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The MD Simulation of Cocrystal of CL-20 with linear nitroamine materials
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  • Shutao Wang,
  • Y. P. Hao,
  • S. H. Ba,
  • Di Wang
Shutao Wang
Shenyang Ligong University

Corresponding Author:930644625@qq.com

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Y. P. Hao
Shenyang Ligong University
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S. H. Ba
Shenyang Ligong University
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Di Wang
China North Vehicle Research Institute
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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
10 Dec 2022Submitted to Engineering Reports
14 Dec 2022Assigned to Editor
14 Dec 2022Submission Checks Completed
14 Dec 2022Review(s) Completed, Editorial Evaluation Pending
16 Dec 2022Reviewer(s) Assigned
30 Jan 2023Editorial Decision: Revise Major