Study On The Crystallization Process Of DNTF

3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF) is a novel energetic material of high density, energy and low melting point. Further study shows that its comprehensive property is more superior than HMX but close to CL-20. However, the DNTF particles obtained by synthetic reactions have low purity, high sensitivity and irregular morphology which hinder the application of DNTF. In this study the crystallization process is proposed to produce DNTF crystal of high quality.The Material Studio 5.0 molecular modeling software was adopted to simulate the morphology of DNTF in vacuum. The amended AE model was used to predict the morphology of DNTF in different solvent. Comparing the predicted morphology of DNTF in different solvent with the experimental morphology, we concluded that the results of the prediction were reasonable.The solubilities and supersolubilities of DNTF in methanol, ethanol, n-butyl alcohol, benzene, toluene, acetic acid,1,2-dichloroethane and 70% acetic acid-water binary system were measured by the laser monitoring system, and the metastable zone with of DNTF in each solvent was obtained. The vant’ Hoff equation,λh equation and Apelblat equation were adopted to correlate the experimental data, and the correlation result showed great agreement with the experimental data. The dissolution enthalpy, dissolution entropy and dissolution Gibbs energy were calculated by the experimental solubility data.Based on the study of crystallization thermodynamics and crystal morphology, three solvents were selected for crystallizing DNTF. The optimal crystallization process was obtained by orthogonal experiments.The DNTF crystal of different particle size, different density and different ship was obtained by crystallization. Then the mechanic sensitivity was measured to study the relationship between the morphology and mechanical sensitivity.