Estimation of mechanical properties of interfaces in polymer nanocomposites using molecular dynamics

Response mechanisms of interfaces in polymer nanocomposites is unexplored territory. Brush-modified nanofillers interact with the polymer matrix to locally enhance the stiffness. Since experimental observations of such mechanisms is challenging, computer simulations have play an important role. This work demonstrates how molecular dynamics and self-avoiding random walk can model such mechanisms and estimate the local enhancement in mechanical properties. Self-avoiding random walk creates polymer chains either free or tethered to nanofiller surfaces. These model interfaces undergo shear and tensile load using molecular dynamics while local stress and displacement fields are measured. Local elastic modulus is then estimated from the measured stress and displacement.