changes in L prob and L ave bond lengths in the presence of defects, 38 which is consistent with the findings of this study, indicating the reliability and accuracy of the MD results.…”

“…This contradicts the statement in reference that defects lead to a decrease in cohesive energy of the explosive. 38 Therefore, to investigate the cause of this anomalous phenomenon, we performed cohesive energy analysis by removing the doped ions from the defect models in the molecular dynamics simulations. The results are shown in Table 4, where the cohesive energy decreases in the models with sodium and calcium ion doping, consistent with the literature.…”