Modeling at nano scale: Material chemistry level modeling in processing and mechanics of engineered materials

The properties and behavior of materials are strongly dependent upon their fundamental building blocks and their characteristics starting from their molecular and sub-molecular structures. This dependency is further strengthened in engineered/nanoengineered multi-scale, heterogeneous material systems (e.g., polymer composites, cementitious materials) where the mechanical properties, behavior, and damage propagation depends upon the interdependency, and material morphology transcending across the nano, micro, to macro length scales. The properties and behavior of the multi-scale complex and heterogeneous materials with material phases at varying length scales including nanomaterial constituents is strongly inuenced by material interactions during the processing, as well as damages and defects in the associated constituent nanomaterials starting from their material chemistry structure levels. These processing and material-induced variations subsequently inuence their engineering scale properties, strength, and failure behavior associated at various length scales of the multi-scale composite material system. A bottom-up modeling approach starting from the material chemistry at the nano length scale is effective in providing an insight into the material level interactions that exist due to variations in the processing methods, their inuence on the associated material properties, functions well as an effective methodology to provide predictive engineering properties, behavior and the inuence of these material properties, and behavior due to the variations in the material chemistry.