6.2 Computational Multiscale Modeling – Nanoscale to Macroscale

Computational multiscale modeling can greatly facilitate the development of novel composite materials for a wide range of engineering applications. The primary challenge with this approach is the combined use of a wide range of computational tools that span many orders of length and time scales. This chapter summarizes the various tools that are available to predict material structure/behavior from the atomic level to the bulk structural scale. Also summarized are strategies for linking the various modeling approaches, constructing appropriate representative volume elements, applying boundary conditions, and establishing an equivalent continuum model. Finally, a multiscale modeling case study is detailed that demonstrates how to employ many of the approaches discussed in this chapter.