- 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