A novel cocrystal explosive NTO/TZTN with good comprehensive properties

Wu, Jian; Zhang, Jianguo; Li, Tong; Li, Zhimin; Zhang, Tonglai

doi:10.1039/c5ra01124h

Cited by 81 publications

(35 citation statements)

References 32 publications

(62 reference statements)

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“…The cocrystal quality of EMs, significantly affected by solvents and external preparation conditions, would influence their power and safety properties. Although many energetic cocrystals have been prepared, the understanding of the cocrystallization process is still at an early stage.…”

Section: Introductionmentioning

confidence: 99%

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Zhu

Zhang

Gou

et al. 2018

Crystal Research and Technology

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The cocrystal of 1-methyl-3,4,5-trinitro-1H-pyrazole (MTNP) and 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) is prepared in ethanol and investigated through molecular dynamic and quantum chemistry methods. In order to study the solvent effect on the growth and crystal morphology of the cocrystal, MTNP/CL-20-solvent and MTNP/CL-20-solution interfacial models are constructed and simulated at temperatures ranging from 293 to 323 K. The analyses of polarity and absorption energy show that ethanol molecules have a larger influence on (0 -2 0) and (0 2 0) growth surfaces than other faces at each temperature and the predicting and experimental crystal morphologies are similar. By analyzing the binding energy of MTNP/CL-20-solution models, it is clear that MTNP and CL-20 molecules are easier to be adsorbed on the growth surfaces than ethanol in the solution, and the results of cooperativity effect show that the MTNP binding to CL-20 is tighter in the presence of ethanol. Those are perhaps the reasons why crystals with good quality were obtained from the ethanol solvent. Experiment and Computation ExperimentMTNP and CL-20 were supplied by North University of China. Ethanol absolute was provided by Chengdu Institute of Chemical Reagents. MTNP and CL-20 were dissolved in 20 ml ethanol absolute at a molar ratio of 1: 1 and were stirred for half an hour. Then the mixtures were filtered through a 22 μm dialyzer. The beaker flask with the solution was putted in water bath at 30°C.

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Section: Introductionmentioning

confidence: 99%

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Zhu

Zhang

Gou

et al. 2018

Crystal Research and Technology

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“…It is possible that molecules in newly described compounds form quasi layered structure similar to those observed in 1,1-diamino-2,2-dinitroethylene [21] but confirmation of this inference requires a separate study. Reduction of NTO acidity can be realized by formation of stable salts or cocrystals [22]. Newly described NTO imidazole salts may have lower acidity than appropriate cocrystals.…”

Section: Discussionmentioning

confidence: 99%

Synthesis and Energetic Properties of Imidazolium and 2-Methylimidazolium Salts of 3-Nitro-1,2,4-Triazol-5-One

Szala

Trzciński

2017

Prop., Explos., Pyrotech.

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Two new energetic salts of 3‐nitro‐1,2,4‐triazol‐5‐one (NTO) were described. Imidazole and 2‐methylimidazole salt of NTO decomposes exothermically at 217 and 258 °C respectively. Detonation parameters calculated for 2‐methylimidazole salt are significantly smaller than that of 2,4,6‐trinitrotoluene (TNT) but these parameters estimated for imidazole salt are comparable with that of TNT. Structure of new compounds were investigated with NMR and IR spectroscopy. Impact and friction sensitivity determined for new compounds are smaller than for pure NTO, so they are more safe during handling.

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“…These high energy density materials (HEDMs) have potential applications in various propellants, pyrotechnics, explosives, and gas generators [6][7][8][9][10], such as mining, armaments, space exploration and fireworks. However, with the increasing application requirements, the high energy is always accompanied by the poor sensitivity for HEDMs [11][12][13][14][15][16][17][18][19][20]. Hence, the research and development of high energy and low sensitivity compounds has been the priority in the domain of EMs.…”

Section: Introductionmentioning

confidence: 99%

Preparation, Characterization and the Thermodynamic Properties of HNIW ⋅ TNT Cocrystal

Jia

Zhang

Kou

et al. 2019

Propellants Explo Pyrotec

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The cocrystal of 2,4,6,8,10,12‐hexanitrohexaazaisowurtzitane (HNIW) with 2,4,6‐trinitrotoluene (TNT) (in a 1 : 1 mole ratio) was prepared by a solvent /non‐solvent (acetonitrile/distilled water) method, and systematically characterized by several methods. The thermal decomposition kinetics of HNIW ⋅ TNT cocrystal were investigated using dynamic Differential Scanning Calorimetry (DSC), and the apparent activation energy (Ea ) was calculated by Kissinger‐Akahira‐Sunose (KAS), Flynn‐Wall‐Ozawa (FWO) and Starink methods. The standard molar enthalpy of formation (ΔnormalfHmθ ) of HNIW ⋅ TNT cocrystal was acquired by a DC08‐1 Calvet microcalorimeter with the help of a rational thermochemical cycle and was 324.45±0.15 kJ mol−1. A continuous Cp mode of Micro‐DSC III was used to determine the specific heat capacity (Cp,m) of HNIW ⋅ TNT cocrystal from T=(283.15–333.15) K, and the Cp,m was 673.62 J mol−1 K−1 at 298.15 K.

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A novel cocrystal explosive NTO/TZTN with good comprehensive properties

Cited by 81 publications

References 32 publications

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Synthesis and Energetic Properties of Imidazolium and 2-Methylimidazolium Salts of 3-Nitro-1,2,4-Triazol-5-One

Preparation, Characterization and the Thermodynamic Properties of HNIW ⋅ TNT Cocrystal

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