Access to green primary explosives <i>via</i> constructing coordination polymers based on bis-tetrazole oxide and non-lead metals

Zhang, Qi; Chen, Dong; Dong, Jing; Fan, Guijuan; He, Li; Li, Hongzhen; Wang, Wentao; Nie, Fude

doi:10.1039/c8gc03973a

Cited by 66 publications

(48 citation statements)

References 38 publications

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“…Figure 3a is the XRD patterns of base ECP (Co), ECP (Ni), and ECP (Cu). It is found that the XRD patterns of the three ECPs are highly consistent with the ECP (Mn) in literature, especially in their common strongest diffraction peaks, which suggests that these ECPs have homologous structures [25,[28][29]. Figure 3b shows the FTIR spectra of three kinds of base ECPs.…”

Section: Morphological and Compositional Analysissupporting

confidence: 73%

“…The high-energy ligand of ECP that we chose in this study is 5,5'-bistetrazole-1,1'-diol (H 2 BTO) with a nitrogen content of 65 %, which is also the precursor of TKX-50, a famous highenergy ion salt [26][27]. In addition, the ECPs formed by the coordination of H 2 BTO with five kinds of transition metals were systematically studied by Zhang et al as primary explosives, all of which were proved to have the ability of detonation and damage [28]. Therefore, we will further investigate the aluminized potential of these ECPs in this work.…”

Section: Introductionmentioning

confidence: 99%

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Aluminized Energetic Coordination Polymers Constructed from Transition Metal Centers (Co, Ni, and Cu)

Chen

et al. 2021

Propellants Explo Pyrotec

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The afterburning effect of aluminized explosives makes them have strong damage ability to soft targets, but the aluminum particles in the composition often cannot achieve proper combustion. The high ignition temperature of micron aluminum powder is one of the main reasons. In this work, we introduce nanothermite reaction with low onset temperature (< 660°C) into aluminized explosives by replacing the base explosives with energetic coordination polymers (ECPs). The decomposition products of many ECPs contain corresponding metal oxides that will react with aluminum via thermite reaction. Three kinds of ECPs ([CoC 2 H 4 N 8 O 4 ] n , [NiC 2 H 4 N 8 O 4 ] n and [CuC 2 H 4 N 8 O 4 ] n ) are constructed and compounded with nano-aluminum (nano-Al) particles to form aluminized ECPs. The influence of metal ion species and Al/Metal (Al/Me) molar ratio on their energetic properties are systematically studied. The resultsshow that the exothermic thermite reaction with low onset temperature plays an important role in the combustion propagation of aluminized ECPs, and the possible mechanism is proposed. When the Al/Me molar ratio is 3-4, the aluminized ECPs have the best peak pressure and pressurization rate. At the optimum molar ratio, the pressure and pressurization rate of aluminized ECP(Co) are much higher than those of aluminized ECP(Ni) and ECP(Cu). Among the three kinds of aluminized ECPs, the aluminized ECP(Co) has the best energetic characteristics and can be used as a preferred choice. However, for the applications that require a long-time heat supply, aluminized ECP(Cu) will be suitable.

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Section: Morphological and Compositional Analysissupporting

confidence: 73%

Section: Introductionmentioning

confidence: 99%

Aluminized Energetic Coordination Polymers Constructed from Transition Metal Centers (Co, Ni, and Cu)

Chen

et al. 2021

Propellants Explo Pyrotec

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“…In light of these factors, nitrogen-rich explosives have garnered significant attention as replacements for canonical primary and secondary explosives. [18][19][20] However, a lack of reported structure-property relationships for nitrogen-rich functionalities such as organic azides and nitrogen-containing heterocycles hampers the rational design of new heterocyclic explosives and structural tuning of existing HEMs.…”

Section: Introductionmentioning

confidence: 99%

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

Rein

Meinhardt

Wahlman

et al. 2021

Preprint

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Accurate prediction of the sensitivity properties of high-energy materials (HEMs) and the study of their decomposition mechanisms are two major focuses within energetics research. Due to the hazards associated with the synthesis and handling of energetic materials, predictive models for HEM sensitivity are of great importance in enabling the safe and efficient development of future HEMs. Traditional predictive modeling of HEM decomposition via machine learning algorithms generally displays limited interpretability, while mechanistic studies of HEMs typically focus on small subsets of structurally analogous compounds lacking generalizability. This study aims to bridge the gap between predictive modeling and computational mechanistic analysis of HEMs, with the goal of providing chemically interpretable models for HEM sensitivity property prediction. Herein, we disclose the use of multivariate linear regression (MLR) modeling for the prediction of the decomposition temperature and impact sensitivity of HEMs. We report an explosophore-based approach to sensitivity property prediction featuring an ensemble of quantum mechanical parameters and computational workflows that enable rapid parameterization and modeling of energetic functional groups. We then employ these methods to accurately predict sensitivity properties of nitrogen-rich tetrazole and azide HEMs. These statistical MLR models are readily interpreted based on the principles of physical organic chemistry, producing structure-property relationships to guide the rational design of new HEMs. Furthermore, we extend our explosophore-based approach to predict the sensitivity properties of HEMs containing multiple, non-equivalent energetic functional groups through the identification of molecular triggers for the bulk decomposition of HEMs. Finally, we showcase the viability of our methods towards ab initio virtual screening of HEMs through predictive modeling of external test sets of tetrazole HEMs using structures and parameters generated exclusively in silico.

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“…Over the past several years, the study of energetic materials such as propellants, explosives and pyrotechnics, has got numerous attentions from researchers due to its important impact on the military and civil aspects . Among them, primary explosives have been widely used in industrial initiation devices .…”

Section: Introductionmentioning

confidence: 99%

The Unique Synthesis of a Green Metal‐Free Primary Explosive: 3,3′‐azo‐5,5′‐diazido‐1,2,4‐triazole

Lei

Yang

Xiong

et al. 2019

Propellants Explo Pyrotec

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The unique synthesis of 3‐azido‐5‐amino‐1,2,4‐triazole (1) and a possible reaction process were described. The target compound 3,3′‐azo‐5,5′‐diazido‐1,2,4‐triazole (2) was obtained by further coupling reaction of compound 1 with potassium permanganate. Compound 2 was well characterized by NMR spectra, IR spectroscopy, elemental analysis, differential scanning calorimetry (DSC), and single crystal X‐ray diffraction. The sensitivities towards impact and friction of 2 were characterized by BAM Fallhammer and BAM Friction. Compound 2 exhibited good density (1.68 g cm−3), good thermal stability (193 °C), high heat of formation (1345.1 kJ mol−1/5.468 kJ g−1), excellent detonation performance (26.7 GPa, 8345 m s−1 ) and acceptable sensitivity (IS=6 J, FS=72 N, EDS=0.224 J). Moreover, compound 2 was tested for its priming ability by detonating RDX. The result indicates that compound 2 could be used as a potential green metal‐free primary explosive.

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Access to green primary explosives via constructing coordination polymers based on bis-tetrazole oxide and non-lead metals

Abstract: An environmentally friendly method to prepare new-generation green primary explosives with excellent performances has been developed on the basis of a coordination chemistry strategy.

Cited by 66 publications

References 38 publications

Aluminized Energetic Coordination Polymers Constructed from Transition Metal Centers (Co, Ni, and Cu)

Aluminized Energetic Coordination Polymers Constructed from Transition Metal Centers (Co, Ni, and Cu)

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

The Unique Synthesis of a Green Metal‐Free Primary Explosive: 3,3′‐azo‐5,5′‐diazido‐1,2,4‐triazole

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