We present the results of molecular dynamics simulations of a family of polymer nanocomposite systems. The polymer is described by a generic bead-and-spring model, while the polymer chains and the nanoparticles (NPs) interact by Hamaker-style potentials. The potential describing NP–NP interactions is modified by a tuning parameter f, which can be changed continuously between f = 0 (for fully developed van der Waals attractions between the NPs) and f = 1 (for completely repulsive interparticle interactions). We explore systematically the effect of the f parameter on the blend morphologies, for two representative NP sizes. When the polymer–NP attractions are decreased, the systems undergo a transition from dispersed to aggregated morphologies. The sharpness of the transition gradually increases with the interparticle attractions (i.e., decreasing f ).

Tunable interaction potentials and morphology of polymer–nanoparticle blends

Pasquini, Marta;Raos, Guido
2020

Abstract

We present the results of molecular dynamics simulations of a family of polymer nanocomposite systems. The polymer is described by a generic bead-and-spring model, while the polymer chains and the nanoparticles (NPs) interact by Hamaker-style potentials. The potential describing NP–NP interactions is modified by a tuning parameter f, which can be changed continuously between f = 0 (for fully developed van der Waals attractions between the NPs) and f = 1 (for completely repulsive interparticle interactions). We explore systematically the effect of the f parameter on the blend morphologies, for two representative NP sizes. When the polymer–NP attractions are decreased, the systems undergo a transition from dispersed to aggregated morphologies. The sharpness of the transition gradually increases with the interparticle attractions (i.e., decreasing f ).
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/1136165
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