A three dimensional multiscale method for modeling fracture in nanocomposites

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The main objective of this research proposal is to develop and validate a three-dimensional multiscale method for the analysis of fracture in nanocomposite materials. Nanocomposites consist of a polymer matrix and a clay reinforcement that promises to significantly improve the mechanical and thermal properties of pure polymers. The method will brigde three scales: the nano-scale to the micro-scale through a hierarchical upscaling approach and the microscale to the macro-scale by a concurrent multiscale method; i.e. a partition of unity enriched Arlequin method. We will use the extended finite element method to model fracture on the micro-scale and the macro-scale while molecular dynamics (MD) simulations will be used in order to determine the material parameters for the microscopic models. Cohesive zone models (CZM) will be used on the micro-scale as the fracture process zone in nanocomposites is large. To our best knowledge, it is one of the few attempts for a three-dimensional multiscale method that is used to 1. bridge three scales and 2. is applied to study the fracture of polymer-based materials. The method will be validated by comparisons to experimental data already obtained in the preliminary work. The final goal is to better understand the fracture of nanocomposites in order to improve constitutive models and to support future design of those materials (Computational Materials Design).