Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

04 April 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Soot is formed resulting from incomplete combustion processes of fossil fuels and is one of the most abundant specie in the space. The early stages of soot formation are central to many ongoing studies in combustion research, but its inception and growth are still elusive and highly debated. Herein, molecular dynamic simulations with ab initio based neural network potentials were carried out to simulate the reaction process leading to the growth of PAHs and soot inception from small hydrocarbon reactants. The in silico simulation provided detailed information of reaction paths that revealed critical steps leading to the formation and growth of large PAHs. And the simulation results clearly showed that the formation and growth of possible soot inceptions are achieved through a series of reactions with small PAH radicals, particularly the two-ring PAH radicals rather than by direct combination of large polynuclear hydrocarbons.


Neural Network Potential
Moleculary Dynamic simulation
Polycyclic Aromatic Hydrocarbon


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.