Molecular dynamics simulation of CL-20/1,4-DNI cocrystal PBXs
Xin-Yi Li1, Wen-Jun Li2, Jin-Qing Zhao3
1School of Mechanical and Electrical Engineering, North University of China, Taiyuan, 030051, China.
Journal of Molecular Modeling
|March 17, 2026
Summary
This study developed polymer-bonded explosives (PBXs) using CL-20/1,4-DNI cocrystal and various polymers. Polyethylene glycol (PEG) emerged as the optimal binder, enhancing stability and reducing sensitivity for safer high-energy materials.
Area of Science:
- Materials Science
- Chemical Engineering
- Computational Chemistry
Background:
- CL-20/1,4-DNI cocrystal is a high-energy explosive with high sensitivity.
- Developing safer explosives is crucial for advanced applications.
- Polymer-bonded explosives (PBXs) offer a route to mitigate sensitivity.
Purpose of the Study:
- To mitigate the sensitivity of CL-20/1,4-DNI cocrystal.
- To evaluate the impact of different polymer binders on PBX properties.
- To identify the optimal polymer binder for CL-20/1,4-DNI-based PBXs.
Main Methods:
- Constructed molecular models of CL-20/1,4-DNI cocrystal.
- Incorporated five polymers (BR, EVA, PEG, F2603, PVDF) onto crystal planes.
- Utilized molecular dynamics (MD) simulations with the COMPASS force field.
Main Results:
- CL-20/1,4-DNI/PEG composite showed the highest binding energy and shortest trigger bond length.
- PEG binder resulted in optimal stability, compatibility, and minimal sensitivity.
- CL-20/1,4-DNI/F2603 exhibited good initiation but low compatibility.
Conclusions:
- Polyethylene glycol (PEG) is the preferred binder for CL-20/1,4-DNI-derived PBXs.
- The CL-20/1,4-DNI/PEG composite offers an optimal balance of stability and performance.
- This research provides a pathway for developing safer, high-performance energetic materials.
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