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Context <p>The CL-20/1,4-DNI cocrystal is a novel high explosive with exceptional energy density and detonation parameters. However, in comparison with insensitive explosives including TNT and TATB, it still retains a relatively high level of sensitivity. To mitigate the sensitivity of the CL-20/1,4-DNI cocrystal explosive, this study constructed a molecular model of the CL-20/1,4-DNI cocrystal, and then separately incorporated five distinct classes of polymers—butadiene rubber (BR), ethylene-vinyl acetate copolymer (EVA), polyethylene glycol (PEG), fluoropolymer (F2603), and polyvinylidene fluoride (PVDF)—onto its four most probable crystal planes, namely (1 0 1), (0 0 2), (0 1 1), and (1 1 0), a series of polymer-bonded explosives (PBXs) were thereby fabricated, and the influence of varying polymer matrices on the resulting materials—including their stability, trigger bond length, mechanical properties, and detonation performance—was systematically predicted and evaluated. Among the five developed PBX models, the CL-20/1,4-DNI/PEG composite attained the highest binding energy and the shortest trigger bond length. These outcomes demonstrate that the CL-20/1,4-DNI/PEG system possesses optimal stability, compatibility, and minimal sensitivity. Additionally, while the CL-20/1,4-DNI/F2603 composite exhibited superior detonation initiation capability, of note is that the compatibility of this particular formulation was relatively low. Consequently, the CL-20/1,4-DNI/PEG composite, which demonstrates an optimal stability-performance balance, emerges as the definitive choice, highlighting PEG as the preferred binder for CL-20/1,4-DNI-derived PBXs.</p> Methods <p>Utilizing the molecular dynamics (MD) framework implemented in Materials Studio, the relevant functions embedded in the Forcite module were employed for the calculations; the performance of CL-20/1,4-DNI-based PBXs was evaluated. The simulation parameters were configured to a time step of 1&#xa0;fs and a cumulative run time of 2&#xa0;ns. The isothermal-isobaric (NPT) ensemble was employed for the 2-ns MD simulations. The COMPASS force field was adopted, and the simulation temperature was fixed at 295 Kelvin (K).</p>

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Molecular dynamics simulation of CL-20/1,4-DNI cocrystal PBXs

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • Xin-yi Li,
  • Wen-jun Li,
  • Jin-qing Zhao,
  • Zeng-you Liang,
  • Shuai Yang,
  • Hao-sen Zhao,
  • Yu-tao Guo,
  • Ji-hang Du

摘要

Context

The CL-20/1,4-DNI cocrystal is a novel high explosive with exceptional energy density and detonation parameters. However, in comparison with insensitive explosives including TNT and TATB, it still retains a relatively high level of sensitivity. To mitigate the sensitivity of the CL-20/1,4-DNI cocrystal explosive, this study constructed a molecular model of the CL-20/1,4-DNI cocrystal, and then separately incorporated five distinct classes of polymers—butadiene rubber (BR), ethylene-vinyl acetate copolymer (EVA), polyethylene glycol (PEG), fluoropolymer (F2603), and polyvinylidene fluoride (PVDF)—onto its four most probable crystal planes, namely (1 0 1), (0 0 2), (0 1 1), and (1 1 0), a series of polymer-bonded explosives (PBXs) were thereby fabricated, and the influence of varying polymer matrices on the resulting materials—including their stability, trigger bond length, mechanical properties, and detonation performance—was systematically predicted and evaluated. Among the five developed PBX models, the CL-20/1,4-DNI/PEG composite attained the highest binding energy and the shortest trigger bond length. These outcomes demonstrate that the CL-20/1,4-DNI/PEG system possesses optimal stability, compatibility, and minimal sensitivity. Additionally, while the CL-20/1,4-DNI/F2603 composite exhibited superior detonation initiation capability, of note is that the compatibility of this particular formulation was relatively low. Consequently, the CL-20/1,4-DNI/PEG composite, which demonstrates an optimal stability-performance balance, emerges as the definitive choice, highlighting PEG as the preferred binder for CL-20/1,4-DNI-derived PBXs.

Methods

Utilizing the molecular dynamics (MD) framework implemented in Materials Studio, the relevant functions embedded in the Forcite module were employed for the calculations; the performance of CL-20/1,4-DNI-based PBXs was evaluated. The simulation parameters were configured to a time step of 1 fs and a cumulative run time of 2 ns. The isothermal-isobaric (NPT) ensemble was employed for the 2-ns MD simulations. The COMPASS force field was adopted, and the simulation temperature was fixed at 295 Kelvin (K).