A model of particle nucleation in premixed ethylene flames

D’Anna, Andrea; Sirignano, Mariano; Kent, John

doi:10.1016/j.combustflame.2010.04.019

Cited by 69 publications

(54 citation statements)

References 56 publications

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“…Dimerization occurs upon collision of planar PAHs with the empirical sticking probability that depends on the surface area and mass of the colliding particles [19]. A model suggested by D'Anna et al [20] aims to relate dimerization efficiency with dispersion forces and uses a sticking coefficient that is dependent on the interaction potential between colliding particles. The interaction potential is estimated through molecular mass and the Hamaker constant.…”

Section: Introductionmentioning

confidence: 99%

Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity

Lowe

Lai

Elvati

et al. 2015

Proceedings of the Combustion Institute

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Soot particles are a significant pollutant formed as the result of incomplete combustion. Particle nucleation significantly impacts the formation and morphology of soot particles, yet remains a key knowledge gap. To elucidate the process of nucleation, we have investigated the thermodynamic stability of dimers of polycyclic aromatic hydrocarbons (PAHs), towards developing a more comprehensive model for PAH clustering behavior. Using a computational methodology based on molecular dynamics and well-tempered Metadynamics, we quantified the impact of morphological parameters on homo-molecular dimerization, as well as the relative size of monomers on the stability of hetero-molecular dimers. The results illustrated the substantial impact of PAH mass and geometry on the stability of homo-molecular and hetero-molecular dimers at flame temperatures. In particular, dimer stability was found to depend most strongly on monomer mass, followed by solvent-accessible surface area. Additionally, heteromolecular dimer stability was found to be largely determined by the size of the smallest monomer. Identifying relationships between PAH morphology and thermodynamic stability is a significant step towards a more comprehensive understanding of the physical interactions between PAHs. Altogether, this work presents a framework for elucidating the clustering behavior of arbitrary PAHs and will greatly impact understanding and modeling of particle nucleation and growth.

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Section: Introductionmentioning

confidence: 99%

Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity

Lowe

Lai

Elvati

et al. 2015

Proceedings of the Combustion Institute

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“…Oxidation-induced fragmentation as described above has recently been incorporated into a Multi-Sectional model [33,[45][46][47][48] for particle evolution in flames which discretizes the combustion aerosol on the basis of the number of C and H-atoms and the morphology: single molecules, molecular clusters and primary particles, and particle aggregates. In contrast to other modeling approaches [49], the Multi-Sectional model is the only one that may account for both aggregate and primary particle fragmentation.…”

Section: Phenomenology Of Oxidation-induced Fragmentationmentioning

confidence: 99%

“…The kinetic mechanism of molecular growth and oxidation was based on the lumping of high-molecular-mass species by their number of C and H atoms and by their state of aggregation, i.e., single molecules, clusters of molecules (primary particles) and aggregates of primary particles, described in detail in previous publications [33,34]. The lumped scheme was coupled with a mechanism of oxidation and pyrolysis of the hydrocarbon fuels which was extensively validated in premixed and diffusion flame [33,34,[46][47][48].…”

Section: Multi Sectional Modelmentioning

confidence: 99%

Temperature and oxygen effects on oxidation-induced fragmentation of soot particles

Sirignano

Ghiassi

D’Anna

et al. 2016

Combustion and Flame

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In this work soot oxidation induced-fragmentation is modeled by using a Multi-Sectional approach. The model has been developed previously and applied successfully, confirming the role of oxidation-induced fragmentation in soot burnout under different combustion conditions. The Multi-Sectional model was used without further modification to understand the mechanism governing the oxidation-induced fragmentation of soot aggregates and particles by modeling particle size distributions (PSDs) previously measured in a two-stage burner under a wide range of temperature and in both fuel-lean and fuel-rich overall conditions. The model was able to reproduce the experimental data in all the investigated conditions both in terms of PSDs and total mass of oxidized particles.An analysis of model results suggested that when temperature decreased, small particles produced by oxidation-induced fragmentation could not be completely oxidized and, thus, could be emitted; on the other hand, when temperature increased, the global oxidation process was more effective and small particles were oxidized and reduced in number concentration.When studying fuel rich conditions, the model predicted that the local presence of a relevant oxygen concentration caused the oxidation-induced fragmentation mechanism, producing small particles, which could eventually be emitted.Finally, a sensitivity analysis was conducted on oxidation-induced fragmentation indicating that aggregate fragmentation controlled soot burnout whereas particle fragmentation was responsible for small particle formation. However, the sensitivity analysis also suggested that both mechanisms were needed for the correct prediction of the evolution of PSDs

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“…Sander et al [55] also proposed a sintering coalescence model and characteristic time for SiO 2 particles which imitates liquid behaviour. The model was further used by D'Anna et al [56] to predict soot particle formation and size distribution in premixed flames.…”

Section: Introductionmentioning

confidence: 99%

Understanding soot particle size evolution in laminar ethylene/air diffusion flames using novel soot coalescence models

Veshkini

Dworkin

Thomson

2016

Combustion Theory and Modelling

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Two coalescence models based on different merging mechanisms are introduced. The effects of the soot coalescence process on soot particle diameter predictions are studied using a detailed sectional aerosol dynamic model. The models are applied to a laminar ethylene/air diffusion flame, and comparisons are made with experimental data to validate the models. The implementation of coalescence models significantly improves the agreement of prediction of particle diameters with the experimental data. Sensitivity of the soot prediction to the coalescence parameters is analysed. Finally, an update to the coalescence model based on experimental observations of soot particles in the flame oxidation regions has been introduced to improve its predicting capabilities.

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A model of particle nucleation in premixed ethylene flames

Cited by 69 publications

References 56 publications

Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity

Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity

Temperature and oxygen effects on oxidation-induced fragmentation of soot particles

Understanding soot particle size evolution in laminar ethylene/air diffusion flames using novel soot coalescence models

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