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铵离子对3,7-二硝基-1,3,5,7-四氮杂双环[3.3.1]壬烷(DPT)硝解反应影响(英)
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作者单位:

(1. 西安近代化学研究所, 陕西 西安 710065; 2.北京理工大学化工与环境学院应用化学系, 北京 100081)

作者简介:

HUANG Xiao-chuan(1987-), male, assistant engineer, majoring in synthesis and property of energetic material. e-mail:hxch204@163.com Corresponding Author: GE Zhong-xue (1966-), male, professor, majoring in synthesis and property of energetic material. e-mail: gzx204@yahoo.com

通讯作者:

GE Zhong-xue (1966-), male, professor, majoring in synthesis and property of energetic material. e-mail: gzx204@yahoo.com

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Influence of Ammonium Ion on Nitrolysis of 3,7-Dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT)
Author:
Affiliation:

(1. Xi′an Modern Chemistry Research Institute, Xi′an, 710065,China; 2. Department of Applied Chemistry, School of Chemical Engineering & Environment, Beijing Institute of Technology, Beijing 100081,China)

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    摘要:

    基于3, 7-二硝基-1, 3, 5, 7-四氮杂双环[3.3.1]壬烷(DPT)在HNO3-NH4NO3及HNO3中两种硝解机理,分别通过实验和理论计算方法对NH4+ 在DPT硝解反应中的作用进行了研究。将三种不同的铵盐(NH4)2HPO4,(NH4)2SO4和CH3COONH4添加到硝解体系中,考察了NH4+ 对HMX产率的影响。结果表明,与NH4NO3的作用相似,以上三种铵盐可提高HMX产率,提高率分别为41.5%、37.4%和20.7%。在不同的HNO3-铵盐体系中,当NH4+ 与DPT的摩尔比接近10时,HMX的产率均达到最大值,分别为56.3%、52.2%和35.5%。对比了HNO3-铵盐和HNO3-硝酸盐体系中DPT硝解反应的结果,发现NH4+ 对HMX产率的提高起主导作用。采用密度泛函理论(DFT)对NH4+ 在DPT硝解反应过程中的作用机理进行了理论解释,得出HNO3/NH4+ 体系中DPT硝解反应的活化能为133.95 kJ·mol-1,低于HNO3体系中的376.73 kJ·mol-1

    Abstract:

    Based on the two mechanisms of 3, 7-dinitro-1, 3, 5, 7-tetraazabicyclo[3,3,1] nonane (DPT) nitrolysis via HNO3-NH4NO3 or HNO3, the effects of NH4+ in nitrolysis of DPT were studied by experiment and theoretical calculation. The effect of NH4+ on the yield of HMX was studied with adding the ammonium salts including (NH4)2HPO4, (NH4)2SO4 and CH3COONH4 to nitrate solution system. Results show that the above-mentioned ammonium salts can improve the yield of HMX to 41.5%, 37.4% and 20.7%, respectively. Their function is similar to NH4NO3. In different nitric acid-ammonium salt systems, when the molar ratio of NH4+ and DPT is close to 10, the yield of HMX reaches a maximum value of 56.3%, 52.2% and 35.5%, respectively. Results of the nitrolysis of DPT in nitric acid-ammonium salt systems and nitric acid-nitrate system are compared, finding that NH4+ plays a dominant role in improving the yield of HMX. The reaction mechanism of NH4+ in the nitrolysis process of DPT is theoretically explained by the density functional theory (DFT), deriving that the activation energy of DPT nitrolysis in HNO3/NH4+ is 133.95 kJ·mol-1, lower than 376.73 kJ·mol-1 in HNO3.

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黄晓川,尉涛,邱少君,等.铵离子对3,7-二硝基-1,3,5,7-四氮杂双环[3.3.1]壬烷(DPT)硝解反应影响(英)[J].含能材料, 2015, 23(11):1151-1154. DOI:10.11943/j. issn.1006-9941.2015.11.022.
HUANG Xiao-chuan, YU Tao, QIU Shao-jun, et al. Influence of Ammonium Ion on Nitrolysis of 3,7-Dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT)[J]. Chinese Journal of Energetic Materials, 2015, 23(11):1151-1154. DOI:10.11943/j. issn.1006-9941.2015.11.022.

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  • 收稿日期: 2014-10-29
  • 最后修改日期: 2015-03-06
  • 录用日期: 2015-03-20
  • 在线发布日期: 2015-10-19
  • 出版日期: 2015-10-28