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  • Title: Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation.
    Author: Izvekov S, Violi A, Voth GA.
    Journal: J Phys Chem B; 2005 Sep 15; 109(36):17019-24. PubMed ID: 16853168.
    Abstract:
    A recently developed multiscale coarse-graining procedure [Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469] is extended to derive coarse-grained models for nanoparticles. The methodology is applied to C(60) and to carbonaceous nanoparticles produced in combustion environments. 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 CG models are shown to reproduce accurately the structural properties of the nanoparticle systems studied, while allowing for MD simulations of much larger self-assembled nanoparticle systems.
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