On modifying properties of polymeric melts by nanoscopic particles

TL;DR

This study investigates how nanoscopic particles influence the mechanical and fluctuation properties of polymeric melts, demonstrating that tuning particle size and interactions can significantly enhance bulk modulus.

Contribution

It introduces a molecular dynamics approach to analyze the effects of nanoscopic particles on polymer melt properties, highlighting the role of particle size and interaction strength.

Findings

Addition of nanoscopic particles increases bulk modulus by ~15%.

Both particle size and interaction strength affect volumetric fluctuations.

Small volume fractions of particles can significantly modify melt properties.

Abstract

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.