Theoretical Insight into the Influences of Molecular Ratios on Stabilities and Mechanical Properties, Solvent Effect of HMX/FOX-7 Cocrystal Explosive

Wei, Yanju; Ren, Fangfang; Shi, Wei; Zhao, Qi

doi:10.1080/07370652.2015.1115917

Cited by 29 publications

(4 citation statements)

References 40 publications

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“…Density functional theory (DFT) is employed to study the crystal structure of HMX/FOX-7 (1,1-diamino-2,2-dinitroethylene) ECC. The hydrogen bonding in this case strengthens the N-NO 2 bonding while increasing the bond-dissociation energy of N-NO 2 [ 63 ]. Another HMX-based ECC was prepared by the solvent/non-solvent method with an insensitive explosive, 6-diamino-3,5-dinitropyridine-1-oxide (ANPyO).…”

Section: New Energetic Cocrystalsmentioning

confidence: 99%

“…In particular, the BTF/TNB ECC is more significant because it possesses explosive properties comparable with RDX but is less sensitive as compared, which vindicates its viability for explosive applications [ 10 ]. FOX-7 is cocrystallized with b-HMX and the density functional theory indicates the existence of hydrogen bonding, which causes strong N-NO 2 bonding that not only reduces the ECC sensitivity but also increases the bond dissociation energy of N-NO 2 bonds [ 63 ].…”

Section: New Energetic Cocrystalsmentioning

confidence: 99%

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Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Sultan

Haq

et al. 2022

Molecules

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In the niche area of energetic materials, a balance between energy and safety is extremely important. To address this “energy–safety contradiction”, energetic cocrystals have been introduced. The investigation of the synthesis methods, characteristics, and efficacy of energetic cocrystals is of the utmost importance for optimizing their design and development. This review covers (i) various synthesis methods for energetic cocrystals; (ii) discusses their characteristics such as structural properties, detonation performance, sensitivity analysis, thermal properties, and morphology mapping, along with other properties such as oxygen balance, solubility, and fluorescence; and (iii) performance with respect to energy contents (detonation velocity and pressure) and sensitivity. This is followed by concluding remarks together with future perspectives.

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Section: New Energetic Cocrystalsmentioning

confidence: 99%

Section: New Energetic Cocrystalsmentioning

confidence: 99%

Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Sultan

Haq

et al. 2022

Molecules

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“…Ispitivanja osjetljivosti kokristalnog eksploziva HMX/TATB, na mehanički udar, u zavisnosti od masenog udjela TATB-a ukazuje da izraženi uticaj na smanjenje osjetljivosti pokazuje maseni omjer (HMX:TATB) 9:1 [71]. Molekularnom dinamičkom metodom su analizirane energije veza pojedinih kristalnih ravni nastale procesom J.eng.…”

Section: Slika 12 Sem Fotografije A) Hmx B) Tatb C) Kokristal Hmx/unclassified

Co-crystal explosives-explosives improved characteristics

Mićin¹

2017

J. eng. process. manag.

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Ključne riječi:eksplozivi, kokristalni eksplozivi. IzvodEksplozivne materije predstavljaju značajnu grupu jedinjenja posmatrano sa stanovišta proizvodnje, skladištenja, transporta i upotrebe. Istraživanje i razvoj sekundarnih eksploziva u prethodnom vremenskom periodu je intenzivirano sa ciljem dobijanja eksplozivnih jedinjena poboljšanih fizičkih, hemijskih i eksplozivnih karakteristika. Jedan od pravaca razvoja predstavljaju istraživanja u oblasti kokristala. U ovom radu su prikazani literaturni rezultati dosadašnjih istraživanja kokristala savremenih konvencionalnih eksploziva. Predstavljene su kokristalna jedinjenja CL-20, oktogena (HMX), TKX-50, trotila (TNT) i pojedinih eksplozivnih jedinjenja koji se upotrebljavaju u manjem obimu. Analiza rezultata ispitivanja kristalnih struktura, intermolekularnih interakcija, mehaničke osjetljivosti, termičke dekompozicije, reakcionih mehanizama stvranja produkata i eksplozivnih karakteristika ukazuju na poboljšana svojstva kokristalnih eksploziva u odnosu na komponente koje ga sačinjavaju. 1.UVODMaterijali koji posjeduju visok nivo hemijske energije unutar molekulskih struktura, koja se procesima gorenja ili eksplozije oslobađa u vidu velike količine gasova sa veoma visokim temperaturama i pritiscima predstavljaju klasu jedinjenja pod nazivom energetski materijali (eksplozivi, goriva,pirotehničke materije) [1,2]. Pojam eksploziv označava hemijsko jedinjenje ili homogenu smjesu hemijskih jedinjenja koje za veoma kratko vrijeme može da razvije veliku količinu gasova visokih temperatura [3], odnosno hemijski spojevi ili smjese koje detoniraju usled djelovanja vanjskog impulsa [4]. Eksplozivne materije mogu se okarakterisati i kao jedinjenja ili smjese koje su relativno stabilni i sposobni da pod dejstvom spoljnih uticaja vrlo brzo pređu u stabilnije stanje, pri čemu se oslobađa velika količina toplote i gasova sabijenih pod visokim pritiskom, a koji su u stanju da u procesu eksplozije, u vrlo kratkom vremenu ostvare razorne efekte nad okolinom [5]. U skladu sa zahtijevima, istraživanje i razvoj savremenih energetskih materijala, ima za cilj dobijanje materija željenih karakteristika u zavisnosti od njihove primjene. Veomo široko područje upotrebe sekundarnih eksploziva u privredne, vojne i industrijske svrhe svrstava ih u jedinjenja od naročitog značaja. Imajući u vidu proces proizvodnje, skladištenja, transporta, manipulacije i primjene, značajne karakteristike sekundarnih eksploziva podrazumjevaju termičku, hemijsku i mehaničku stabilnost, gustinu, bilans kiseonika, specifičnu toplotu i temperaturu eksplozije (sagorjevanja), specifičnu gasnu zapreminu, specifični pritisak, specifični i totalni impuls, brzinu sagorjevanja i detonacije [3]. Istraživanja u pravcu razvoja sekundarnih eksploziva poboljšanih karakteristika su vršena sa ciljem smanjenja osjetljivosti i istovremeno zadržavanjem ili povećanjem eksplozivnih karakteristika u odnosu na konvencionalne eksplozive kao i sa aspekta zaštite životne sredine [6,7,8,9,10]. U savremene konvencionalne sekundarne eksplozive,...

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“…However, the relatively high mechanical sensitivity is not conducive to the handling, transportation, and processing of the HMX, severely limiting its applications [11]. To address this issue, various methods have been proposed to treat the pristine HMX while preserving its superior features, such as artificially controlled crystallization without internal defects [12,13], strategies of producing co-crystals or composites with other insensitivity explosives [8,[14][15][16][17], as well as the surface coating [18]. Among them, the external polymer coating outside HMX is a straightforward and most commonly method, which has been proven to be effective in reducing the sensitivities and improving the thermal properties [19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bonds determine the nonbonding adhesion at HMX-based PBX interface

Zhang¹,

Li²,

Kang³

et al. 2023

Phys. Scr.

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Polymer bonded explosives (PBXs) are kind of composite materials consisting of multi-layers structures, where the interfacial interactions can significantly affect their structures, properties and performance. To investigate the determinant factors affecting the interfacial interactions, in this work, the adhesion works at different interfaces are studied by molecular dynamics simulations. A key observation is that the hydrogen bonds are found to be a decisive factor that directly affects the interfacial interactions. When the fluoropolymers change from F2321 to F2319, the adhesion works with the HMX and coupling agent layer present a monotonous decrease and increase, respectively, corresponding to the changes in the number of weak hydrogen bonds. Thus the hydrogen bonds can be utilized to benchmark the nonvalent interfacial interactions. Moreover, the coupling agent layer as an intermediary enhances the adsorption between the explosive crystal and the binder, whose thickness significantly impacts the interfacial interactions. Its interactions with the HMX and fluoropolymers both show a similar increase with respect to its thickness and then stabilize at the thickness above 2.5 nm, corresponding to a surface density of six KH550 chains per nm2. This study provides a basic understanding of the nonbonding adhesion mechanisms in the PBXs and is helpful for the material selection and structure design.

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Theoretical Insight into the Influences of Molecular Ratios on Stabilities and Mechanical Properties, Solvent Effect of HMX/FOX-7 Cocrystal Explosive

Cited by 29 publications

References 40 publications

Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Co-crystal explosives-explosives improved characteristics

Hydrogen bonds determine the nonbonding adhesion at HMX-based PBX interface

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