Connecting Chemistry and Mechanics via Multiscale Simulation Methods

At the Materials Simulation for Clean Energy (MSCE) Lab, Yue Qi and her group develop multi-scale simulation methods to design materials atom by atom. They screen materials chemistry by solving quantum mechanical equations to predict the properties that are difficult to measure experimentally. They also work to simulate deformation and reaction processes that involve millions of atoms using molecular dynamics with faster and accurate atomic interactions. By utilizing the High Performance Computing Center (HPCC) at MSU, they are predicting chemical-mechanical degradation mechanisms in Li-ion batteries without fitting parameters. They model how electron and ion transport in complex materials and interphases in order to design new materials and optimize operating conditions for advanced Li-ion batteries and solid oxide fuel cells. Qi and her group simulate how mechanical properties of lightweight metals change in gas and liquid environment starting from their atomic interactions in order to design new tool coatings and manufacture processes. All of these materials are critically important for an energy-efficient and sustainable transportation industry.