First principles Study of Interaction of Polymer Molecules with Flat Carbon Nanotubes

Polymer composites possess an integrated combination of structures and properties associated with the host matrix and fiber material (e.g. carbon nanotubes), and thus holding the potential as high strength materials. In general, the load transfer from the matrix to the fiber depends upon the strength of bonding at the interface which characterizes the mechanical strength. In this talk, we present the results based on density functional theory for the composite consisted of epoxy/BMI resins and flat carbon nanotubes with an aim to provide atomistic description of the interface which determines the mechanical strength of the polymer composite.