On modifying properties of polymeric melts by nanoscopic particles

We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are polybutadiene melts including 10-150 atom atomic clusters (0.1-1.5% v/v). We tune interactions between chains and particle by van der Waals terms. Using molecular dynamics we study equilibrium fluctuations and dynamical properties at the interface. Effect of bead size and interaction strength both on volume and volumetric fluctuations is manifested in mechanical properties, quantified here by bulk modulus, K. Tuning NP size and non-bonded interactions results in ~15% enhancement in K by addition of a maximum of 1.5% v/v NP.