Seung Hyun Chung, Mechanical Engineering, The University of Michigan, 2024 G.G. Brown, 2350 Hayward Str., Ann Arbor, MI 48109-2125 and Angela Violi, Mechanical Engineering, Chemical Engineering, Biomedical Engineering, University of Michigan, 2350 Hayward Str., 2150 G.G. Brown, Ann Arbor, MI 48109-2125.
The transition from gas-phase species to solid particles is probably the least understood part of the soot formation process. The rate of particle growth not only determines the final soot mass, but it also influences other soot properties such as morphology and composition. The capability to follow the nucleation and growth of nanoparticles in flames is crucial to arrive at a quantitative understanding of soot formation in flames. In this work, we use atomistic and systematic coarse-graining molecular dynamics simulations to study the clustering of nanoparticles of different size and chemical composition in high temperature regimes. The goal of these approaches is to overcome the limitations in time and length scales of the atomistic simulations achieving a simpler description of the effective interactions. Particles with carbon numbers ranging from 60 to 400 are coarse-grained and MD simulations are carried out at different temperatures. The clustering behavior function of temperature and size is analyzed in the temperature range 500-200K.