Abstract
The structural and dynamical properties of polymer nanocomposites are investigated using stochastic molecular dynamics simulations. For spherical nanoparticles dispersed in a polymer matrix the results indicate that the polymer-nanoparticle interaction strength and the overall system temperature are primarily responsible for the type of dispersed state (clustering and homogeneous dispersion) achieved. A systematic study probing temperature, polymerization, polymer-nanoparticle and nanoparticle-nanoparticle interactions
strengths have been performed. In this paper, however, we focus the discussion on the results for varying polymer-nanoparticle interactions strengths at different temperatures. By examining the structure and dynamics, we show there are two kinds of `clustering transitions'; one due to thermodynamic and another
due to the dynamical response of the system. From these results a representative phase diagram is developed that captures the entire simulated space and allows the easy identification of the highly dispersed
and the clustered states.
