ABSTRACT
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/
10.1 Introduction .................................................................................................. 167 10.2 Computational Modeling and Nano-Length Scale ....................................... 169
10.2.1 MD Modeling Approach .................................................................. 169 10.3 Material Chemistry Level Modeling of Material Interfaces in Alumina
Nanoparticulate Hybrid Composites ............................................................ 171 10.3.1 Molecular Modeling of Material Constituents ................................. 172
10.3.1.1 EPON™ 9554, BDA, and Cured Epoxy ............................ 172 10.3.1.2 Atomistic Analysis of Material Constituent Interactions .....173 10.3.1.3 Surface Interaction Energy of Constituent Chemistry
Level Material Interactions ................................................ 174 10.4 Mechanical Property Predictions of Epoxy-Carbon Nanotube
Composites ..................................................................................................176 10.4.1 Modeling Methodology .................................................................... 177
10.4.1.1 Defect Types ...................................................................... 178 10.4.1.2 Predictive Elastic Modulus of Epoxy: CNT Nano
Composite .......................................................................... 179 10.5 Material Chemistry Level Modeling in Mechanics
of Cementitious Materials............................................................................. 180 10.6 Concluding Remarks .................................................................................... 182 Acknowledgments .................................................................................................. 183 References .............................................................................................................. 183
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.
