- Author
-
Violi, A.
|
Kubota, A.
|
Truong, T. N.
|
Pitz, W. J.
|
Westbrook, C. K.
|
Sarofim, A. F.
- Title
- Fully Integrated Kinetic Monte Carlo/Molecular Dynamics Approach for the Simulation of Soot Precursor Growth.
- Coporate
- Utah Univ., Salt Lake City
Lawrence Livermore National Laboratories, Livermore, 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,
2343-2349 p.,
2002
- Keywords
-
combustion
|
soot
|
polycyclic aromatic hydrocarbons
|
polymerization
|
simulation
|
reaction kinetics
|
sampling
- Identifiers
- Kinetic Monte Carlo/Molecular Dynamics (KMC/MD); study of polycyclic aromatic hydrocarbon polymerization leading to soot, widely recognized as a very important and challenging combustion problem; development of a new tool for examining the molecular transformations that occur in combustion conditions during the transition from gas-phase precursors to soot particles; algorithmic approach; results using quantum chemical approach; results using hybrid Monte Carlo Method