Multiscale Modeling and Simulation: Some Challenges and New Perspectives

The design and optimization of the next generation of materials and applications strongly hinge on our understanding of the processing-microstructure-performance relations; and these, in turn, result from the collective behavior of materials’ features at multiple length at time scales. Although the modeling and simulation techniques are now developed at each individual scale (quantum, atomistic, mesoscale and continuum), there remain long-recognized grand challenges that limit the quantitative and predictive capability of these multiscale modeling and simulation tools. In this talk we will discuss three of these challenges and provide solution strategies in the context of three specific applications. These include (i) the homogenization in the absence of a complete separation of length and/or time scales, for the simulation of metamaterials with exotic dynamic properties; (ii) the collective behavior of materials’ defect in large inelastic deformations, for the understanding of the kinematics in finite elasto-plasticity; and (iii) the upscaling of non-equilibrium material behavior for the modeling of phase change materials.