Study on soot evolution under different hydrogen addition conditions at high temperature by ReaxFF molecular dynamics

Zhao, Jie; Lin, Yu-Yu; Huang, Kai; Gu, Mingyan; Lu, Kun; Chen, Ping; Wang, Yang; Zhu, Bencheng

doi:10.1016/j.fuel.2019.116677

Cited by 25 publications

(2 citation statements)

References 58 publications

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“…To build a comprehensive data set of PAHs, we exanimated a large number of publications about soot particles mostly in the last ten years, but potential structures with S and N elements are excluded to simplify our analysis in the bandgap. In this work, we selected 323 PAHs ranging from 6 up to 96 carbon numbers (Lafleur et al, 1993;Elvati and Violi, 2013;Kislov et al, 2013;Lowe et al, 2015;Johansson et al, 2016;Zhang et al, 2016;Johansson et al, 2017;Adamson et al, 2018;Kholghy et al, 2018;Li et al, 2018;Commodo et al, 2019;Elvati et al, 2019;Giaccai and Miller, 2019;Kozliak et al, 2019;Schulz et al, 2019;Zhang, 2019;Frenklach and Mebel, 2020;Gavilan Marin et al, 2020;Gentile et al, 2020;Leon et al, 2020;Michelsen, 2020;Pascazio et al, 2020;Saldinger et al, 2020;Zhao et al, 2020;Chen et al, 2021;Shi et al, 2021;Wang et al, 2021). The molecular structures are all included in Supplementary Table S1 (see Supplementary Material).…”

Section: Methodsmentioning

confidence: 99%

HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation

Chu

Chen

et al. 2021

Front. Mech. Eng.

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A large number of PAH molecules is collected from recent literature. The HOMO-LUMO gap value of PAHs was computed at the level of B3LYP/6-311+G (d,p). The gap values lie in the range of 0.64–6.59 eV. It is found that the gap values of all PAH molecules exhibit a size dependency to some extent. However, the gap values may show a big variation even at the same size due to the complexity in the molecular structure. All collected PAHs are further classified into seven groups according to features in the structures, including the types of functional groups and the molecular planarity. The impact of functional groups, including –OH, –CHO, –COOH, =O, –O– and –CnHm on the bandgap is discussed in detail. The substitution of ketone group has the greatest reduction on the HOMO-LUMO gap of PAH molecules. Besides functional groups, we found that both local structure and the position of five-member rings make critical impacts on the bandgap via a detailed analysis of featured PAHs with unexpected low and high gap values. Among all these factors, the five-member rings forming nonplanar PAHs impact the gap most. Furthermore, we developed a machine learning model to predict the HOMO-LUMO gaps of PAHs, and the average absolute error is only 0.19 eV compared with the DFT calculations. The excellent performance of the machine learning model provides us an accurate and efficient way to explore the band information of PAHs in soot formation.

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Section: Methodsmentioning

confidence: 99%

HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation

Chu

Chen

et al. 2021

Front. Mech. Eng.

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“…A numerical study of soot formation was managed with CH 4 and C 2 H 4 as initial fuel and O 2 as oxidant by ReaxFF MD [8][9][10]. The main work was to explore the effect of H 2 on the reactant components and soot formation of CH 4 -C 2 H 4 binary fuel.…”

Section: Introductionmentioning

confidence: 99%

Soot formation in methane-ethylene binary fuel combustion with hydrogen addition

Wang

Cao

2022

J. Phys.: Conf. Ser.

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A numerical investigation of soot formation was conducted by applying the reactive molecular dynamics, and the chemical effect of H2 addition on the soot formation was explored. It was found that a higher initial methane ratio under the same hydrogen doping ratio could accelerate the rate of methane consumption and hydrogen generation As the proportion of methane in the methane-ethylene binary fuel increased, the chemical effect of H2 on the carbon number of the largest soot particles gradually weakened. Quantitative analysis showed that there was almost no coupling effect of hydrogen addition in the methane-ethylene binary fuel.

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Study on the formation process of soot from 2,5-dimethylfuran pyrolysis by ReaxFF molecular dynamics

Zhang

et al. 2023

J Therm Anal Calorim

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Study on soot evolution under different hydrogen addition conditions at high temperature by ReaxFF molecular dynamics

Cited by 25 publications

References 58 publications

HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation

HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation

Soot formation in methane-ethylene binary fuel combustion with hydrogen addition

Study on the formation process of soot from 2,5-dimethylfuran pyrolysis by ReaxFF molecular dynamics

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