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The structural features of polystyrene brushes grafted on spherical silicananoparticles immersed in polystyrene are investigated by means of a MonteCarlo methodology based on polymer mean field theory. The nanoparticle radii(either 8 nm or 13 nm) are held constant, while the grafting density and thelengths of grafted and matrix chains are varied systematically in a series ofsimulations. The primary objective of this work is to simulate realisticnanocomposite systems of specific chemistry at experimentally accessible lengthscales and study the structure and scaling of the grafted brush. The profilesof polymer density around the particles are examined; based on them, the brushthickness of grafted chains is estimated and its scaling behavior is comparedagainst theoretical models and experimental findings. Then, neutron scatteringspectra are predicted both from single grafted chains and from the entiregrafted corona. It is found that increasing both the grafting density and thegrafted chain molar mass drastically alters the brush dimensions, affecting thewetting behavior of the polymeric brush. On the contrary, especially forparticles dispersed in high molecular weight matrix, variation of the matrixchain length causes an almost imperceptible change of the density around theparticle surface.

Structure of polymer layers grafted to nanoparticles in silica-polystyrene nanocomposites