Abstract
The existing cocrystal preparation of CL-20 is difficult to form
large-scale production. And new ligands and processes are needed to
change the current situation. Molecular dynamics simulation was
performed on CL-20/DNDA7(3.5-dinitro-3.5-diazaheptane) and CL-20/HMX
cells. Radial function analysis, Hirshfeld surface comparison analysis,
and growth simulation analysis were performed on the simulation results.
The results show that: Decreasing the temperature is beneficial to
increase the strength of the hydrogen bond of CL-20/DNDA7 cocrystal,
especially at 203K; The maximum initiation N-N bond length is smaller
than that of CL-20 crystal and CL-20/HMX cocrystal; The hydrogen bond
interaction of CL-20/HMX cocrystal is lower than that of CL-20/DNDA5 and
CL-20/DNDA7 cocrystal. Decreasing the temperature is beneficial to
cocrystal formation. The sensitivity of CL-20/DNDA7 is lower than that
of CL-20 and CL-20/HMX cocrystal. CL-20 is more likely to form hydrogen
bonds with linear nitroamine explosives than CL-20/HMX. Keywords:
cocrystal; Molecular dynamics simulation; hydrogen bond interaction;
sensitivity