Mechanical behavior and interphase structure in a silica–polystyrene nanocomposite under uniaxial deformation

The mechanical behavior of polystyrene and a silica-polystyrene nanocomposite under uniaxial elongation has been studied using a coarse-grained molecular dynamics technique. The Young's modulus, the Poisson ratio and the stress-strain curve of polystyrene have been computed for a range of temperatures, below and above the glass transition temperature. The predicted temperature dependence of the Young's modulus of polystyrene is compared to experimental data and predictions from atomistic simulations. The observed mechanical behavior of the nanocomposite is related to the local structure of the polymer matrix around the nanoparticles. Local segmental orientational and structural parameters of the deforming matrix have been calculated as a function of distance from nanoparticle's surface. A thorough analysis of these parameters reveals that the segments close to the silica nanoparticle's surface are stiffer than those in the bulk. The thickness of the nanoparticle-matrix interphase layer is estimated. The Young's modulus of the nanocomposite has been obtained for several nanoparticle volume fractions. The addition of nanoparticles results in an enhanced Young's modulus. A linear relation describes adequately the dependence of Young's modulus on the nanoparticle volume fraction.