CHINESE JOURNAL OF ENERGETIC MATERIALS
+高级检索
二硝酰胺铵热分解机理的理论研究进展
作者:
作者单位:

(陕西理工学院化学与环境科学学院, 理论与计算化学研究所, 陕西 汉中 723001)

作者简介:

王志银(1962-),男、博士/教授,主要从事计算化学、计算材料学研究。e-mail: wangzy@snut.edu.cn

通讯作者:

基金项目:


Review on Theoretical Investigations of the Thermal Decomposition of Ammonium Dinitramide
Author:
Affiliation:

(Institute of Theoretical and Computational Chemistry, School of Chemical and Environmental Sciences, Shaanxi University of Technology, Hanzhong 723001, China)

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
    摘要:

    介绍了二硝酰胺铵(ADN)热分解反应的基本性质。总结了ADN分解反应的理论研究结果。分析了溶剂对DN-模型中ADN分解行为的影响, 比较了二硝酰胺酸(HDN)、二硝酰胺酸二聚体(HDN2)及其二硝酰胺铵二聚体(ADN2)簇模型中不同质子转移异构体分解的优势路径, 以及分子内和分子间双质子转移过程对不同异构体的形成和分解反应的影响。讨论了微量水在(H2O)n…NH4+[ON(O)NNO2]-(n =1, 2, 3)和ADN2簇模型中对ADN反常分解行为的原因。不同理论模型在一定程度上揭示了ADN分解反应的本质, 在较大ADNn簇中获得的动力学参数与实验结果吻合更好。研究认为, 对ADN体系分解产生的各中间体之间的交叉反应以及将QM-MM方法用于较大ADNn簇和溶剂化模型的研究, 对理解ADN复杂分解反应以及获得其应用过程所涉及的相关热力学和动力学参数具有重要作用。

    Abstract:

    Basic properties of the thermal decomposition reaction of ammonium dinitramide (ADN) were introduced. Theoretical investigation results of ADN decomposition reactions were summarized. The effect of solvent on the decomposition behavior of AND in the DN- model was analyzed. The advantage of path for decomposition of different proton transfer isomers in dinitramide acid (HDN), HDN2 and ADN2 cluster model and the effects of the double proton transfer process of the intramolecular and intermolecular on the formation and decomposition reaction of different isomers were compared. The reason of trace water in (H2O)n…NH4+[ON(O)NNO2]-(n=1, 2, 3)and ADN2 cluster model on the abnormal decomposition behavior of ADN was discussed. Different theoretical model reveals the essence of the decomposition reaction of ADN to a certain extent, the kinetic parameters obtained in the larger ADNn clusters agree with the experimental results well. Study shows that the introduction of the QM-MM method, which is suitable for the larger ADNn clusters and solvation model in the liquid phase and gas phase, will play an important role to obtain the relevant thermodynamic and kinetic parameters of ADN involved in the application process.

    参考文献
    相似文献
    引证文献
文章指标
  • PDF下载次数:
  • HTML阅读次数:
  • 摘要点击次数:
  • 引用次数:
引用本文

王志银,许琼,张田雷,等.二硝酰胺铵热分解机理的理论研究进展[J].含能材料, 2015, 23(9):831-841. DOI:10.11943/j. issn.1006-9941.2015.09.002.
WANG Zhi-yin, XU Qiong, ZHANG Tian-lei, et al. Review on Theoretical Investigations of the Thermal Decomposition of Ammonium Dinitramide[J]. Chinese Journal of Energetic Materials, 2015, 23(9):831-841. DOI:10.11943/j. issn.1006-9941.2015.09.002.

复制
历史
  • 收稿日期: 2015-02-03
  • 最后修改日期: 2015-03-13
  • 录用日期: 2015-03-23
  • 在线发布日期: 2015-07-21
  • 出版日期: 2015-08-28