Thermal decomposition of energetic materials. 61. Perfidy in the amino-2,4,6-trinitrobenzene series of explosives

Brill, T. B.; James, K. J.

doi:10.1021/j100136a017

Cited by 92 publications

(116 citation statements)

References 8 publications

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“…For each temperature, CL-20 molecules decompose very quickly compared with TNT molecules, because the energy barrier for C-N bond ssion in TNT is higher than N-N bond in CL-20. 24 Moreover, the rupture of the N-NO 2 bond dominates the initial steps for CL-20 dissociation. 25 This result agrees with previous QM 12 and experiment studies on CL-20 reaction pathways.…”

Section: Degree Of Decompositionmentioning

confidence: 99%

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Guo

Zybin

et al. 2015

J. Mater. Chem. A

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To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive force field. We compared the thermal decomposition of the TNT/CL-20 cocrystal with that of pure crystals of TNT and CL-20 and with a simple physical mixture of TNT and CL-20. We find that cocrystal has a lower decomposition rate than CL-20 but higher than TNT, which is consistent with experimental observation. We find that the formation of carbon clusters arising from TNT, a carbon-rich molecule, plays an important role in the thermal decomposition process, explaining the decrease in sensitivity for the cocrystal. At low temperature and in the early stage of chemical reactions under high temperature, the cocrystal releases energy more slowly than the simple mixture of CL-20-TNT. These results confirm the expectation that co-crystallization is an effective way to decrease the sensitivity for energetic materials while retaining high performance.

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Section: Degree Of Decompositionmentioning

confidence: 99%

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Guo

Zybin

et al. 2015

J. Mater. Chem. A

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“…[10][11][12][13][14][15][16][17][18] However, once a reliable and balanced description of the various chemical interactions has been achieved by means of any of the above-mentioned quantum-chemical methods, the extension of their applicability to more complex properties of technological and industrial relevance, which would greatly increase their predictiveness, such as mechanical, elastic, optical and thermodynamic responses, [19][20][21][22] has to be performed. Apart from the intrinsic high degree of complexity of the required theoretical techniques and algorithms, the main difficulty here is represented by the fact that most of those properties are largely affected by thermal effects, [23][24][25] even at room temperature, such as zero-point energy, harmonic and anharmonic thermal nuclear motion, thermal lattice expansion, etc.…”

mentioning

confidence: 99%

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016

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An ab initio quantum-mechanical theoretical framework is presented to compute the thermal properties of molecular crystals. The present strategy combines dispersion-corrected density-functional-theory (DFT-D), harmonic phonon dispersion, quasi-harmonic approximation to the lattice dynamics for thermal expansion and thermodynamic functions, and quasi-static approximation for anisotropic thermoelasticity. The proposed scheme is shown to reliably describe thermal properties of the urea molecular crystal by a thorough comparison with experimental data.Molecular crystals have increasingly attracted great attention due to their peculiar chemical and physical properties, which make them suitable as high energy-density materials, 1-3 active pharmaceutical ingredients (APIs), 4-6 constituents of opto-electronic devices for their linear and non-linear optical properties, 7-9 etc.Nonetheless, from a theoretical view-point, they still represent a major challenge to the state-of-the-art quantum-chemical methods as many kinds of chemical interactions (covalent intra-molecular, electrostatic, hydrogen-bond, long-range dispersive) need to be accurately described simultaneously. Only in recent years, have different theoretical approaches been devised in order to predict their structural and energetic properties (with the main goal of discriminating between competing polymorphs): from force-field to high-level molecular fragment-based schemes, from periodic dispersion-corrected density functional theory (DFT-D) to periodic many-body wave-function techniques. [10][11][12][13][14][15][16][17][18] However, once a reliable and balanced description of the various chemical interactions has been achieved by means of any of the above-mentioned quantum-chemical methods, the extension of their applicability to more complex properties of technological and industrial relevance, which would greatly increase their predictiveness, such as mechanical, elastic, optical and thermodynamic responses, [19][20][21][22] has to be performed. Apart from the intrinsic high degree of complexity of the required theoretical techniques and algorithms, the main difficulty here is represented by the fact that most of those properties are largely affected by thermal effects, 23-25 even at room temperature, such as zero-point energy, harmonic and anharmonic thermal nuclear motion, thermal lattice expansion, etc.Most quantum-chemical ab initio methods describe the groundstate of a system at zero pressure and temperature. If the inclusion of pressure in the computed structural and elastic properties is a relatively easy task, 16,[26][27][28] this is definitely not the case when temperature has to be accurately accounted for. Indeed, we are still far from having effective schemes formally developed and efficiently implemented in a solid state context, particularly so when anharmonic terms to the lattice potential have to be included into the formalism. When the harmonic approximation (HA) to the lattice potential is used, the vibrational contribution to the free ene...

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“…U odnosu na DAF kokristal DAF/ADNP pokazuje izraženije eksplozivne osobine [89]. Sprovedena su teorijska istraživanja kokrstalnih eksploziva diacetone diperoxide (DADP)/1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB), DADP/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) i DADP/1,3,5-triiodo-2,4,6-trinitrobenzene (TITNB)u pravcu analize reakcija unutar kokristala koje utiču na osjetljivost simuliranih energetskih materijala.…”

Section: Kokristalni Eksplozivi Drugih Eksplozivaunclassified

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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Thermal decomposition of energetic materials. 61. Perfidy in the amino-2,4,6-trinitrobenzene series of explosives

Cited by 92 publications

References 8 publications

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

Co-crystal explosives-explosives improved characteristics

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