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At the Materials Simulation for Clean Energy (MSCE) Lab, we develop multi-scale simulations methods to design materials atom by atom. We screen materials chemistry by solving quantum mechanical equations to predict the properties that are difficult to measure experimentally. We predict the chemical-mechanical degradation of electrode; model electron and ion transport in complex materials and interfaces inside Li ion batteries and solid oxide fuel cells; and simulate how mechanical properties of porous polymer and light-weight metal change in solution and gas environment starting from atomic interaction. All of these materials are critically important for an energy efficient and sustainable transportation industry.

Recent Projects

Research News

At the 2017 Michigan State Introduce a Girl to Engineering Day, Christine led a station on "Building Atomic Structures on Computers".
Dr. Qi has been awarded a 2017 Brimacombe Medal from The Minerals, Metals & Materials Society (TMS) for "her significant contributions in multidisciplinary computational materials science, from groundbreaking work on chemical-mechanical coupling to breakthroughs in understanding Li-ion Battery failure."
Yuxiao Lin's paper "Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase components", J. Power Sources 309, 221-230 (2016) is picked and featured by “Advances in Engineering".
Recent publications from our group members: Jialin Liu (Phy. Rev. Lett.), Tridip Das (J. Mater. Chem. A), Yunsong Li (Acc. Chem. Res.) ...
Photo of Yue Qi at her desk
Connecting Chemistry and Mechanics via Multi-scale Simulation Methods