Abstract
We investigate the effect of various spherical nanoparticles on chain dimensions in polymer melts for high nanoparticle loading which is larger than the percolation threshold, using molecular dynamics simulations. We show that polymer chains are unperturbed by the presence of repulsive nanoparticles. In contrast polymer chains can be perturbed by the presence of attractive nanoparticles when the polymer radius of gyration is larger than the nanoparticle radius. At high nanoparticle loading, chains can be stretched and flattened by the nanoparticles, even oligomers can expand under the presence of attractive nanoparticles of very small size.
Highlights
The radius of gyration is fundamental to both structure and dynamics in polymeric systems
We explore how spherical nanoparticles affect polymer dimensions in nanocomposites in the cases when the polymer radius of gyration (Rg) is larger or of the order of the nanoparticle radius (R)
In a study of a poly(dimethylsiloxane)/ polysilicate (R 1⁄4 1 nm) nanocomposite,[7] a signi cant increase of the polymer chain dimensions (reaching 60% expansion at nanoparticle volume fraction (f 1⁄4 40%)) was observed for Rg/R 1⁄4 6–8 and a decrease in polymer dimensions for Rg z R
Summary
The radius of gyration is fundamental to both structure and dynamics in polymeric systems. From a simulation point of view, there is controversy as to whether the addition of attractive nanoparticles to a polymer melt causes polymer chains either to expand,[10,11,12,13,14] remain unaltered[15,16,17,18,19,20] or reduce their dimensions[21,22,23] compared to their size in the bulk While most of these simulation studies were performed for low volume fraction of ller[12,13,14,16,17,23] and for nanoparticle size similar to the polymer size,[12,14,16] it is well recognized[3,5,6,7,8] that in the case of polymer– nanoparticles mixtures, the polymer dimensions can be in uenced by the characteristics of the nanoparticles (e.g. size, type of nanoparticle surface, dispersion, volume fraction of nanoparticles). To the best of our knowledge there are no studies that have addressed polymer dimensions in nanocomposites above
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