Multiscale Modeling

The department has expertise and significant research contributions at various scales of modeling and in varied applications. For example, our researchers use density functional theory and metadynamics to identify, from first principles, the mechanisms of reactions in the presence of solvents for biofuels production; molecular dynamics is used to study microstructural evolution and defects in polycrystalline materials, mesoscale modeling to study materials and reactions at larger length and time scales, and reactor and process scale models to develop aggregate predictions of performance.