Multiscale modeling and simulation: some challenges and new perspectives

Celia Reina, University of Pennsylvania
October 25th, 2017 at 4:00PM–5:00PM in 891 Evans Hall [Map]

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 and time scales. Although the modeling and simulation techniques are now well developed at each individual scale (quantum, atomistic, mesoscale and continuum), there remain long-recognized grand challenges that limit the quantitative and predictive capability of multiscale modeling and simulation tools. In this talk we will discuss three of these challenges and provide solution strategies in the context of specific applications. These comprise (i) the homogenization of the mechanical response of materials 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’ defects, for the understanding of the kinematics of large inelastic deformations; and (iii) the upscaling of non-equilibrium material behavior for the modeling of phase change materials.