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A fully integrated Kinetic Monte Carlo/Molecular Dynamics approach for the simulation of soot precursor growth | 2002 | Polycyclic aromatic hydrocarbon polymerization; Soot; KMC/MD; Kinetic Monte Carlo/Molecular Dynamics; Particle growth; Atomic-scale structure; Molecular Transformations; KMC; MD; Simulation; Kinetic mechanism | The emphasis in this paper is on presenting a new methodology, together with some illustrative applications, for the study of polycyclic aromatic hydrocarbon polymerization leading to soot, widely recognized as a very important and challenging combustion problem. The new code, named fully integrated... |