A DFT study on the thermal cracking of JP-10

Yue, Lei; Qin, Xiaomei; Lü, Xiaoxing; Fang, Wenjun

doi:10.1007/s00894-013-2029-z

Cited by 11 publications

(6 citation statements)

References 37 publications

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“…6b is C1-C2 → C7-C10 → C8-C9 and the H attached to C6 shifts to C2 before the cleavage of C7-C10 bond. These reaction steps are also found in DFT calculations [20]. discovered in many studies [6,7,12,14,17].…”

Section: Effects Of Fgs Addition On Jp-10 Oxidationsupporting

confidence: 67%

“…The initial step of decomposition for every single JP-10 molecule in the systems of JP-10 pyrolysis and its mixture with FGS is presented in Table 1 and the corresponding time of occurrence is given. The JP-10 pyrolysis has been well studied by both experiment [12][13][14] and numerical modelling [17,19,20,46] before, so this section focuses on the analysis of effects of FGS addition on the JP-10 pyrolysis. In consistency with Ashraf and van Duin's [39] and the initiation of these 4 JP-10 molecules all occurs earlier than the first JP-10 decomposition without FGS.…”

Section: Effects Of Fgs Addition On Jp-10 Pyrolysismentioning

confidence: 99%

“…The operational conditions for use of JP-10 as a fuel in pulse-detonation engines can reach up to 2500 K and 100 bar [5]. Because of its broad applications and superior qualities, numerous experimental [2,[6][7][8][9][10][11][12][13][14] and theoretical [5,[15][16][17][18][19][20][21] studies have been reported for the pyrolysis and oxidation of JP-10. However, one problem of JP-10 and many other liquid hydrocarbon fuels, is that the slow ignition and combustion kinetics could lead to poor performance for applications like pulse-detonation engines or ramjets [1].…”

Section: Introductionmentioning

confidence: 99%

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Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

Feng

Jiang

Mao

et al. 2019

Fuel

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Section: Effects Of Fgs Addition On Jp-10 Oxidationsupporting

confidence: 67%

Section: Effects Of Fgs Addition On Jp-10 Pyrolysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

Feng

Jiang

Mao

et al. 2019

Fuel

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“…Chenoweth et al [13] used a reactive force field (ReaxFF) to identify major initial decomposition pathways including (a) a path leading to the formation of ethene and a C8 hydrocarbon and (b) a path producing two C5 hydrocarbons. Various reactions paths have also been studied by Yue et al [14] using the M06-2X functional. Recent work by Magoon et al [15] focused on calculating energy barriers for intramolecular disproportionation reactions that are important during the pyrolysis of JP-10.…”

Section: Introductionmentioning

confidence: 97%

JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation

Gao

Vandeputte

Yee

et al. 2015

Combustion and Flame

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a b s t r a c tThis work presents shock tube experiments and kinetic modeling efforts on the pyrolysis and combustion of JP-10. The experiments were performed at 6-8 atm using 2000 ppm of JP-10 over a temperature range of 1000-1600 K for pyrolysis and oxidation equivalence ratios from 0.14 to 1.0. This work distinguishes itself from previous studies as GC/MS was used to identify and quantify the products within the shocked samples, enabling the tracking of product yield dependence on equivalence ratio as well as identifying several new intermediates that form during JP-10's decomposition. A detailed, comprehensive model of JP-10's combustion and pyrolysis kinetics was constructed with the help of RMG, an open-source reaction mechanism generation software package. The resulting model, which includes 691 species reacting in 15,518 reactions, was extensively validated against the shock tube experimental dataset as well as newly published flow tube pyrolysis data from Ghent. Most of the important rate coefficients were computed using quantum chemistry. The model succeeds in identifying all major pyrolysis and combustion products and captures key trends in the product distribution. Simulated ignition delays agree within a factor of 4 with most experimental ignition delay data gathered from literature. The presented experimental work and modeling efforts yield new insights on JP-10's complex decomposition and oxidation chemistry and identify key pathways towards aromatics formation.

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“…The single-component hydrocarbon fuel Jet Propellant-10 (JP-10) is used in detonation engines, missiles, and supersonic combustion ramjets, where a fuel is required to have high thermal stability, high-energy density, and low freezing point. Because of its broad applications, the principal constituent of JP-10, tricyclo[5.2.1.0 , ]decane ( exo -tetrahydrodicyclopentadiene; exo -TCD; C 10 H 16 ; Figure ), has attracted significant attention of researchers, and numerous experimental, theoretical, and modeling studies of its pyrolysis and combustion have been reported in the literature. − A detailed overview on the JP-10 studies was provided in our recent publication, and here we only briefly reiterate its key points.…”

Section: Introductionmentioning

confidence: 99%

A Theoretical Study of Pyrolysis of exo-Tetrahydrodicyclopentadiene and Its Primary and Secondary Unimolecular Decomposition Products

2018

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Theoretical calculations of the rate constants and product branching ratios in the pyrolysis of exo-tetrahydrodicyclopentadiene (JP-10) and its initial decomposition products at combustion-relevant pressures and temperatures were performed and compared to the experimental results from the recently reported molecular beam photoionization mass spectrometry study of the pyrolysis of JP-10 ( Zhao et al. Phys. Chem. Chem. Phys. 2017 , 19 , 15780 - 15807 ). The results allow us to quantitatively assess the decomposition mechanisms of JP-10 by a direct comparison with the nascent product distribution-including radicals and thermally labile closed-shell species-detected in the short-residence-time molecular beam photoionization mass spectrometry experiment. In accord with the experimental data, the major products predicted by the theoretical modeling include methyl radical (CH), acetylene (CH), vinyl radical (CH), ethyl radical (CH), ethylene (CH), allyl radical (CH), 1,3-butadiene (CH), cyclopentadienyl radical (CH), cyclopentadiene (CH), cyclopentenyl radical (CH), cyclopentene (CH), fulvene (CH), benzene (CH), toluene (CH), and 5-methylene-1,3-cyclohexadiene (CH). We found that ethylene, allyl radical, cyclopentadiene, and cyclopentenyl radical are significant products at all combustion-relevant conditions, whereas the relative yields of the other products depend on temperature. The most significant temperature trends predicted are increasing yields of the C2 and C4 species and decreasing yields of the C1, C6, and C7 groups with increasing temperature. The calculated pressure effect on the rate constant for the decomposition of JP-10 via initial C-H bond cleavages becomes significant at temperatures above 1500 K. The initially produced radicals will react away to form closed-shell molecules, such as ethylene, propene, cyclopentadiene, cyclopentene, fulvene, and benzene, which were observed as the predominant fragments in the long-residence-time experiment. The calculated rate constants and product branching ratios should prove useful to improve the existing kinetic models for the JP-10 pyrolysis.

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A DFT study on the thermal cracking of JP-10

Cited by 11 publications

References 37 publications

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation

A Theoretical Study of Pyrolysis of exo-Tetrahydrodicyclopentadiene and Its Primary and Secondary Unimolecular Decomposition Products

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