A Coarse-Grained Molecular Dynamics Study of Carbon Nanoparticle Aggregation.

A multiscale coarse-graining procedure is used to study carbonaceous nanoparticle assembly. The computational methodology is applied to an ensemble of 10 000 nanoparticles (or effectively 2 million total carbon atoms) to simulate the agglomeration of carbonaceous nanoparticles using coarse-grained atomistic-scale information. In particular, with the coarse-graining approach, we are able to assess the influence of nanoparticle morphology and temperature on the agglomeration process. 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 molecular dynamics simulation. The coarse-grained molecular dynamics results show rich and varied clustering behaviors for different particle morphologies. They are shown to reproduce accurately the structural properties of the nanoparticles systems studied, while allowing for molecular dynamics simulations of much larger self-assembled nanoparticles systems.