Tunable interaction potentials and morphology of polymer-nanoparticle blends

M Pasquini and G Raos, JOURNAL OF CHEMICAL PHYSICS, 152, 174902 (2020).

DOI: 10.1063/5.0004437

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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