Role of Spin-Triplet Polycyclic Aromatic Hydrocarbons in Soot Surface Growth.
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.
†Center for Combustion Energy, Tsinghua University, Meng Minwei Science Technology Building, Zhishan Road, Beijing 100084, China.|‡Key Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Tsinghua University, Mechanical Engineering Building, Tsinghua Road, Beijing 100084, China.
Hong-Bo
HB
Zhang
†Center for Combustion Energy, Tsinghua University, Meng Minwei Science Technology Building, Zhishan Road, Beijing 100084, China.|‡Key Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Tsinghua University, Mechanical Engineering Building, Tsinghua Road, Beijing 100084, China.
Xiaoqing
X
You
†Center for Combustion Energy, Tsinghua University, Meng Minwei Science Technology Building, Zhishan Road, Beijing 100084, China.|§Department of Mechanical and Aerospace Engineering, Princeton University, Olden Street, Princeton, New Jersey 08544, United States.
Chung K
CK
Law
HACA mechanism; combustion kinetics; soot surface growth; spin-triplet