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首页> 外文期刊>RSC Advances >Molecular dynamics simulations of a cyclotetramethylene tetra-nitramine/hydrazine 5,5 '-bitetrazole-1,1 '-diolate cocrystal
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Molecular dynamics simulations of a cyclotetramethylene tetra-nitramine/hydrazine 5,5 '-bitetrazole-1,1 '-diolate cocrystal

机译：环四亚甲基四硝基/肼的分子动力学模拟/肼5,5'-BITETRAZOLE-1,1' - 二醇酸酯烯丙烯酸酯

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摘要

An energetic ionic salt (EIS)-based cocrystal formation, cyclotetramethylene tetra-nitramine (HMX)/hydrazine 5,5 '-bitetrazole-1,1 '-diolate (HA center dot BTO), is predicted based on molecular dynamics simulations. HA center dot BTO is a newly-synthesized environmentally friendly energetic ionic salt with good detonation performance and low sensitivity. Calculated powder X-ray diffraction patterns and intermolecular interactions deduce the formation of the new cocrystal structure. Radial distribution function analysis suggests that hydrogen bonds and van der Waals (vdW) forces exist between the HMIDLINE HORIZONTAL ELLIPSISO pairs of HMX and HA center dot BTO, while the hydrogen bonds between the H of HA center dot BTO and the O of HMX play a prominent role. The cohesive energy density and mechanical properties are also analyzed. The cohesive energy density of the HMX/HA center dot BTO cocrystal is larger than that of the composite of HMX and HA center dot BTO, indicating an improvement in crystal stability by cocrystalization. Compared to both HMX and HA center dot BTO, HMX/HA center dot BTO has smaller Young modulus, bulk modulus and shear modulus values, but larger K/G values and a positive Cauchy pressure, suggesting decreased stiffness and improved ductibility. Moreover, the calculated formation energy is -405.79 kJ mol(-1) at 298 K, which implies that the proposed cocrystal structure is likely to be synthesized at ambient temperature. In summary, we have predicted an EIS-based cocrystal formation in which the safety and mechanical properties of HMX have been improved via cocrystalization with HA center dot BTO, and this provides deep insight into the formation mechanism of the EIS-based cocrystal.
机译：基于分子动力学模拟预测，基于分子动力学模拟预测能量离子盐（EIS）基团形成，环四亚甲基四硝基（HMX）/肼5,5,5'-Bitetrazole-1,1' - 二醇（HA中心点BTO）。 HA中心DOT BTO是一种新合成的环保能量离子盐，爆炸性良好，灵敏度低。计算的粉末X射线衍射图案和分子间相互作用推导出新的COCRYSTAL结构的形成。径向分布函数分析表明HMX和HA中心点BTO对HMIdLine水平椭圆形对的氢键和范德瓦尔斯（VDW）力，而HMX HMX HMX与HMX的o之间的氢键在一起突出的角色。还分析了粘性能量密度和机械性能。 HMX / HA中心点BTO COCrystal的粘性能量密度大于HMX和HA中心点BTO的复合材料的能量密度，表明通过COCRYSTALIZATION改善晶体稳定性。与HMX和HA中心点BTO相比，HMX / HA中心点BTO具有较小的幼小模量，散装模量和剪切模量值，但较大的K / G值和阳性CAUCHY压力，表明刚度降低和改善的延展性。此外，计算的形成能量为-405.79kJ摩尔（-1），其意味着所提出的茂密结构可能在环境温度下合成。总之，我们预测了基于EIS的基序列形成，其中HMX的安全性和机械性能通过与HA中心点BTO的聚酯化得到改善，这为EIS基COCrystal的形成机制提供了深入的洞察力。

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  • 来源
    《RSC Advances》 |2019年第34期|共7页
  • 作者

    Zhai Pengfei; Shi Chengying; Zhao Shengxiang; Mei Zongshu; Pan Yinguang;

  • 作者单位

    Xian High Tech Res Inst Xian 710025 Shaanxi Peoples R China;

    Xian High Tech Res Inst Xian 710025 Shaanxi Peoples R China;

    Xian Modern Chem Res Inst Xian 710065 Shaanxi Peoples R China;

    Xian High Tech Res Inst Xian 710025 Shaanxi Peoples R China;

    Xian High Tech Res Inst Xian 710025 Shaanxi Peoples R China;

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