Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

Chenoweth, Kimberly; Duin, Adri C. T. van; Dasgupta, Sanjoy; Goddard, William A.

doi:10.1021/jp8081479

Cited by 225 publications

(218 citation statements)

References 29 publications

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“…The parameterisation by Chenoweth et al (2008), originally developed for the high-temperature gas-phase oxidation of hydrocarbons, was adopted for this work. It has been used in various studies for simulating the thermal decomposition of hydrocarbon and carbohydrate compounds (Chenoweth et al 2009;Jiang et al 2009;Desai et al 2011;Salmon et al 2009a, b;Wang et al 2011;Liu et al 2011a;Cheng et al 2012). The uncertainties related to the ReaxFF approach in general, and the parameterisation by Chenoweth et al in particular, are acknowledged.…”

Section: Molecular Dynamics Set-upmentioning

confidence: 99%

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

Paajanen

Vaari

2017

Cellulose

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The kinetics and products of cellulose pyrolysis can be studied using large-scale molecular dynamics simulations at high temperatures, where the reaction rates are high enough to make the simulation times practical. We carried out molecular dynamics simulations employing the ReaxFF reactive force field to study the initial step of the thermal decomposition process. We gathered statistics of simulated reactive events at temperatures ranging from 1400 to 2200 K, considering cellulose molecules with different molecular weights and initial conformations. Our simulations suggest that, in gas-phase conditions at these high temperatures, the decomposition occurs primarily through random cleavage of the b(1 ? 4)-glycosidic bonds, for which we obtained an activation energy of (171 ± 2) kJ mol -1 and a frequency factor of 1:07 AE 0:12 ð ÞÂ10 15 s -1 . We did not observe dependency of the kinetic parameters on the molecular weight or initial conformation. Some of the decomposition reactions involved the release of low-molecular-weight products. Excluding radicals, the most commonly observed species were glycolaldehyde, water, formaldehyde and formic acid. Many of our observations are supported by the existing experimental and theoretical knowledge. We did not, however, observe the formation of levoglucosan, which is the dominant product in conventional pyrolysis experiments at much lower temperatures. This is understandable, since the high temperatures can force the dominance of radical reactions over pericyclic reactions. Nevertheless, our results support further use of ReaxFF-based molecular dynamics simulations in the study of cellulose pyrolysis.

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Section: Molecular Dynamics Set-upmentioning

confidence: 99%

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

Paajanen

Vaari

2017

Cellulose

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“…In an attempt to mitigate biases arising from an ordered initial state, random positions give the system a fluid-like initial state. Quenched molecular dynamics simulations were performed from an initial temperature of 3500 K to a final temperature of 3000 K. The use of temperature ranges higher than used in experiment is a common approach in ReaxFF studies to bring reaction kinetics into a time scale accessible in molecular simulation [70,75,76]. This temperature range is near the phase transition from liquid carbon to graphite at low pressures reported by experiment [77,78].…”

Section: Quenched Molecular Dynamics Simulationsmentioning

confidence: 99%

An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

Thompson

Dyatkin

Wang

et al. 2017

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Abstract:We report a novel atomistic model of carbide-derived carbons (CDCs), which are nanoporous carbons with high specific surface areas, synthesis-dependent degrees of graphitization, and well-ordered, tunable porosities. These properties make CDCs viable substrates in several energy-relevant applications, such as gas storage media, electrochemical capacitors, and catalytic supports. These materials are heterogenous, non-ideal structures and include several important parameters that govern their performance. Therefore, a realistic model of the CDC structure is needed in order to study these systems and their nanoscale and macroscale properties with molecular simulation. We report the use of the ReaxFF reactive force field in a quenched molecular dynamics routine to generate atomistic CDC models. The pair distribution function, pore size distribution, and adsorptive properties of this model are reported and corroborated with experimental data. Simulations demonstrate that compressing the system after quenching changes the pore size distribution to better match the experimental target. Ring size distributions of this model demonstrate the prevalence of non-hexagonal carbon rings in CDCs. These effects may contrast the properties of CDCs against those of activated carbons with similar pore size distributions and explain higher energy densities of CDC-based supercapacitors.

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“…Because of the importance of JP-10 fuel in Pulse Detonation Engine (PDE) applications, a comprehensive study of flame acceleration and deflagration to detonation transition (DDT) in JP-10 liquid drop/air mixtures was performed [4]. Although many research studies on JP-10 liquid drop/air [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] explosion and gaseous JP-10/air detonation [21] have been carried out, very little explosibility information on gaseous JP-10/air mixtures is available in the literature.…”

Section: Introductionmentioning

confidence: 99%

Explosion Parameters of Gaseous JP-10/Air Mixtures

Zhang¹,

Li²

2016

Cent. Eur. J. Energ. Mater.

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This paper describes flammability measurements and data on the missile fuel, JP-10. The measurements include maximum explosion pressure, maximum rate of pressure rise and limiting flammability concentrations. Through a series experiments, the influences of the concentration of gaseous JP-10 in air on the explosion pressure and on the rate of explosion pressure rise have been analyzed, and the results are discussed. The explosion pressure of gaseous JP-10/air mixtures reached their highest values within the studied range at a concentration of 1.88%. The variation trends in the explosion pressure and the rate of pressure rise of gaseous JP-10/air mixtures with volume % appear similar. When the volume % of gaseous JP-10 lies in the range 0.5-1.8%, the explosion pressure and the rate of pressure rise for gaseous JP-10/air mixtures increase with the volume %, while in the range 1.8-5% these parameters decrease with the volume %. The flammability limits of gaseous JP-10/air mixtures are near those of gaseous n-decane/air mixtures. However, the maximum explosion pressure and the maximum rate of pressure rise of gaseous JP-10/air mixtures are much higher than those of gaseous n-decane/air mixtures.

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Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

Cited by 225 publications

References 29 publications

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

Explosion Parameters of Gaseous JP-10/Air Mixtures

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