A hybrid approach to simulating mechanical properties of polymer nanocomposites

Empirical studies indicate that a polymer reinforced with nanoscale particles could enhance its mechanical properties such as stiffness and toughness. To give insight into how and why this nanoparticle reinforcement is effective, it is necessary to develop computational models that can accurately simulate the effects of nanoparticles on the fracture characteristics of polymer composites. Furthermore, a hybrid model that can account for both continuum and non-continuum effects will hasten the development of not only new hierarchical composite materials but also new theories to explain their behavior. This paper presents a hybrid modeling scheme for simulating fracture of polymer nanocomposites by utilizing an atomistic modeling approach called Elastic Network Model (ENM) in conjunction with a traditional Finite Element Analysis (FEA). The novelty of this hybrid ENM-FEA approach lies in its ability to model less interesting outer domains with FEA while still accounting for areas of interest such as crack tip reion and the interface between a nanoparticle and the polymer matrix at atomic scale with ENM. Various simulation conditions have been tested to determine the feasibility of the proposed hybrid model. For instance, an iterative result from a uniaxial loading with isotropic properties in an ENM-FEA model shows accuracy and convergence to the analytic solution.