CRYSTENGCOMM
·
2024
·Vol. 26
·期 9
·1303-1311
·
IF 2.6
Shuyue Miao,Fangbao Jiao,Ying Wang,Qi Zhang,Suming Jing,Hongzhen Li,Xin Zhou
Compared with jagged and rod-like raw products, the spherulitic 3-nitro-1,2,4-triazol-5-one (NTO) crystalline powder is generally superior in the formulation. However, the growth mechanism and corresponding influential factors for NTO spherulites remain to be deeply explored. Herein, the morphological evolutions of NTO crystals in alcohol solvents under a range of maximum supersaturation (Smax) are systematically investigated. It was found that differences in solvent-crystal interface interactions determine the primary morphology of the growing crystals while the magnitude of Smax determines the subsequent polycrystalline evolution. The cooling rate, initial concentration and stirring rate all could affect the crystal morphology by changing the Smax. It is demonstrated that there exists a critical Smax range (1.75–1.88) above which the formation of spherulites is kinetically favorable. Face indexing tests suggest that the (0 0 1) plane of NTO is mostly prone to twinning at low supersaturation, which is because that the molecular layers on the (0 0 1) surface are prone to twisting and the energy difference before and after is only 8.77 kJ mol−1. Then, the interfacial growth theory is employed to explain how a growing crystal plane develops from smooth to rough with non-crystallographic sub-individuals as the crystallization driving force increases. The change of morphology has a positive consequence in improving the safety performance of NTO crystalline powder under drop-weight impact. These findings would forward the understanding of the spherulitic crystallization process for energetic crystals.
研究领域:
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
CRYSTENGCOMM
·
2024
·Vol. 26
·期 26
·3501-3508
·
IF 2.6
Manman Wang,Xing Zhang,Zifeng Wang,Dongze Li,Shusen Chen,Qinghai Shu
3-Nitro-1,2,4-triazole-5-one (NTO) has received wide attention and has applications owing to its excellent detonation performance and low sensitivity. A new crystal form of NTO was prepared via the solvent evaporation method and named γ-NTO. Its crystal properties were studied through single-crystal X-ray diffraction, and the results indicated that the unit cell of γ-NTO belongs to the monoclinic space group Pc, with eight molecules in the single unit cell. The density of this crystal is calculated to be 1.907 g cm−3, which is higher than that of β-NTO and similar to that of α-NTO. The crystal morphology was calculated to be a polygonal shape with a symmetrical growth pattern using the reactive force field. Based on the analysis of reactive molecular dynamics, the thermal decomposition mechanism of different crystal forms of NTO was elucidated, and the results showed that γ-NTO demonstrates higher gas production, providing a successful way to enhance detonation performance. The results of IR and differential thermal analysis (DTA) support the above conclusions.
研究领域:
材料科学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MATERIALS SCIENCE
·
2016
·Vol. 51
·期 24
·10849-10862
·
IF 2.302
Zhang Man,Li Chuan,Gao Huiqi,Fu Wei,Li Yingying,Tang Liwei,Zhou Zhiming
Twelve salts of 3-nitro-1,2,4-triazol-5-one (NTO) (ammonium, hydrazinium, guanidinium, aminoguanidinium, diaminoguanidinium, triaminoguanidinium, N -carbamoylguanidinium, semicarbazidium, 1,5-diamino-1,2,4-tetrazolium, 3,4,5- triamino-1,2,4-triazolium, 3,6,7-triamino-7H-[1, 2, 4]triazolo[5,1-c][1,2,4]triazol-2- ium, and 4,4′,5,5′-tetraamino-3,3′-bi-1,2,4-triazolium) were synthesized. The new salts were fully characterized by 1 H and 13 C NMR spectroscopy, infrared spectroscopy, and elemental analysis. The crystal structures of salts 10 and 11 were determined by single-crystal X-ray diffraction. All energetic salts except salt 6 exhibit excellent thermal stabilities with decomposition temperatures ranging from 203 to 270 °C. The densities of salts ranged from 1.65 to 1.88 g cm −1 as measured by a gas pycnometer. Theoretical performance calculations (Gaussian 03 and EXPLO5 v6.01) yielded detonation pressures and detonation velocities for the energetic salts, ranging from 24.4 to 38.1 GPa and 8136 to 9575 m s −1 , respectively. In particular, salt 2 has an outstanding detonation performance ( P
cj = 38.1 GPa, v
D = 9575 m s −1 ) with a satisfactory acidity compared to that of NTO ( pK
a = 5.63 versus pK
a = 2.37). Furthermore, the particles of salt 2 form two-dimensional blades of submicron size, as determined by scanning electron microscopy analysis. Meanwhile, salt 2 was compatible with TNAZ, TATB, TKX-50, Al, NH 4 ClO 4 , CL-20, TNT, and F2603 fluororubber, as determined by differential scanning calorimetry or vacuum stability tests.
研究领域:
化学
·
材料科学
·
爆炸物研究
✓ 已验证
产品关联
DOI
高影响因子
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