Towards a detailed soot model for internal combustion engines

Mosbach, Sebastian; Kraft, Markus; Zhang, Hongzhi R.; Kubo, Shuichi; Kim, Kyoung-Oh

doi:10.1007/bf03226953

Cited by 19 publications

(15 citation statements)

References 12 publications

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“…The average number of molecules found in stacks within the clusters was found to be 3.85 and 2.78 for the coronene and pyrene clusters respectively indicating that larger PAHs will tend to adopt more crystalline arrangements. The separation between molecular planes for both clusters was found to vary between 3.4-3.6Å, depending on the number of molecules in a given stack, and this compares to a layer separation of 3.5Å for diesel soot [24] and 3.35Å for graphite. Whilst the experimental HR-TEM images indicate the presence of PAH structures much larger than coronene, we note that there are similarities in the type of structure seen and the layer separations between stacked PAH molecules.…”

Section: Molecular Clustersmentioning

confidence: 88%

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Modelling the internal structure of nascent soot particles

Totton

Chakrabarti

Misquitta

et al. 2010

Combustion and Flame

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130

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Section: Molecular Clustersmentioning

confidence: 88%

“…Indicated are length scales of structures within a primary particle [24] Figure 3: Comparison of TEM-style projection for a coronene cluster with the experimental HR-TEM of a soot aggregate volume, generally obtained from crystallographic data. The radii for hydrogen and carbon were taken from ref.…”

mentioning

confidence: 99%

Modelling the internal structure of nascent soot particles

Totton

Chakrabarti

Misquitta

et al. 2010

Combustion and Flame

Self Cite

130

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“…The most widely accepted mechanism for modeling soot particle inception is the irreversible dimerization of two PAH due to π-π interactions, with the smallest dimerizing PAH being pyrene, due to its thermal stability. [16][17][18][19] Experiments have shown that the size distribution of soot particles in flames exhibits a bimodal behavior, 20 which may be well reproduced by assuming physical dimerization as the soot inception step. 21,22 Furthermore, experimental evidence of excimers of aromatic aggregates in flames suggests that physical dimerization plays a role.…”

Section: Introductionmentioning

confidence: 99%

A Theoretical Multiscale Approach to Study the Initial Steps Involved in the Chemical Reactivity of Soot Precursors

et al. 2019

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In the present study bond formation reactions between soot precursors and their role in the soot inception process is investigated. The soot precursors were generated in macroscopic detailed gas-phase kinetic calculations and according to certain criteria introduced in simulation boxes to model bond formation between soot precursor molecules with reactive force field molecular dynamics modeling. The impacts of temperature, fuel mixture and equivalence ratio have been investigated on the rate and structure of the newly formed molecules. The resulting structures compare well to previously reported experimental results. Furthermore, the bond formation rate between PAH is found to be linearly correlated with the temperature at which the PAH precursors are generated, while fuel and equivalence ratio do not have a direct impact on the reaction rate. The generated growth structures are lumped in: 1) directly linked, 2) aliphatically linked and 3) pericondensed polycyclic hydrocarbons. It is found that the amount of aliphatically linked PAH increases with the amount of aliphatic content of fuel mixture. Finally, a reaction scheme is presented displaying the most representative reaction pathways to form growth structures in each lumping class and their eventual interconversion. The present work -that applies a combined approach of macroscopic gas-phase kinetic calculations and atomistic reactive force field simulations -offers a good alternative to obtain structural differences of nascent soot for a broad range of thermodynamic conditions and detailed reaction mechanisms for soot inception process.

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“…At the same time, the development and refinement of solution methodologies for population balance problems continues vigorously in all areas of particle science including colloids and polymers [1][2][3] , aerosols [4][5][6][7] , and powders. 8 Such population models have been extensively used to design and control chemical and biological processes;…”

Section: Introductionmentioning

confidence: 99%