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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

Atomistic simulation of the formation and fracture of oxide bifilms in cast aluminum -- Jialin's work is highlighted!
Papers Acceptance
May 3rd 2019, four PhD students (Dr. Phongpreecha, Dr. Liu, Dr-to-be Lin, and Dr-to-be Tian) walked at the Commencement.
Nature Energy highlighted Yunsong's paper "Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface" (Energy Environ. Sci., 2019,12, 1286-1295).
Papers Acceptance
Joe's paper "Adsorption of Lignin β-O-4 Dimers on Metal Surfaces in Vacuum and Solvated Environments" was selected by the ACS Sustainable Chemistry & Engineering Virtual Special Issue (VSI) - Catalytic Byproduct Valorization in Future Biorefineries on February 4th, 2019. Congratulations!
Papers Acceptance
Congratulations Dr. James and Dr. Kim for successfully defending their Ph.D theses this summer. We thank all the committee members and the funding support from NSF and DOE/BES/NEES EFRC, respectively.