| Abstract
| - A recently developed multiscale coarse-graining procedure [Izvekov, S.; Voth, G. A. J. Phys. Chem. B2005,109, 2469] is extended to derive coarse-grained models for nanoparticles. The methodology is applied to C60and to carbonaceous nanoparticles produced in combustion environments. The coarse-graining of theinterparticle force field is accomplished applying a force-matching procedure to data obtained from trajectoriesand forces from all-atom MD simulations. The CG models are shown to reproduce accurately the structuralproperties of the nanoparticle systems studied, while allowing for MD simulations of much larger self-assemblednanoparticle systems.
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