Soot primary particle formation from multiscale coarse-grained molecular dynamics simulation |
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Authors: | Angela Violi |
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Institution: | Department of Mechanical Engineering, The University of Michigan, 2150 G.G. Brown, 2350 Hayward Street, Ann Arbor, MI 48109-2125, USA |
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Abstract: | A new multiscale coarse-graining procedure is used to study carbonaceous nanoparticle agglomeration in combustion environments. The computational methodology is applied to an ensemble of 10,000 nanoparticles (or effectively 2 million total carbon atoms) to simulate, for the first time, the agglomeration of carbonaceous nanoparticles using coarse-grained atomistic-scale information. In particular, with the coarse-graining approach we are able to assess the influence of nanoparticle morphology and temperature on the agglomeration process. The coarse-graining of the interparticle force field is accomplished applying a force-matching procedure to data obtained from trajectories and forces from all-atom MD simulations. The coarse-grained MD results show rich and varied clustering behaviors for different particle morphology and, in some cases, the formation of primary particles with a diameter around 15 nm are observed for the first time by molecular simulation techniques. |
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Keywords: | Molecular dynamics Coarse-graining Primary particles Soot |
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