Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation |
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Authors: | Izvekov Sergei Violi Angela Voth Gregory A |
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Institution: | Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E., Salt Lake City, UT 84112-0850, USA. |
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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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