- 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