(457d) Effect of the Nano-Confinement of Cross-Linked Epoxy By Carbon Nanotubes On the Thermo-Mechanical Properties of Their Nanocomposites

In this work, we use atomistically detailed molecular simulations to study the thermo-mechanical properties of nanocomposites formed by cross-linked epoxy and carbon nanotubes (CNTs).  We use simulations to focus on the interphase, i.e. a part of the polymer matrix, which is strongly affected by the specific interfacial interactions between the matrix and the filler.  We will present results on the volumetric, structural, dynamic, and mechanical properties of nanocomposites that have varying amounts of the interphase (as a result of controlling the extent of dispersion of CNTs), and varying properties of the interphase (due to the use of either pristine or functionalized CNTs).  Our observations for the effect of interfacial interactions on the glass transition behavior lend support to the conceptual analogy between this interphase and the nanoconfinement of polymers by solid substrates.  Since the interphase is responsible for the load transfer between the matrix and the filler, the altered polymer physics at the interphase has an impact on the overall mechanical properties of these nanocomposites.