- Author
-
Schuetz, C. A.
|
Frenklach, M.
- Title
- Nucleation of Soot: Molecular Dynamics Simulations of Pyrene Dimerization.
- Coporate
- California Univ., Berkeley
Lawrence Berkeley National Laboratory, Berkeley, CA
- Book or Conf
- Combustion Institute, Symposium (International) on Combustion, 29th. Proceedings. Volume 29. Part 2. July 21-25, 2002,
Combustion Institute, Pittsburgh, PA,
Sapporo, Japan,
Chen, J. H.; Colket, M. D., Editors,
2307-2314 p.,
2002
- Keywords
-
combustion
|
soot
|
polycyclic aromatic hydrocarbons
|
soot formation
|
simulation
|
life (durability)
- Identifiers
- molecular dyanmics (MD); particle coagulation plays an important role in soot formation; molecular dynamics (MD) with on-the-fly quantum forces was used to investigate binary collisions between pyrene molecules; collisions of aromatic molecules; dimer lifelines; dimer lifetimes, calculated according to equation 2, for a range of numbers of internal rotational degrees of freedom (IRDF); results of the MD simulations demonstrate that pyrene dimerization is physically realistic in flame environments