Evidence for size-dependent mechanical properties from simulations of nanoscopic polymeric structures

Abstract

Discontinuous molecular dynamics (DMD) simulations were used to determine the glass transition temperature of thin polymer films and explore the mechanical behavior of nanoscopic structures as a function of size. Continuum mechanics models were applied to interpret simulation data and extract apparent Young's Moduli. The results of simulations, in consistency with experiments, showed that the glass transition temperature of thin films could be higher or lower than that of the bulk, depending on the nature of polymer-substrate interactions.