Prediction of Crystal Morphology of FOX-7 in H2O/DMF Solvents

被引：0
|
作者：
Liu N. [1 ,2 ,3 ]
Zhou C. [1 ]
Wu Z.-K. [1 ]
Shu Y.-J. [1 ,2 ]
Wang B.-Z. [1 ,2 ]
Zhao Q.-L. [3 ]
Wang W.-L. [3 ]
机构：
[1] Xi'an Modern Chemistry Research Institute, Xi'an
[2] tate Key Laboratory of Fluorine & Nitrogen Chemical, Xi'an
[3] School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an
来源：
Hanneng Cailiao/Chinese Journal of Energetic Materials | 2018年 / 26卷 / 06期
关键词：
1,1-diamino-2,2-dinitroethene(FOX-7); Crystal morphology; molecular dynamics simulations; Modified attachment energy; Solvent;
D O I：
10.11943/j.issn.1006-9941.2018.06.002
中图分类号：
学科分类号：
摘要：
To accurately understand the effect of solvent and temperature on crystal morphology of energetic materials, molecular dynamics simulations were employed to investigate the crystal morphologies of 1,1-diamino-2,2-dinitroethene (FOX-7) under H2O/dimethylacetamide (DMF) condition. By calculating the interaction energies of solvent and crystal surfaces, the attachment energies in vacuum were modified and the crystal shapes in different ratio of solvents with different temperatures were obtained. The intermolecular interactions of solvent molecules and crystal surfaces were also discussed. Results show that the morphologically dominant faces of FOX-7 in vacuum are (0 1 1), (1 0 -1), (1 0 1), (1 1 -1), (0 0 2) and (1 1 0), the crystal morphologies of FOX-7 in H2O/DMF solutions are variable in different temperatures, the crystal shape is similar to block in different ratio of solutions in 298 K, and the predicted crystal morphology was in agreement with the experimental result from the reference. © 2018, Editorial Board of Chinese Journal of Energetic Materials. All right reserved.
引用
收藏
页码：471 / 476
页数：5
相关论文
共 20 条
  • [1] Latypov N.V., Bergman J., Langlet A., Et al., Synthesis and reactions of 1, 1-diamino-2, 2-dinitroethylene, Tetrahedron, 54, 38, pp. 11525-11536, (1998)
  • [2] Asta G., Lou M., Lulu H., Et al., Proposed mechanism of 1, 1-diamino-2, 2-dinitroethylene decomposition: a density functional theory study, J Phys Chem A, 103, 50, pp. 11045-11051, (1999)
  • [3] Zhou C., Huang X.-P., Zhou Y.-S., Et al., Crystal structure and thermal decomposition of FOX-7, Chinese Journal of Explosives and Propellants, 30, 1, pp. 60-62, (2007)
  • [4] Fu Q.-B., Shu Y.-J., Huang Y.-G., Et al., Synthesis and properties of 1, 1-diamino-2, 2-dinitroethylene, Chinese Journal of Organic Chemistry, 26, 10, pp. 1409-1413, (2006)
  • [5] Manner V.W., Tappan B.C., Scott B.L., Et al., Crystal structure, packing analysis, and structural-sensitivity correlations of erythritol tetranitrate, Cryst Growth Des, 14, pp. 6154-6160, (2014)
  • [6] Zhou Q., Chen Z.-Q., Zheng C.-M., Et al., Effect of morphology of FOX-7 crystals on its sensitivity, Chinese Journal of Explosives and Propellants, 37, 5, pp. 67-69, (2014)
  • [7] Chen G., Xia M.Z., Wu L., Et al., Prediction of crystal morphology of cyclotrimethylene trinitramine in the solvent medium by computer simulation: a case of cyclohexanone solvent, J Phys Chem A, 118, pp. 11471-11478, (2014)
  • [8] Chen G., Chen C.Y., Xia M.Z., Et al., A study of the solvent effect on the crystal morphology of hexogen by means of molecular dynamics simulations, RSC Adv, 5, pp. 25581-25589, (2015)
  • [9] Liu N., Li Y.N., Zeman S., Et al., Crystal morphology of 3, 4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in a solvent system: molecular dynamics simulation and sensitivity study, Crystengcomm, 18, pp. 2843-2851, (2016)
  • [10] Shi W.-Y., Wang F.-Y., Xia M.-Z., Et al., Molecular dynamics simulation on the crystal morphology of 2, 6-diamino-3, 5-dinitropydine-1-oxide, Chinese Journal of energetic materials(Hanneng Cailiao), 24, 1, pp. 19-26, (2016)
12