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Theoretical Investigations on Fundamental Properties of All-Nitrogen Materials: Ⅰ. Prediction of Crystal Densities
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(1. State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi′an Modern Chemistry Research Institute, Xi′an 710065, China; 2. Shaanxi Normal University, Xi′an 710062, China)

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    Abstract:

    In order to predict the crystal density of all-nitrogen materials accurately, the 'specific' molecular force field of all-nitrogen materials was established based on the quantum chemistry calculation method. The crystal densities of twenty kinds of all-nitrogen molecules were calculated by predicting the crystal packing structure. Results show that the crystal densities for five kinds of all-nitrogen molecules with cage type including N4(Td), N6(D3h), N8(Oh), N10(D5h), and N12(D6h) are 1.81, 2.08, 2.47, 2.46 g·cm-3 and 2.57 g·cm-3, respectively. As the number of nitrogen atoms increases, the change in crystal densities of all-nitrogen molecules with cage type is different from the progressive trend in literatures, but at N8(Oh), there is a mutation, which reflects the specific force field parameters.

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刘英哲,来蔚鹏,尉涛,等.全氮材料基础性能理论研究:Ⅰ.晶体密度预测[J].含能材料,2017,25(2):100-105.
LIU Ying-zhe, LAI Wei-peng, YU Tao, et al. Theoretical Investigations on Fundamental Properties of All-Nitrogen Materials: Ⅰ. Prediction of Crystal Densities[J]. Chinese Journal of Energetic Materials,2017,25(2):100-105.

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History
  • Received:July 11,2016
  • Revised:September 01,2016
  • Adopted:October 08,2016
  • Online: February 27,2017
  • Published: February 27,2017