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Density Functional Theory Study on the Influence of Electric Field on Hydroxylamine Nitrate
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(1. Department of Ammunition Engineering, Ordnance Engineering College, Shijiazhuang 050003, China; 2. Military Key Laboratory for Ammunition Support and Safety Evaluation, Ordnance Engineering College, Shijiazhuang 050003, China; 3. School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China)

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    Abstract:

    To study the influence of the electric field produced in the electric ignition process of hydroxylamine nitrate base propellant on the propellant, the geometric configuration of hydroxylamine nitrate was optimized by the B3LYP/6-311++G (d, p) method. The nature of the hydrogen bonding interaction was revealed by the analysis of the natural bond orbital. The theoretical study of H atom transfer in the process of configuration formation was performed. Under the external electric fields ranging from -0.005 a.u. to 0.005 a.u., the configurations of transition states and activation barrier of H atom transfer were calculated. The change in bond length, binding energy and bond level distribution of hydrogen bonding interaction with the electric field were calculated Results show that with the enhancement of positive electric field, the activation barrier of H atom transfer decreases gradually, it is conducive to the formation of the hydroxylamine nitrate configuration. The bond length of hydrogen bonding interaction of hydroxylamine nitrate shortens, the strength of the bond enhances. The binding energy of hydroxylamine nitrate increases, the stability of hydroxylamine nitrate enhances. The electric field effect in the ignition process has a negative impact on the polarization or ionization of hydroxylamine nitrate, which is not conducive to the ignition of the propellant.

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刘建国,张倩,安振涛,等.电场效应对硝酸羟胺离子间相互作用影响的密度泛函研究[J].含能材料,2016,24(7):632-638.
LIU Jian-guo, ZHANG Qian, AN Zhen-tao, et al. Density Functional Theory Study on the Influence of Electric Field on Hydroxylamine Nitrate[J]. Chinese Journal of Energetic Materials,2016,24(7):632-638.

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History
  • Received:October 18,2015
  • Revised:December 10,2015
  • Adopted:January 07,2016
  • Online: June 28,2016
  • Published: July 19,2016