Engineering Commons^™

Perspective On Coarse-Graining, Cognitive Load, And Materials Simulation, Eric Jankowski, Nealee Ellyson, Jenny W. Fothergill, Michael M. Henry, Mitchell H. Leibowitz, Evan D. Miller, Mone't Alberts, Jamie D. Guevara, Chris D. Jones, Mia Klopfenstein, Kendra K. Noneman, Rachel Singleton, Matthew L. Jones

Materials Science and Engineering Faculty Publications and Presentations

The predictive capabilities of computational materials science today derive from overlapping advances in simulation tools, modeling techniques, and best practices. We outline this ecosystem of molecular simulations by explaining how important contributions in each of these areas have fed into each other. The combined output of these tools, techniques, and practices is the ability for researchers to advance understanding by efficiently combining simple models with powerful software. As specific examples, we show how the prediction of organic photovoltaic morphologies have improved by orders of magnitude over the last decade, and how the processing of reacting epoxy thermosets can now be …