Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

Liu, Han; Liang, Jinhu; He, Ruining; Li, Xiaoxia; Mo, Zhaolan; Ren, Chunxing; An, Gi-Hong; Xu, Ximeng; Zheng, Zhe

doi:10.1016/j.combustflame.2021.111865

Cited by 32 publications

(17 citation statements)

References 40 publications

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“…Therefore, the ReaxFF molecular dynamics (MD) method enables researchers to comprehensively discover species and intermediates, especially those that are hard to detect with the current experimental techniques, and depict the reaction pathways between species with an intuitive visual presentation. Consequently, this method provides us new insights into the precise dynamics of complicated chemical events without a preset reaction pathway, which accords with the research on newly approved alternative fuels. , The ReaxFF MD method has been applied in soot and PAH formation studies of hydrocarbon fuels. − Our group has also studied the PAH formation and growth of butanol isomers with ReaxFF MD.…”

Section: Introductionmentioning

confidence: 75%

“…In addition, the corresponding density set was adjusted to maintain the same molar volumes of different cases. The relatively larger density set compared with the actual combustion environment is a strategy frequently used in ReaxFF MD simulations to balance the trade-off between an acceptable computing time and reasonable results. − …”

Section: Experimental Setup and Reaxff Simulation Detailsmentioning

confidence: 99%

“…Consequently, this method provides us new insights into the precise dynamics of complicated chemical events without a preset reaction pathway, which accords with the research on newly approved alternative fuels. 36,37 The ReaxFF MD method has been applied in soot and PAH formation studies of hydrocarbon fuels. 38−40 Our group 36 has also studied the PAH formation and growth of butanol isomers with ReaxFF MD.…”

Section: Introductionmentioning

confidence: 99%

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Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study

Zhang

Cheng

et al. 2022

Energy Fuels

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This paper demonstrates the effect of ammonia addition on soot formation co-firing with ethylene combined with reactive force field molecular dynamics simulations and experimental study. The effects of ammonia addition on soot propensity and polycyclic aromatic hydrocarbons (PAHS) evaluated from simulation results were consistent with the laser-induced incandescence/laser-induced fluorescence (LII/LIF) findings. By tracing the evolution of species and the visualization of reactions, the inhibitory mechanisms that occurred with the increased proportion of ammonia were revealed and embodied in the fuel decomposition stage and growth stage of PAHs and soot. In the fuel decomposition stage, the pools of aromatic hydrocarbon precursors weakened with the increase in the proportion of NH 3 and generated more nitrogen−carbon species, which continuously showed rising trends until the end of simulations. The overlap between the consumption of acetylene and the incipience of C 13+ and C 16+ species indicated that the strong inhibition on the growth of heavy PAHs was due in part to less acetylene generated. The snapshots of acetylene addition reactions with the PAH molecules in simulations provided further evidence for this result. The morphology of nanoparticles formed at 3 ns of simulations for 15 and 30% ammonia blending ratios was presented. The nitrogen atoms were mostly distributed at the edge sites of particles. The nitrogen− carbon molecules reacted with PAH-like molecules and mainly formed the edge sites of nanoparticles rather than becoming involved in establishing the internal skeleton of nanoparticles. In addition, with the increased proportion of ammonia, the nitrogen atom sites grabbed more active sites originally meant for hydrogen atoms, thus further inhibiting the growth of PAHs and soot.

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Section: Introductionmentioning

confidence: 75%

Section: Experimental Setup and Reaxff Simulation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study

Zhang

Cheng

et al. 2022

Energy Fuels

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“…The system energy is calculated using the ReaxFF CHO-2016 forcefield . Transferability of the adopted forcefield has been well demonstrated by applications to pyrolysis and combustion of different hydrocarbons, such as cyclohexanone and JP-10. , More descriptions of the formalism can be found in previous literatures about ReaxFF . The incorporated ChemTraYzer (CTY) module of ADF software, together with the individual ReacNetGenerator (RNG) package, is selected to process simulation trajectories .…”

Section: Methodsmentioning

confidence: 99%

Inhomogeneity Effects on Reactions in Supercritical Fluids: A Computational Study on the Pyrolysis of n-Decane

Wang

Liu

2022

JACS Au

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Supercritical fluids exhibit peculiar inhomogeneity, which strongly affects reaction behaviors in them. However, explanations for inhomogeneity and its effect on reactions are both ambiguous so far. Here, we provide an atomic-level understanding of inhomogeneity effects on reactions via the computational method, with the example of n -decane pyrolysis under supercritical conditions. We describe the characteristic pyrolysis behaviors through collective variable-driven hyperdynamics (CVHD) simulations and explain the inhomogeneity of supercritical n -decane as the coexistence of gas-like and liquid-like atoms by a trained machine learning classifier. Due to their specific local environment, the appearance of liquid-like atoms under supercritical conditions significantly increases the type and frequency of bimolecular reactions and eventually causes changes in product distributions. Future research with this method is expected to extend the effect of inhomogeneity on other reactions under supercritical conditions or other condensed phases.

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“…As one of the earliest branches of ReaxFF, the reaction force field related to combustion branch 14 has been continuously updated and expanded in recent years. In order to study the initial reaction of hydrocarbon gas phase at high temperature, Chenoweth et al 15 used reaction force fields [16][17][18][19] . Ashraf et al 20 developed the CHO-2016 force field based on the CHO-2008 force field, improving the range of applications and simulation accuracy of ReaxFF.…”

Section: Introductionmentioning

confidence: 99%

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

Chen

Li²,

Zhang

et al. 2023

Energy Adv.

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Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

Cited by 32 publications

References 40 publications

Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study

Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study

Inhomogeneity Effects on Reactions in Supercritical Fluids: A Computational Study on the Pyrolysis of n-Decane

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

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