AVS 49th International Symposium
    Surface Engineering Monday Sessions
       Session SE+NS-MoA

Paper SE+NS-MoA4
Computational Studies of Gas-Phase Growth of Soot Nanoparticles Using Fully-Integrated Integrated Molecular Dynamics and Kinetic Monte Carlo Methods

Monday, November 4, 2002, 3:00 pm, Room C-111B

Session: Nanoparticle and Nanofiber Surface Technologies
Presenter: A. Kubota, Lawrence Livermore National Laboratory
Authors: A. Kubota, Lawrence Livermore National Laboratory
W.J. Pitz, Lawrence Livermore National Laboratory
C.K. Westbrook, Lawrence Livermore National Laboratory
Correspondent: Click to Email
Combustion under fuel-rich gas conditions leads to the formation of soot nanoparticles. We study this process of carbon nanoparticle formation through the use of fully-integrated kinetic Monte Carlo and molecular dynamics methods. Rule-based polymerizatio n and gas-surface kinetics are used in the chemical kinetic mechanism. This mechanism includes competitive H-abstraction and H-addition, as well as carbon-species addition, termination and cyclodehydrogenation and ring-closure reactions. We demonstrate that nanoparticle structure, morphology and rates are strongly coupled to the chemical kinetics as well as the gas-phase conditions. We compare modeling results with available experimental measurements.