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. (Figure Presented).
| Original language | English (US) |
|---|---|
| Pages (from-to) | 477-481 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 6 |
| Issue number | 3 |
| DOIs | |
| State | Published - Feb 5 2015 |
All Science Journal Classification (ASJC) codes
- General Materials Science
- Physical and Theoretical Chemistry