title: Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation.
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.
authors.affiliation: Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E., Salt Lake City, UT 84112-0850, USA.
authors.forename: Sergei
authors.initials: S
authors.lastname: Izvekov
authors.forename: Angela
authors.initials: A
authors.lastname: Violi
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
mesh_terms: D008958:Models, Molecular; D053758:Nanoparticles