| Abstract: | To tailor properties of polymer composites are very important for their applications.Very small concentrations of nanoparticles can significantly alter their physical characteristics.In this work,molecular dynamics simulations are performed to study the thermodynamic and structural properties of polystyrene/C_(60)(PS/C_(60)) composites.The calculated densities,glass transition temperatures,and coefficient of thermal expansion of the bulk PS are in agreement with the experimental data available,implying that our calculations are reasonable.We find that the glass transition temperature Tg increases accordingly with an added concentration of C_(60) for PS/C_(60) composites.However,the self-diffusion coefficient D decreases with increase of addition of C_(60.)For the volumetric coefficients of thermal expansion(CTE) of bulk PS and ps/C_(60) composites,it can be seen that the CTE increases with increasing content of C_(60) above Tg(rubbery region).However,the CTE decreases with increasing content of C_(60) below Tg(glassy region). |
