Combustion Phenomena of Boron Containing Propellants

Eckl, Wilhelm; Eisenreich, Norbert; Liehmann, W.; Menke, Klaus; Rohe, Th.; Weiser, Volker

doi:10.1615/intjenergeticmaterialschemprop..v4.i1-6.830

Cited by 2 publications

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“…Therefore, boron has potential applications as an advanced fuel in propulsion systems . During the burning of boron-containing propellants, some portions of boron are oxidized to boron oxide releasing a large amount of energy, while some boron nitride (BN) is formed. , …”

Section: Introductionmentioning

confidence: 99%

“…4 During the burning of boron-containing propellants, some portions of boron are oxidized to boron oxide releasing a large amount of energy, while some boron nitride (BN) is formed. 5,6 As an important molecule in atmospheric chemistry, nitrous oxide (N 2 O) has also received considerable attention and interest. In the chemical industry, nitrous oxide is an effective oxidation agent.…”

Section: Introductionmentioning

confidence: 99%

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Characterization of the BNNO Radical

Cheng

Simmonett

Evangelista

et al. 2010

J. Chem. Theory Comput.

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The cyclic, trans, and cis BNNO molecules and the two isomerization reactions on their doublet electronic states potential energy surface (PES) are systematically investigated. Ab initio self-consistent field, complete active space self-consistent field, coupled cluster with single and double excitations (CCSD), and CCSD including perturbative triple excitations [CCSD(T)] quantum mechanical techniques are employed, in conjunction with Dunning's correlation consistent polarized valence basis sets (cc-pVXZ and aug-cc-pVXZ, where X = D, T, and Q). All stationary points located on the doublet PES lie within 19 kcal mol(-1) of the global minimum cyclic isomer at the aug-cc-pVQZ CCSD(T) level of theory. The cyclic and trans minima are separated by 2.4 kcal mol(-1) with an interconversion barrier (cyclic → TS2 → trans) of 18.3 kcal mol(-1); the trans and cis isomers are separated by 10.4 kcal mol(-1) with a barrier (trans → TS1 → cis) of 10.4 kcal mol(-1). The dissociation energies BNNO (X̃ (2)A') → B ((2)Pu) + NNO (X̃ (1)Σ(+)) for the cyclic, trans, and cis isomers are predicted to be 39.7, 37.3, and 27.0 kcal mol(-1), respectively. The diatomic fragment dissociation energies BNNO (X̃ (2)A') → BN (X (3)Π) + NO (X (2)Σ(+)) for the three isomers are determined to be 50.7, 48.4, and 38.0 kcal mol(-1), respectively. Additionally, fundamental vibrational frequencies are computed for the cyclic and trans isomers through application of second-order vibrational perturbation theory (VPT2) at the cc-pCVTZ CCSD(T) level of theory. Comparison of the resulting vibrational frequencies and their isotopic shifts with those determined experimentally by Wang and Zhou yields the surprising result that the B ((2)Pu) + NNO (X̃ (1)Σ(+)) reaction leads to formation of the trans isomer. The latter structure is not the global minimum, rather the second lowest lying isomer. This apparent disparity is rationalized by detailed examination of the PES describing this reaction.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Characterization of the BNNO Radical

Cheng

Simmonett

Evangelista

et al. 2010

J. Chem. Theory Comput.

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“…During the burning of boron-containing propellant, some portions of boron are oxidized to boron oxide by releasing a lot of energy, while some are taken into reaction by forming boron nitride (BN) [2,3]. From a thermodynamic point of view, the formation reactions of both BN and B 2 O 3 are exothermic.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculation of BN Generation from Boron and Nitrogen Oxides

Wang

Zhang

et al. 2004

Propellants Explo Pyrotec

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Boron Nitride (BN) is one of the products produced in the burning of boron-containing propellant. A possible reaction mechanism for the reactions of boron and nitrogen oxides (NO, NO 2 , N 2 O) has been studied using the G2MP2 method. The BN product can be formed in the reactions of B( 4 P) with NO, NO 2 and N 2 O. Among these three reactions, B( 4 P) þ NO 2 and B( 4 P) þ N 2 O are 181.42 kJ/mol and 160.92 kJ/mol more-exothermic than the B( 4 P) þ NO reaction. The barrier heights from intermediates to transition states are 64.85 kJ/mol and 111.75 kJ/mol for B( 4 P) þ NO 2 and B( 4 P) þ N 2 O, respectively. However, in the reaction B( 4 P) þ NO , the transition from intermediate to product (IM3 ! BN þ O) is very endothermic by 420.70 kJ/mol. So B( 4 P) þ N 2 O ! BN þ NO and B( 4 P) þ NO 2 ! BN þ O 2 are more likely reactions to generate BN than B( 4 P) þ NO ! BN þ O.

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Combustion Phenomena of Boron Containing Propellants

Cited by 2 publications

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Characterization of the BNNO Radical

Characterization of the BNNO Radical

Ab Initio Calculation of BN Generation from Boron and Nitrogen Oxides

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