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首页> 外文期刊>Computational & theoretical chemistry >Theoretical insight into the effect of solvent polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-toluene(TNT) cocrystal explosive
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Theoretical insight into the effect of solvent polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-toluene(TNT) cocrystal explosive

机译：理论洞察溶剂极性对2,4,6,8,10,12-己基甲基己唑（CL-20）/ 2,4,6-三腈（TNT）COCRYSTAL爆炸物（TNT）COCRYSTAL（TNT）COCRYSTAL爆炸物效果的理论见解

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摘要

Molecular dynamics simulations were employed to study the effect of solvents of varying polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-tolue ne(TNT) cocrystal explosive. Six solvents, i.e. n-heptane, toluene, ethanol, acetonitrile, methanol and dimethyl sulfoxide with a wide range of polarity were used. The cocrystal morphology was predicted by Growth Morphology Model. The surface conformation and polarity were used to estimate the molecular parking of cocrystal surface. The interaction energies and binding energies were used to determine the influence of solvent properties (i.e. polarity, permittivity, molecule weight and vapor pressure) on the formation and morphology. The results indicate that the predicted morphology of CL-20/TNT cocrystal is dominated by the (0 0 2), (1 1 1), (0 2 0) and (0 2 1) in vacuum. CL-20/TNT cocrystal is easier to form in moderately polar solvents, that is, ethanol and acetonitrile. CL-20 molecules are more inclined to interact with TNT in (1 1 1) and (0 21) CL-20/TNT-solvent interfaces than in (0 0 2) and (0 2 0) interfaces. The predicted cocrystal morphology is in good agreement with the experimental morphology in ethonal solution. In addition, radial distribution function (RDF) analyses further proved the existence of interactions between the cocrystal faces and solvents. (C) 2018 Elsevier B.V. All rights reserved.
机译：使用分子动力学模拟来研究不同极性的溶剂对2,4,6,8,2,4,4,8,10,12-己基己唑脲（CL-20）/ 2,4,6-三硝基 - 甲状腺NO（ TNT）COCRYSTAL爆炸性。使用六种溶剂，即N-庚烷，甲苯，乙醇，乙腈，甲醇和二甲基亚甲醚，具有各种极性。通过生长形态模型预测了Cocrystal形态。表面构象和极性用于估计COCRYSTAL表面的分子静止。相互作用能量和结合能量用于确定溶剂性能的影响（即极性，介电常数，分子重量和蒸气压）对形成和形态。结果表明，Cl-20 / TNT晶体的预测形态由（0 0 2），（111），（02 0）和（0 2 1）在真空中支配。 C1-20 / TNT COCRYSTAL在适度的极性溶剂中更容易形成，即乙醇和乙腈。 Cl-20分子更倾向于与（111）和（021）Cl-20 / TNT-溶剂界面的TNT相互作用，而不是（0 0 2）和（0 2 0）界面。预测的CoCrystal形态与替代溶液中的实验形态吻合良好。此外，径向分布函数（RDF）分析进一步证明了COCRYSTAL面部和溶剂之间的相互作用。 （c）2018 Elsevier B.v.保留所有权利。

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  • 来源
    《Computational & theoretical chemistry》 |2018年第2018期|共9页
  • 作者

    Wu Chun-lei; Zhang Shu-hai; Gou Rui-jun; Ren Fu-de; Han Gang; Zhu Shuang-fei;

  • 作者单位

    North Univ China Sch Environm &

    Safety Engn Taiyuan 030051 Shanxi Peoples R China;

    North Univ China Sch Environm &

    Safety Engn Taiyuan 030051 Shanxi Peoples R China;

    North Univ China Sch Environm &

    Safety Engn Taiyuan 030051 Shanxi Peoples R China;

    North Univ China Sch Environm &

    Safety Engn Taiyuan 030051 Shanxi Peoples R China;

    North Univ China Sch Environm &

    Safety Engn Taiyuan 030051 Shanxi Peoples R China;

    North Univ China Sch Environm &

    Safety Engn Taiyuan 030051 Shanxi Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

    Cocrystal; Molecular dynamics; Polarity; Solvent effect;

    机译：Cocrystal;分子动力学;极性;溶剂效应;

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