ABSTRACT
This chapter discusses a methodology to study fracture at the atomistic level. It explains evaluation of J-integral at the atomistic level using information obtained from molecular dynamics (MD) simulations along with its application for modeling fracture properties in nanographene reinforced EPON 862 polymer systems. The chapter describes the feasibility of computing the J-integral within a purely MD domain at finite temperatures using Hardy estimates of continuum fields for a polymer system. It provides properties such as work of separation at the nanoscale and incorporates them at higher length scales using multiscale modeling methods. Nanoparticle reinforcements are nanometer thick particles that interact intimately with the polymer matrix molecules to provide strengthening of the polymer matrix at the nanoscale. Numerous efforts have been directed towards modeling nanocomposites in order to better understand the reasons behind the enhancement of mechanical properties, even by the slight addition.
