Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

Su, Yan; Sun, Yuanze; Zhao, Jijun

doi:10.3390/nano9091290

Cited by 7 publications

(5 citation statements)

References 34 publications

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“…Li et al used a prolonged high-power laser (8 W, 500 ms, 1064 nm) to initiate CL-20 powder, but it basically only burned at the irradiation point and could not keep burning. It is reported in several studies that CL-20-based thin films, doped with GO, which has a high photothermal conversion efficiency as well as nano-Al, , could be initiated by laser. Since laser detonation is safer and more reliable than other traditional detonation methods, it is of great research value to study the laser potential initiation ability of the CL-20 composite to possibly replace lead azide.…”

Section: Introductionmentioning

confidence: 99%

Tuning the Energetic Performance of CL-20 by Surface Modification Using Tannic Acid and Energetic Coordination Polymers

et al. 2022

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The energetic performance of hexanitrohexaazaisowurtzitane (CL-20) was modulated with two energetic coordination polymers (ECPs), [Cu(ANQ) 2 (NO 3 ) 2 ] and [Ni(CHZ) 3 ](ClO 4 ) 2 , in this study by a two-step method. First, tannic acid polymerized in situ on the surface of CL-20 crystals. Then, [Cu(ANQ) 2 (NO 3 ) 2 ] and [Ni(CHZ) 3 ](ClO 4 ) 2 were hydrothermally formed on the surface of CL-20/TA, respectively. Explosion performance tests show that the impact sensitivity of the coated structure CL-20/TA/[Cu(ANQ) 2 (NO 3 ) 2 ] is 58% less than that of CL-20 with no energy decrease. On the other hand, CL-20/TA/[Ni(CHZ) 3 ](ClO 4 ) 2 can be initiated by a low laser energy of 107.3 mJ (Nd:YAG, 1064 nm, 6.5 ns pulse width), whereas CL-20 cannot be initiated by even 4000 mJ laser energy. This study shows that it is feasible to modify the performance of CL-20 by introducing energetic CPs with certain properties, like high energy insensitive, laser-sensitive, etc., which could be a prospective method for designing high energy insensitive energetic materials in the future.

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Section: Introductionmentioning

confidence: 99%

Tuning the Energetic Performance of CL-20 by Surface Modification Using Tannic Acid and Energetic Coordination Polymers

et al. 2022

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“…Two years later, FOX-7, RDX, and HMX are also modeled between graphene layers to investigate two-dimensional confinement [18] , it was found that FOX-7, which is a flat molecule, was more stabilized in graphene than in CNTs, while RDX and HMX were more stable in CNTs due to their nonplanar shapes. In 2019, a systematic investigation on FOX-7/GO interfacial interactions by dispersion-corrected density functional approach were conducted [26] , it was revealed that the synergistic effect of interfacial charge transfer and hydrogen bonding make FOX-7/GO exhibit excellent thermal stability, the hydrogen bonds could break or form at interfaces, which helps the coating GO sheets to FOX-7 surface and dissipates the mechanical stimuli energy.…”

Section: Composite Of Graphene and Emsmentioning

confidence: 99%

Mechanical Sensitivity Reduction of Energetic Materials by Using Carbon Nanomaterials

Xiao¹,

Zhang²,

Fu³

et al. 2023

J. Phys.: Conf. Ser.

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Mechanical sensitivities (such as friction and impact sensitivity) are the most important evaluation index to characterize the risk of energetic materials (EMs), as they are the most common stimulus during preparation, transportation and usage of EMs. Recently, carbon nanomaterials (CNMs) have been found to be effective in reducing mechanical sensitivities of EMs with small amount of addition. This review covers updated researches of the desensitization of EMs by using fullerenes, expanded graphite (EG), carbon nanotubes (CNTs), graphene and graphene oxide (GO), their desensitization results and relative mechanisms are summarized. It has been shown that graphene and its derivatives are more effective due to their superior thermal conductivity and layered structure.

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“…GO can be combined with ATRZ as a desensitizer candidate. The interaction interface of FOX-7-GO mixture composites [13] , which is an ideal prototype system, were studied by dispersion-corrected density functional approach. The results revealed that the interfacial charge transfer from FOX-7 to GO and hydrogen bonds are two important issues, leading to relatively strong interaction between FOX-7 and GO.…”

Section: Introductionmentioning

confidence: 99%

Temperature and pressure effect on the HMX/Graphene mixture system thermal decomposition via ReaxFF molecular dynamic simulation

zhang¹

2022

Preprint

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Study the detail mechanisms of energetic materials thermal decomposition process at high temperature, is helpful to understand the detail reaction information and mechanism, which are foundation for understanding reactivity of energetic materials, design of mixed explosives and safety. In this work, new model and method effect of temperature and pressure for graphene (Gr) based HMX crystal were determined by ReaxFF molecular dynamic simulation. The thermal decomposition process, HMX molecules absorption on Gr surface of perfect HMX crystal, different direction crystal planes and HMX/Gr mixed models were studied at high temperature and pressure. The different configurations of HMX molecules adsorbed on graphene surface in the mixed system were confirmed by theoretical calculation method. We observed 3, 5 and 3 HMX configurations absorption on the graphene in the (001)/Gr, (010)/Gr and (100)/Gr range from normal pressure to 31 GPa, respectively. The time-dependent curves of fragments evolution, intermediates and pyrolysis products were analyzed. The results show that the rate constants of HMX molecules during thermal decomposition process can be significantly affect by adding graphene with HMX crystal. Gr is the most obvious inhibition effect on the thermal decomposition reaction of (010) surface of HMX/Gr, which indicates that graphene has a coupling between the temperature and thermal anisotropy effect, because of the NO2 functional groups steric hindrance and the interaction between graphene and HMX molecules. Gr also affects the initial reaction pathways of homolytic cleavage of N-NO2 bond forming nitro radical and HONO through the C=O, C-OH and C-OC bonds formation on graphene surface.

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Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations

Cited by 7 publications

References 34 publications

Tuning the Energetic Performance of CL-20 by Surface Modification Using Tannic Acid and Energetic Coordination Polymers

Tuning the Energetic Performance of CL-20 by Surface Modification Using Tannic Acid and Energetic Coordination Polymers

Mechanical Sensitivity Reduction of Energetic Materials by Using Carbon Nanomaterials

Temperature and pressure effect on the HMX/Graphene mixture system thermal decomposition via ReaxFF molecular dynamic simulation

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