Constructing Novel RDX with Hierarchical Structure via Dye-Assisted Solvent Induction and Interfacial Self-Assembly,Crystal Growth & Design

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Constructing Novel RDX with Hierarchical Structure via Dye-Assisted Solvent Induction and Interfacial Self-Assembly
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-06-11 , DOI: 10.1021/acs.cgd.9b01445
Menghua Zhang _{1,

2} , Wen Qian ₁ , Xu Zhao ₁ , Yingxin Tan ₂ , Yabei Xu ₂ , Yu Liu ₁ , Zhijian Yang ₁

Affiliation

Despite the promising energy liberation and extensive applications of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), an in-depth elucidation of hierarchical RDX has not been attained due to the lack of a facile synthesis on the nanoscale. Herein, a novel hexapod dendrites-like hierarchical RDX structure (H-RDX) has been synthesized though a facile neutral red (NR) dye-assisted hydrothermal reaction. The as-prepared H-RDX exhibits well-defined morphology and unique fractal nanoarchitecture with promoted energy liberation rate, thermal stability, and visibly reduced mechanical sensitivity. The formation mechanism of such a hierarchical structure could be illustrated through a molecular dynamic (MD) simulation, revealing an anisotropic intermolecular interaction between RDX crystal surfaces and NR molecules. Such organic small-molecule micro-/nanostructure crystals could provide reference to design and synthesize novel morphologies, especially for energetic materials to achieve interesting crystal structure and performances.

中文翻译：

通过染料辅助溶剂诱导和界面自组装构建具有层次结构的新型RDX

尽管六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）有望释放能量并得到广泛应用，但由于缺乏简便的合成方法，因此尚未获得对RDX的深入研究在纳米级。在这里，通过一种容易的中性红（NR）染料辅助的水热反应合成了一种新型的六足树突状树状RDX结构（H-RDX）。所制备的H-RDX具有明确的形态和独特的分形纳米结构，并具有提高的能量释放速率，热稳定性和明显降低的机械敏感性。可以通过分子动力学（MD）模拟来说明这种分层结构的形成机理，揭示了RDX晶体表面和NR分子之间的各向异性分子间相互作用。

更新日期：2020-08-05

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