Combustion of Fuel JP8-1: Mechanism and Reaction Kinetics Based on ReaxFF MD

Liu, Yang; Wei, Xin; Sun, Weizhen; Zhao, Liang

doi:10.1021/acs.iecr.1c02931

Cited by 14 publications

(7 citation statements)

References 41 publications

(69 reference statements)

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“…This can be explained by the fact that the reaction rate constant of hydrogen dissociation determines the initial reaction time of hydrocarbon fuels. [ 53 ] Compared to DEE, more H‐abstraction reactions occurred due to the lower C‐H bond energy and the asymmetry of 1‐BuOH. Tran et al [ 22 ] also found that the ignition delay is shorter when BuOH is used as an additive in the combustion of n ‐butane.…”

Section: Resultsmentioning

confidence: 99%

Influence of n‐butanol and isomers on the combustion mechanisms of isooctane and coke formation based on ReaxFF simulation

et al. 2022

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Fuel additives play a significant role in enhancing the thermal stability of fuel combustion. The effect of additives on the combustion of hydrocarbon fuels and the combustion performances of isooctane with three different isomer additives, (n‐butanol (1‐BuOH), diethyl ether (DEE), and 2‐butanol(2‐BuOH)), and additive‐free isooctane were explored by ReaxFF simulation in this work. The simulation system was heated to 3000 K at a heating rate of 10 K/ps and kept stable at 3000 K. A variety of combustion products (e.g., small gas molecules and C1‐C8 hydrocarbon compounds) in each system were analyzed, and the reaction paths were speculated based on the computed trajectory. The simulation results showed that the CC bond scission reaction dominated the combustion process of the three additives. All three additives promote the formation of toxic carbonyl compounds such as formaldehyde, while the pure DEE additive has the best inhibition effect on the formation of the coke precursor, C2H2, C3H4, and C3H6. The pure 1‐BuOH additive can shorten the initial reaction time of the reactants. The effects of DEE/1‐BuOH additive on the combustion of isooctane were investigated to obtain a desirable additive mixture with good performance. The expansion of the DEE proportion (80%/20% DEF/1‐BuOH) shows a slightly better coke (C3H4 and C3H6) reduction effect, while the inhibition effect is not as obvious as that of a pure DEE additive.

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Section: Resultsmentioning

confidence: 99%

Influence of n‐butanol and isomers on the combustion mechanisms of isooctane and coke formation based on ReaxFF simulation

et al. 2022

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“…It is difficult for traditional simulation methods to obtain infrequent events, which usually occur on the microsecond or longer time scales . Thus, high-temperature MD simulation is very necessary and widely used. − The simulation pressure is set as 3.0 MPa, which is consistent with the experimental conditions. Both simulations ran for 10 ns with a time step of 0.1 fs.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Effect of Methanol Additives on Soot Inhibition during n-Decane Pyrolysis

Liu

Huo

Zhang

et al. 2022

Ind. Eng. Chem. Res.

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The soot emission during fuel pyrolysis is harmful to the human health, environment, and engine fuel efficiency. In this work, the effect of methanol addition on soot inhibition of n-decane pyrolysis was investigated both theoretically and experimentally. Thermal cracking and coking experiments of n-decane show that the coke mass decreases significantly with methanol addition. Molecular dynamics (MD) simulations indicate that the oxidative radicals (OH, HCO, and CH2OH) from the methanol additive will oxidize the key precursors (such as C2H2, C3H3, and C5H5) of polycyclic aromatic hydrocarbons (PAHs) to stable oxides. Six key reactions were determined and found to play a key role in inhibiting the soot formation. The corresponding kinetic parameters were calculated at the CCSD(T)/CBS level for kinetic simulations by adding to the CRECK model. The simulation results show that the mole fractions of C2H2, C3H3, C5H5, and BINs decrease significantly with methanol addition. It indicates that the methanol addition can inhibit the soot formation, which is in good agreement with the experimental findings. We hope that this comprehensive work can provide significant information for soot inhibition.

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“…The study [63][64][65][66][67][68][69][70] for further understanding the combustion properties of JP8-1 and designing new and more reasonable model substitutes. Zhao et al 63…”

Section: Pyrolysis and Combustion Mechanism Of Multi-components Of Av...mentioning

confidence: 99%

“…The study [63][64][65][66][67][68][69][70] of the aviation kerosene multi-component or alternative model can provide information on the influence of multi-component interaction on the overall fuel combustion, and then help improve the combustion kinetic model and mechanism of aviation kerosene.…”

Section: Pyrolysis and Combustion Mechanism Of Multicomponents Of Avi...mentioning

confidence: 99%

“…This work shows the important influence of the H/C ratio on fuel oxidation, and provides guidance for the selection of various components in aviation kerosene. Liu et al 66 simulated the combustion process of the model substitute of aviation kerosene JP8-1 composed of n -dodecane, n -tetradecane, isooctane, methylcyclohexane, m -xylene and tetralin, and explored the combustion mechanism and kinetics of JP8-1 aviation fuel. Table 1 lists the details of the alternative components and the path and combustion rate of the initial reaction.…”

Section: Pyrolysis and Combustion Mechanism Of Aviation Fuelsmentioning

confidence: 99%

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