Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation

TitleSystematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation
Publication TypeJournal Article
Year of Publication2005
AuthorsIzvekov, S, Violi, A, Voth, GA
JournalJ Phys Chem B
Volume109
Pagination17019-24
KeywordsModels, Molecular *Nanoparticles
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.

DOI10.1021/jp0530496