Revealing the thermal stability regulation mechanism of nitroaromatic CL-20 co-crystal materials: A neural network potential simulation

YF Zhang and HY Liu and MH Lv and HX Liu and YH Ma and FJ Shang and JY Liu and WZ Li, CHEMICAL PHYSICS LETTERS, 878, 142330 (2025).

DOI: 10.1016/j.cplett.2025.142330

A neural network potential (NNP) model based on CL-20 was developed to reveal the thermal stability regulation mechanism of nitroaromatic CL-20 cocrystals (CL-20/TNT and CL-20/DNB). The results show that this model has the accuracy of density functional theory (DFT) while improving the computational efficiency. TNT and DNB enhance the thermal stability of the cocrystal in two ways: (1) forming intermolecular hydrogen bonds with CL20 to stabilize the system; (2) capturing NO2 radicals that detached from CL-20 to hinder the decomposition process of CL-20. This finding has important significance for understanding cocrystal behaviors and future application development.

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