On modifying properties of polymeric melts by nanoscopic particles

Official URL: http://dx.doi.org/10.1002/polb.23179

We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are cis-1,4-polybutadiene melts including a single atomic clusters of size varied in the range 10–150 atoms (3–7 A° in radius; 0.1–1.5% v/v). We modify the interactions between the chains and the particle by tuning attractive van der Waals interactions. Using molecular dynamics, we study equilibrium fluctuations and dynamical properties at the interface. The NPs move in the polymer matrix in two different regimes corresponding to trapped and free diffusion, depending on the NP size. Furthermore, degree of crowding around the NP by the polymer chains is quantified. Effect of NP 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 nonbonded interactions results in 15% enhancement in K by addition of a maximum of 1.5% v/v NP.