Detonation of explosives containing boron and its organic derivatives

Akimova, L. N.; Apin, A. Ya.; Stesik, L. N.

doi:10.1007/bf00741190

Cited by 6 publications

(5 citation statements)

References 1 publication

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“…However, compounds having Al increase the D and ρ relatively much more than compounds having B. Aluminized explosives, in particular, had been thoroughly investigated as they were extensively employed. Hence, the results are consistent with the literature [30]. Thermal stability: Studying HOMO and LUMO demonstrates whether or not the reaction is feasible and the relative thermal stability of an individual molecule in the gas phase [1].…”

Section: Detonation Velocitysupporting

confidence: 90%

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

Şen¹,

Yüksel²

2016

Journal of the Turkish Chemical Society, Section A: Chemistry

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Abstract:The B3LYP/6-311++G(2df,2p) density functional theory (DFT) method was used to investigate the molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D) and detonation pressure (P), estimated by using Kamlet-Jacobs and literature equations, respectively. Total energies (Et), frontier orbital energy (EHOMO, ELUMO), energy gap (ΔELUMO-HOMO) and theoretical molecular density (ρ) were calculated with Spartan 14 software package program. It was shown that the presence of aluminum and boron atoms affects the good thermal stabilities. The results suggest that the composite RDX-Al, RDX-B derivatives have further detonation performance and higher density than RDX. RDX-Al derivatives appeared to be superior to RDX-B mixtures in terms of these parameters. These results provide information on the molecular design of new energetic materials.

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Section: Detonation Velocitysupporting

confidence: 90%

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

Şen¹,

Yüksel²

2016

Journal of the Turkish Chemical Society, Section A: Chemistry

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“…Currently, boron containing energetic materials have captured a great deal of attention in energetic materials research. [13][14][15][16][17][18][19][20][21] The addition of boron in both micro and nano sizes into energetic materials can increase the energy output effectively and improve the detonation properties due to its high heat of combustion (36.3 kJ mol À1 , 1.9 times than that of aluminum). [13][14][15][16][17][18][19][20][21] Thus, from the point of view of energy release during combustion, boron-and nitrogen-containing complexes could be a good choice for developing high energy materials.…”

Section: Introductionmentioning

confidence: 99%

Carbon-free energetic materials: computational study on nitro-substituted BN-cage molecules with high heat of detonation and stability

Zeng

Jiao

2018

RSC Adv.

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A new series of high-energy density materials (HEDMs) B 6 N 6 H 6Àn (NO 2 ) n (n ¼ 1-6) are studied at the M06-2X/6-311++G**, uB97XD/6-311++G** and B3LYP/6-311++G** levels. Analysis of the structural changes caused by substituting the NO 2 and the electronic structures, such as electron localization function (ELF), Wiberg bond index (WBI), charge transfer and bond dissociation energies (BDE), provide important insights into the essence of the chemical characteristics and stability. Moreover, the Born-Oppenheimer molecular dynamic (BOMD) simulation is performed to verify their stability, which suggests that only the BN-cage derivatives with one and two nitro groups bonding with boron atoms (NO 2 -1-1 and NO 2 -2-1) can remain stable under ambient conditions. To predict the detonation performance and sensitivity of these two stable BN-cage energetic molecules accurately, the density, gas phase enthalpy of formation, enthalpy of sublimation, detonation performance, impact sensitivity and BDE are calculated systematically. The calculation results show that both NO 2 -1-1 and NO 2 -2-1 have a higher heat of detonation, higher value of h 50 , and larger BDE of trigger bonds than CL-20.

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“…The detonation performance was calculated with Cheetah 2.0 program package [38]. To check the suitability of Cheetah 2.0 code to calculate boron based explosives the experimental results from references [14,21] were repeated. They give very good agreement with the detonation velocities (AE 2 %) but seem to underestimate the detonation pressures (À25 %).…”

Section: Methodsmentioning

confidence: 99%

“…In 1972 Akimova et al however unaware of then partly classified results of Mader's work investigated the performance of a series of mixtures based on PETN and boron as well as tetranitromethane and borazine, B 3 N 3 H 6 [21]. The results are listed as well in Table 1.…”

Section: Introductionmentioning

confidence: 99%

Boron‐Based High Explosives

Koch¹,

Klapötke

2012

Propellants Explo Pyrotec

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The detonation velocity, detonation pressure, and cylinder expansion energy of a series of boron compounds including nitroalkylborates, and mixed amino-nitrosusbtituted borazines, borazenes, iminoboranes, and azaboridines were calculated with Cheetah 2.0. The detonation velocity of the boron compounds is always superior to the allcarbon analogues at the corresponding densities. Nitrosubstituted boron compounds bearing amino groups instead of hydrogen display even higher performance.

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Detonation of explosives containing boron and its organic derivatives

Cited by 6 publications

References 1 publication

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

Carbon-free energetic materials: computational study on nitro-substituted BN-cage molecules with high heat of detonation and stability

Boron‐Based High Explosives

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