ABSTRACT
Computational modeling techniques are widely employed in materials chemistry as they enable rapid testing of theoretical predictions and understanding of complex experimental data. Multiscale modeling involves the application of modeling techniques at two or more different scales, which are often, dissimilar in their theoretical character due to the change in scale. The finite element analysis (FEA) is commonly used to study the thermal, mechanical, optical, morphological, and conductivity behavior of materials. The model serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. Indentation involves large plastic deformation, material nonlinearity, and contact. In order to characterize the mechanical properties for proper design of experiments, finite element modeling is often used to simulate the nanoindentation tests Interfaces between the carbon nanotubes (CNTs) and matrix are sensitive regions for the functionality and reliability of CNT-based nanocomposites.
