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- W2915703610 abstract "Formation of carbon nanoparticles is an important type of complex non-equilibrium processes that require precise atomistic theoretical understanding. In this work, we consider the process of ultrafast cooling of pure carbon gas that results in nucleation of an onion-like fullerene. The model is based on molecular dynamics simulation with the interaction between carbon atoms described via a reactive ReaxFF model. We study the consecutive stages of fullerene-like nanoparticle formation and identify the corresponding temperature ranges. Analysis of hybridization and graphitization reveals the underlying microscopic mechanisms connected with rearrangements of dihedral angles and density changes." @default.
- W2915703610 created "2019-03-02" @default.
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- W2915703610 date "2019-04-01" @default.
- W2915703610 modified "2023-10-18" @default.
- W2915703610 title "Reactive molecular-dynamics study of onion-like carbon nanoparticle formation" @default.
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- W2915703610 doi "https://doi.org/10.1016/j.diamond.2019.01.019" @default.
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