Crystal Morphology of 3,4‐Bis(3‐nitrofurazan‐4‐yl)furoxan in Methanol and Acetic Acid/Water Solutions by Spiral Growth Mechanism

The crystal morphologies of 3,4‐bis(3‐nitrofurazan‐4‐yl)furoxan (DNTF) are diamond‐shaped in methanol as well as in acetic acid/water (7 : 3) solutions. There is a possibility that the two solutions have similar effects on the morphologies of DNTF. To explain this phenomenon, a spiral growth model i...

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Bibliographic Details
Published in:Propellants, explosives, pyrotechnics explosives, pyrotechnics, 2020-07, Vol.45 (7), p.1125-1136
Main Authors: Song, Liang, Zhao, Feng‐Qi, Xu, Si‐Yu, Ju, Xue‐Hai, Ye, Cai‐Chao
Format: Article
Language:English
Subjects:
3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF)
Acetic acid
Computer simulation
Crystal growth
Crystal morphology
Crystallization
Diamonds
Growth models
Methanol
Molecular dynamics
Molecular dynamics (MD) simulation
Spiral growth mechanism
Supersaturation
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Summary:The crystal morphologies of 3,4‐bis(3‐nitrofurazan‐4‐yl)furoxan (DNTF) are diamond‐shaped in methanol as well as in acetic acid/water (7 : 3) solutions. There is a possibility that the two solutions have similar effects on the morphologies of DNTF. To explain this phenomenon, a spiral growth model in consideration of adhesion energy, temperature, solubility, and supersaturation was implemented to predict the crystal morphologies of the DNTF in the two solutions. The interface model based on the experimental situation was constructed as a periodic supercell. The molecular dynamics simulation was performed to obtain the attachment energy at the equilibrium structure. The results indicate that the (001), (111) and (111‾ ) faces become dominantly exposed faces, while the (011), (101) and (110) faces disappear or occupy a very small area in both solutions. The prediction results are in remarkable agreement with the experimental observations in cooling crystallization. The simulation method can provide theoretical support for the crystallization process of DNTF.
ISSN:0721-3115
1521-4087
DOI:10.1002/prep.201900398