Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation

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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 C60 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.