title: Influence of nanoparticle size, loading, and shape on the mechanical properties of polymer nanocomposites.
abstract: We study the influence of spherical, triangular, and rod-like nanoparticles on the mechanical properties of a polymer nanocomposite (PNC), via coarse-grained molecular dynamics simulations. We focus on how the nanoparticle size, loading, mass, and shape influence the PNC's elastic modulus, stress at failure and resistance against cavity formation and growth, under external stress. We find that in the regime of strong polymer-nanoparticle interactions, the formation of a polymer network via temporary polymer-nanoparticle crosslinks has a predominant role on the PNC reinforcement. Spherical nanoparticles, whose size is comparable to that of the polymer monomers, are more effective at toughening the PNC than larger spherical particles. When comparing particles of spherical, triangular, and rod-like geometries, the rod-like nanoparticles emerge as the best PNC toughening agents.
authors.affiliation: COMP Centre of Excellence and Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland.
authors.forename: Aki
authors.initials: A
authors.lastname: Kutvonen
authors.forename: Giulia
authors.initials: G
authors.lastname: Rossi
authors.forename: Sakari R
authors.initials: SR
authors.lastname: Puisto
authors.forename: Niko K J
authors.initials: NK
authors.lastname: Rostedt
authors.forename: Tapio
authors.initials: T
authors.lastname: Ala-Nissila