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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

Starting July 1st 2020, the MSCE group will move to Brown University, Providence, RI.
Congratulations to Jialin for receiving the 2019 Acta Student Award.
Hong-Kang's recently published Journal of The Electrochemical Society paper is gaining attention with over 1000 downloads in less than 10 days.
Papers Acceptance
MSU Today Highlighted our joint work with GM on Li-S batteries, “Cathode porosity is a missing key parameter to optimize lithium-sulfur battery energy density," published on “Nature Communications.”
Papers Acceptance
Atomistic simulation of the formation and fracture of oxide bifilms in cast aluminum -- Jialin's work is highlighted!
Papers Acceptance