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Multiscale design, interaction mechanism and performance of CL-20/Al energetic composites with embedded structure

机译：CL-20 / AL Energicic Composits的多尺度设计，交互机理和嵌入式结构的性能

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摘要

In order to design and prepare hexanitrohexaazaisowurtzitane/aluminum (CL-20/Al) composites, the contact state of CL-20 with aluminum particles under different mixed solvent contents were calculated with the method of dissipative particle dynamics (DPD). Then the modified attachment energy (AE) model was applied to predict the morphologies of CL-20 in ethyl acetate, hexane and ethyl acetate/hexane mixed solvents. Furthermore, the morphologies, the surface element distribution, the sensitivity and the energy performance of CL-20/Al composites prepared with the solvent/non-solvent method were characterized, and the interaction mechanism were also obtained. The results achieved show that phase separation phenomenon becomes obvious with the decrease of ethyl acetate/ n -hexane mixed solvent content. CL-20/aluminum particles will form the composites of aluminum particles embedded in CL-20 crystal when the solvent content is zero. The order of modified attachment energies for ethyl acetate/hexane mixed solvents on CL-20 faces is (011) > (110) > (101) ≈ (11?1) ≈ (10?1) > (002). Besides that, the crystalline morphology of CL-20 in acetate/hexane mixed solvents is spindle-shaped. There are many Al particles embedded in CL-20 crystals of CL-20/Al composites prepared by using solvent/non-solvent method. The calculated results agree well with the experimental results. In CL-20/Al composites, aluminum particles interact with CL-20 mainly through hydrogen bond and strong van der Waals force. The sensitivity of CL-20/Al composites decreased obviously compared with pure CL-20 and mechanical mixing composites. Besides, the CL-20/Al composites with embedded structure can increase the explosion reaction temperature to 791.2 K, which has obvious energy advantage compared with CL-20/Al physical mixture.
机译：为了设计和制备己酸己基己唑胺/铝（Cl-20 / Al）复合材料，用耗散粒子动力学（DPD）的方法计算不同混合溶剂含量下的Cl-20与铝颗粒的接触状态。然后应用改性的附着能量（AE）模型来预测乙酸乙酯，己烷和乙酸乙酯/己烷混合溶剂中Cl-20的形态。此外，表征了用溶剂/非溶剂方法制备的Cl-20 / Al复合材料的形态，表面元件分布，灵敏度和能量性能，并获得相互作用机理。实现的结果表明，相分离现象随着乙酸乙酯/正己烷混合溶剂含量的降低而变得明显。当溶剂含量为零时，Cl-20 /铝颗粒将形成嵌入Cl-20晶体中的铝颗粒的复合材料。 Cl-20面上乙酸乙酯/己烷混合溶剂的改性附着能量的顺序为（011）>（110）>（101）≈（11≤1）≈（10'1）>（002）。除此之外，乙酸盐/己烷混合溶剂中Cl-20的结晶形态是主轴状的。通过使用溶剂/非溶剂方法制备的Cl-20 / Al复合材料的Cl-20晶体中有许多Al颗粒。计算结果与实验结果很好。在Cl-20 / Al复合材料中，铝颗粒主要通过氢键和强van der WaaS力与Cl-20相互作用。与纯CL-20和机械混合复合材料相比，Cl-20 / Al复合材料的敏感性明显降低。此外，具有嵌入式结构的Cl-20 / Al复合材料可以将爆炸反应温度增加到791.2 k，与Cl-20 / Al物理混合物相比具有明显的能量优势。

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