Abstract
The objective of this paper is to predict fracture properties of soft materials such as polymer using molecular dynamics (MD) coupled with finite element method (FEM). A novel method for concurrent coupling of atomistic and continuum domains is applied to achieve the length scales required to fully capture the fracture process zone (FPZ). Outside of the FPZ, linear elastic fracture mechanics (LEFM) concepts are valid and used to prescribe K-field boundary conditions. The nonlinear stress-strain behavior of an epoxy polymer MD model is approximated using the Ramberg-Osgood model, which is used to define the FEM domain. The coupled system is validated and then used for simulating fracture. FPZ size and J-integral variation with increasing stress intensity factor are then studied and compared with LEFM solutions.
