Formation of incipient soot particles from polycyclic aromatic hydrocarbons

A reaxff molecular dynamics study

Qian Mao, Adri Van Duin, K. H. Luo

Research output: Contribution to conferencePaper

Abstract

In this study, we present the results from a series of ReaxFF molecular dynamics (MD) simulations to uncover the underlying mechanisms behind the nucleation and growth of incipient soot particles from polycyclic aromatic hydrocarbons (PAHs). PAHs, namely, naphthalene, anthracene, pyrene, coronene, ovalene and circumcoronene, are selected for ReaxFF MD simulations over a range of temperatures from 400 to 2500 K. Distinctive mechanisms of incipient soot formation are identified with respect to PAH mass and temperature. At low temperatures, all types of the above PAHs can nucleate into incipient soot particles in stacked structures due to physical interactions. With the increase of temperature, the possibility of physical nucleation decreases for each PAH. At moderate temperatures, it becomes difficult for these PAH monomers, except circumcoronene to grow into incipient soot particles. When the temperature increases to 2500 K, all the PAHs become chemically active, which not only leads to the formation of incipient soot particles but also takes the graphitization with the increase of the carbon-to-hydrogen (C/H) ratios in the particles. In addition to the formation of fullerene-like soot particles, stacked particles connected by ‘carbon bridges’ are also observed for large PAHs like coronene, ovalene and circumcoronene.

Original languageEnglish (US)
DOIs
StatePublished - Jan 1 2017
Event11th Asia-Pacific Conference on Combustion, ASPACC 2017 - Sydney, Australia
Duration: Dec 10 2017Dec 14 2017

Other

Other11th Asia-Pacific Conference on Combustion, ASPACC 2017
CountryAustralia
CitySydney
Period12/10/1712/14/17

Fingerprint

Soot
Polycyclic Aromatic Hydrocarbons
soot
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
Molecular dynamics
molecular dynamics
Temperature
Nucleation
Carbon
temperature
nucleation
Fullerenes
Graphitization
graphitization
Anthracene
carbon
Pyrene
Computer simulation
pyrenes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Energy Engineering and Power Technology
  • Fuel Technology
  • Chemical Engineering(all)

Cite this

Mao, Q., Van Duin, A., & Luo, K. H. (2017). Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A reaxff molecular dynamics study. Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia. https://doi.org/10.1016/j.carbon.2017.06.009
Mao, Qian ; Van Duin, Adri ; Luo, K. H. / Formation of incipient soot particles from polycyclic aromatic hydrocarbons : A reaxff molecular dynamics study. Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia.
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Mao, Q, Van Duin, A & Luo, KH 2017, 'Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A reaxff molecular dynamics study' Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia, 12/10/17 - 12/14/17, . https://doi.org/10.1016/j.carbon.2017.06.009

Formation of incipient soot particles from polycyclic aromatic hydrocarbons : A reaxff molecular dynamics study. / Mao, Qian; Van Duin, Adri; Luo, K. H.

2017. Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia.

Research output: Contribution to conferencePaper

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Mao Q, Van Duin A, Luo KH. Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A reaxff molecular dynamics study. 2017. Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia. https://doi.org/10.1016/j.carbon.2017.06.009