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Updated: Apr 5, 2026

Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes
Published on: May 26, 2014
Role of Spin-Triplet Polycyclic Aromatic Hydrocarbons in Soot Surface Growth
Hong-Bo Zhang1,2, Xiaoqing You1,2, Chung K Law1,3
1†Center for Combustion Energy, Tsinghua University, Meng Minwei Science Technology Building, Zhishan Road, Beijing 100084, China.
Abstract:
Using density functional theory, a possible pathway of soot surface growth is studied in the low-temperature, postflame region in which spin-triplet polycyclic aromatic hydrocarbon (PAH) molecules with a small singlet-triplet energy gap react with unsaturated aliphatics such as acetylene via the carbon-addition-hydrogen-migration (CAHM) reaction. Results show that a PAH-core-aliphatic-shell structure is formed and the mass growth rate of this triplet soot surface growth reaction is one order of magnitude larger than that of the surface hydrogen-abstraction-carbon-addition (HACA) reaction at temperatures below 1500 K.
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