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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.

Annual Research Highlights (2016)

Recent Projects

Group Members

Research News

Tridip successfully defended his PhD thesis on Sep 22nd, 2017.
Jialin Liu and Ilias Magoulas (Chemistry) won the poster award.
Christine is spending her summer at Sandia National Laboratory in Albuquerque after being selected for U.S. DOE Graduate Student Research Award
Come to visit our new lab at Room 1105 on the first floor of the College of Engineering Building.
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."