Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs

Jian-Sen Mao; Bao-Guo Wang; Ya-Fang Chen; Jian-Bo Fu; Xing Tian; Bao-Yun Ye

doi:10.1007/s00894-023-05605-5

Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs

J Mol Model. 2023 Jun 3;29(7):199. doi: 10.1007/s00894-023-05605-5.

Authors

Jian-Sen Mao¹, Bao-Guo Wang², Ya-Fang Chen¹, Jian-Bo Fu³, Xing Tian¹, Bao-Yun Ye¹

Affiliations

¹ School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China.
² School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China. wangbaoguo1970@outlook.com.
³ School of Mechatronical Engineering, Beijing Institute of Technology, Beijing, 100081, China.

PMID: 37269375
DOI: 10.1007/s00894-023-05605-5

Abstract

Context: CL-20/DNDAP cocrystal is a promising new type of explosive with exceptional energy density and detonation parameters. However, compared to TATB, FOX-7 and other insensitive explosives, it still has higher sensitivity. In order to decrease the sensitivity of CL20/DNDAP cocrystal explosive, in this article, a CL20/DNDAP cocrystal model was established, and six different types of polymers, including butadiene rubber (BR), ethylene-vinyl acetate copolymer (EVA), polyethylene glycol (PEG), hydroxyl-terminated polybutadiene (HTPB), fluoropolymer (F₂₆₀₃), and polyvinylidene difluoride (PVDF), were added to the three cleaved surfaces of (1 0 0), (0 1 0) and (0 0 1) to obtain polymer-bonded explosives (PBXs). Predict the effects of different polymers on the stability, trigger bond length, mechanical properties, and detonation performance of PBXs. Among the six PBX models, CL-20/DNDAP/PEG model exhibited the highest binding energy and the lowest trigger bond length, indicating that CL-20/DNDAP/PEG model had the best stability, compatibility, and the least sensitivity. Furthermore, although the CL-20/DNDAP/F₂₆₀₃ model demonstrated superior detonation capabilities, it should be noted that this model displayed low levels of compatibility. Overall, CL-20/DNDAP/PEG model exhibited the superior comprehensive properties, thereby demonstrating that PEG is a more suitable binder option for PBXs based on the CL20/DNDAP cocrystal.

Methods: The properties of CL-20/DNDAP cocrystal-based PBXs were predicted by molecular dynamics (MD) method under Materials Studio software. The MD simulation time step was set at 1fs and the total MD simulation time was 2ns. The Isothermal-isobaric (NPT) ensemble was used for the 2ns of MD simulation. The COMPASS force field was used, and the temperature was set at 295K.

Keywords: Binding energy; CL-20/DNDAP cocrystal explosive; Mechanical properties; Molecular dynamics (MD) simulation; Polymer-bonded explosives (PBXs); Trigger bond length.