Effects of nitroguanidine on the thermal behavior and burning characteristics of 5-amino-1H-tetrazole-based propellants

Cao, Chengyang; Lu, Song; Zhang, Dan; Gong, Lunlun; Zhang, Heping

doi:10.1039/c7ra01607g

Cited by 17 publications

(9 citation statements)

References 40 publications

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“…In the last few decades, considerable efforts have been devoted to the investigation of metal hydrides [ 9 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 ] as fuels in energetic materials. Among the various metal hydrides, MgH 2 has the advantages of high hydrogen capacity (7.6wt.%.…”

Section: Introductionmentioning

confidence: 99%

Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Zhang

Zhao²,

Xu³

et al. 2020

Molecules

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Metal hydrides are regarded as promising hydrogen-supplying fuel for energetic materials while CL-20 (Hexanitrohexaazaisowurtzitane) and FOX-7 (1,1-Diamino-2,2-dinitroethylene) are typical principal components commonly used in energetic materials. Hence, it is interesting to explore the interactions between them for development of new energetic systems. In this paper, the adsorption and decomposition of CL-20 or FOX-7 molecules on the MgH2 (110) crystal surface were investigated by employing the First-Principles. In total, 18 adsorption configurations for CL-20/MgH2 (110) and 12 adsorption configurations for FOX-7/MgH2 (110) were considered. The geometric parameters for the configurations, adsorption energies, charge transfer, density of states, and decomposition mechanism were obtained and analyzed. In most of the configurations, chemical adsorption will occur. Moreover, the orientation of the nitro-group in CL-20 or FOX-7 with regard to the MgH2 (110) surface plays an important role on whether and how the energetic molecule decomposes. The adsorption and decomposition of CL-20 or FOX-7 on MgH2 could be attributed to the strong charge transfer between Mg atoms in the first layer of MgH2 (110) surface and oxygen as well as nitrogen atoms in the nitro-group of CL-20 or FOX-7 molecules.

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Section: Introductionmentioning

confidence: 99%

Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Zhang

Zhao²,

Xu³

et al. 2020

Molecules

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“…Cao et al . have investigated the influence of NGu on a propellant (Table 10) based on 5‐aminotetrazole and strontium nitrate [20]. NGu yields a pronounced mesa ‐effect in the pressure range between 4.9–5.4 MPa (Figure 8).…”

Section: Combustion and Deflagrationmentioning

confidence: 99%

Insensitive High Explosives: V. Ballistic Properties and Vulnerability of Nitroguanidine Based Propellants

Koch¹

2021

Propellants Explo Pyrotec

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This paper reviews the ballistic properties, stability and vulnerability of gun propellants, gas generators and rocket propellants containing nitroguanidine (NGu), CAS−No [556‐88‐7] as an energetic filler. Nitroguanidine and its formulations burn stable over a broad pressure regime extending from subatmospheric to high pressures (0.1 kPa–400 MPa). Its high nitrogen content (53.83 %) and oxygen balance (Ω=‐30.75 %) effects a high gas pressure in gun propellants combined with low explosion temperature and consequently low signature and reduced erosion. NGu is an effective stabilizer for a broad array of energetic materials encountered in gun and rocket propellants including AP, ADN, HMX, RDX, NGl and also materials with low thermal stability such as NC, HNF, TNAZ and ADN. Finally, the low vulnerability of NGu‐based propellant formulations makes them taylor made to serve insensitive munitions. This review covers 31 NGu‐based rocket and gas generating propellant formulations, 44 gun propellants, five of which contain guanylurea dinitramide, (GuDN, FOX‐12), CAS−No [217464‐38‐5] for comparison, four reference propellants containing neither of the aforementioned ingredients and six combustible cartridge case formulations based on NGu. In addition, the combustion properties of pure NGu, pure GUDN and NGu modified with 17 different catalysts are revised. The review contains 142 references from the public domain.

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“…Due to their exciting properties, tetrazoles have been used in various applications such as explosive and propellant materials, medicinal chemistry, solar cells, , agriculture, , and anti-corrosion compounds. − …”

Section: Introductionmentioning

confidence: 99%

“…17−19 Moreover, tetrazole derivatives are aromatic, and the structural parameters are considerably affected by the quiddity of the substituent in the ring. 20−22 Due to their exciting properties, tetrazoles have been used in various applications such as explosive and propellant materials, 23 medicinal chemistry, 24 solar cells, 25,26 agriculture, 27,28 and anti-corrosion compounds. 29−35 Recently, computational chemistry, as a fast, inexpensive, and reliable tool, has garnered interest in the investigation and evaluation of corrosion inhibitors' performance in different media and metal surfaces.…”

Section: Introductionmentioning

confidence: 99%

DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

Khabazi

Chermahini

2023

ACS Omega

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Corrosion is one of the problems that most industries face. Our aim in the current study is to perform density functional theory calculations and Monte Carlo simulation to theoretically investigate the corrosion inhibition of the copper (1 1 1) surface by tetrazole molecules and a group of their derivatives. These compounds have electron-donating groups (CH3, CH3O, and OH) and electron-withdrawing groups (F, CN, and NO2). Two different isomeric forms of tetrazole molecules and their derivatives, including 1H and 2H tautomers, were studied in two configurations, parallel and perpendicular to the Cu (1 1 1) surface. With the help of DMol3 calculations, the most important parameters related to the molecular ability of tetrazole derivatives as corrosion inhibitors include the adsorption energy (ΔE), E HOMO, E LUMO, E gap, and issues related to chemical reactions, including total hardness (η), electronegativity (χ), and electron fraction transitions from the anti-corrosion molecule to the copper atom (ΔN), were calculated and compared in the tetrazole molecules and their derivatives. Also, with the help of adsorption locator calculations, the inhibitory effects of these compounds were theoretically investigated in an acidic environment. Through these calculations, it was determined that tetrazole molecules with electron-donating groups adsorbed perpendicularly to the copper (1 1 1) surface, by forming a stronger bond, are considered suitable corrosion inhibitors. Also, among the examined molecules, the 2H-tetrazole isomer form plays a more influential role than the 1H-tetrazole form.

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Effects of nitroguanidine on the thermal behavior and burning characteristics of 5-amino-1H-tetrazole-based propellants

Abstract: The 5AT/Sr(NO3)2 mixture has used in novel fire-suppression applications. NQ is proved to be an efficient ingredient to improve the combustion characteristics of 5AT/Sr(NO3)2 mixture.

Cited by 17 publications

References 40 publications

Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Insensitive High Explosives: V. Ballistic Properties and Vulnerability of Nitroguanidine Based Propellants

DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

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