On the crystallization of polymer composites with inorganic fullerene-like particlesElectronic Supplementary Information (ESI) available: molecular dynamics movies for the behavior of a drop of pure PE-like melt (movie1, free13_small.avi) and that with an embedded triple-walled MoS2 fullerene-like particle (movie2, part12_small.avi) during NVT annealing at 300 K. See DOI: 10.1039/c2cp40142h

• Main Authors: Enyashin, Andrey N, Glazyrina, Polina Yu
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp40142h

The effect of a sulfide fullerene-like particle embedded into a polymer has been studied by molecular dynamics simulations on the nanosecond time scale using a mesoscopic Van der Waals force field evaluated for the case of a spherical particle. Even in this approach, neglecting the atomistic features of the surface, the inorganic particle acts as a nucleation agent facilitating the crystallization of the polymeric sample. A consideration of the Van der Waals force field of multi-walled sulfide nanoparticles suggests that in the absence of chemical interactions the size of the nanoparticle is dominating for the adhesion strength, while the number of sulfide layers composing the cage does not play a role. A mesoscopic model for the VdW field of a spherical particle may facilitate MD simulations of polymer composites with inorganic nanoparticles.