Crystal structure and explosive performance of a new CL-20/caprolactam cocrystal

Guo, Changyan; Zhang, Haobin; Wang, Xiaochuan; Xu, Jinjiang; Liu, Yu; Liu, Xiaofeng; Huang, Hui; Sun, Jie

doi:10.1016/j.molstruc.2013.05.025

Cited by 99 publications

(47 citation statements)

References 33 publications

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“…7,8 However, achieving a ne balance between high detonation performance and low sensitivity is challenging task, as the energy and sensitivity of explosives usually conict with each other, few of these materials have proven suitable for explosives application. [12][13][14][15] Co-crystallization is an effective method to improve the solubility, bioavailability physical and chemical stability properties of drugs without changing their chemical structure, and it is widely used for the pharmaceutical chemicals. [12][13][14][15] Co-crystallization is an effective method to improve the solubility, bioavailability physical and chemical stability properties of drugs without changing their chemical structure, and it is widely used for the pharmaceutical chemicals.…”

Section: Introductionmentioning

confidence: 99%

A novel cocrystal explosive NTO/TZTN with good comprehensive properties

Wu¹,

Zhang²,

Li³

et al. 2015

RSC Adv.

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In order to decrease the acidity of the highly explosive 3-nitro-1,2,4-triazol-5-one (NTO), we cocrystallized NTO with a nitrogen-rich weak base compound 5, 6,7,8-tetrahydrotetrazolo[1,5-b] [1,2,4]-triazine (TZTN) in a molar ratio 1 : 1 to form a novel cocrystal explosive. Structure determination showed that the cocrystal is formed by strong intermolecular hydrogen bond interaction. Optical microscopy demonstrated that the crystal morphology of the cocrystal was significantly improved in contrast to the crystal of NTO and TZTN. The differential scanning calorimetry (DSC) showed that the cocrystal exhibited the enhancement of thermal stability and became less sensitive to impact, compared with the TZTN. Moreover, the results suggested that the NTO/TZTN cocrystal not only has unique performance itself, but also effectively alters the properties of NTO and TZTN.crystallographic data in CIF or other electronic format see

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Section: Introductionmentioning

confidence: 99%

A novel cocrystal explosive NTO/TZTN with good comprehensive properties

Wu¹,

Zhang²,

Li³

et al. 2015

RSC Adv.

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“…The most suitable way to do this is co‐crystallization of CL‐20 with the other high‐energy molecules that can fill hollows between isolated CL‐20s. Co‐crystals of CL‐20 with HMX, caprolactam, MDNT, DNT, TNT, TATB, DNDAP, and other compounds were recently prepared and characterized. All of them demonstrate some advantages over the pristine CL‐20.…”

Section: Introductionmentioning

confidence: 99%

Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives

Katin¹,

Javan

Kochaev

et al. 2019

ChemistrySelect

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A CL‐20 based cages in which carbon/oxygen atoms are replaced by silicon/fluorine ones are studied using the ab initio molecular dynamics, density functional theory, and time‐dependent density functional theory. In contrast to the pristine CL‐20, the first step of pyrolysis of these cages is the migration of oxygen/fluorine atoms to silicon. Molecules containing fluorine are unstable at room temperature. The high‐energy silicon‐containing molecule (CSi5H6N12O12) is approximately as stable as pristine CL‐20. Energy barrier preventing its decomposition is about 200 kJ/mol. Energies of the frontier orbitals and reactivity descriptors of CSi5H6N12O12 are very close to the corresponding values of pure CL‐20. All studied cages can form covalent dimers via the methylene molecular bridges. It is found that the reactions of dimerization are exothermic. Dimers’ isomers in which silicon atoms are located closer to the methylene bridges possess lower internal energies. It is found that the mechanisms of dimers’ thermal decomposition are similar to the analog mechanisms of corresponding monomers. Dimerization of the cages results in the redshifts of their ultraviolet spectra.

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“…For the current single compound explosives, high performance and safety are somewhat mutually exclusive, which seriously limits their development and applications [2]. Fortunately, the recent formation of energetic co-crystals [3][4][5][6][7][8][9][10][11][12][13][14] offers opportunities to modify the properties of energetic materials, such as oxygen balance, sensitivity, detonation velocity, and safety. A co-crystal [16,17] is a multiple component crystal that is constructed from two or more neutral molecular components, which co-exist at an intrinsic stoichiometric ratio by non-covalent interactions (such as hydrogen bonding, van der Waals, and π-π stacking interactions, etc.…”

Section: Introductionmentioning

confidence: 99%

“…However, the ε-CL-20 crystal has also failed to meet the high demands of safety for modern ordnance due to its high sensitivity. Recently, researchers have attempted to reduce the sensitivity of ε-CL-20 crystals via the strategy of co-crystallization [5,[10][11][12][13][14][15], which reduces the sensitivity of ε-CL-20 crystals without a significant decrease in its energy performance. DNB (1, 3-dinitrobenzene, Figure 1b) is even more insensitive than TNT (2,4,6-trinitrotoluene), and is a well-known insensitive explosive [14,21].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

Sun¹,

Xiao²,

Ji³

et al. 2016

Cent. Eur. J. Energ. Mater.

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Molecular dynamics (MD) simulation was conducted for a DNB (1,3-dinitrobenzene) crystal, a ε- 4,6,8,10,4,6,8,10, crystal, a CL-20/DNB co-crystal and a CL-20/DNB composite. From the calculated maximum bond length (Lmax) of the N−NO2 trigger bond, the cohesive energy density (CED) and the binding energy (Ebind), it was found that the CL-20/DNB co-crystal is more insensitive than its composite. Its thermal stability is also better than that of its composite. The pair correlation function (PCF) analysis method was applied to investigate the interfaces between different molecular layers in the CL-20/DNB co-crystal, and in the composite. Additionally, the calculated mechanical data showed that the moduli of the CL-20/DNB co-crystal and its composite are smaller and their elastic elongation and ductility are better than those of the ε-CL-20 and DNB crystals.

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Crystal structure and explosive performance of a new CL-20/caprolactam cocrystal

Cited by 99 publications

References 33 publications

A novel cocrystal explosive NTO/TZTN with good comprehensive properties

A novel cocrystal explosive NTO/TZTN with good comprehensive properties

Kinetic Stability and Reactivity of Silicon and Fluorine‐Containing CL‐20 Derivatives

Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

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