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Full Stream Name: Computational Materials

Research Educator: Wenrui Chai

Principal Investigator: Graeme Henkelman & Gyeong Hwang

Credit Options: Spring & Fall


What new materials can increase the performance of alternative energy technologies?

The world’s energy demands are expected to increase dramatically in the next 50 years.  Increasing demands for energy put pressure on fossil fuel resources, the burning of which contributes to climate change.  Energy options such as wind, solar, and tidal are promising energy alternatives to conventional fossil fuels.  Also exciting is the potential societal-scale transition from conventional internal combustion engine-based vehicles to electric vehicles.  However efficient energy storage technologies are critical for effective utilization of these energy resources and complete electrification of vehicles. Lithium-air battery and fuel cells are promising candidates for energy storage, but scientific challenges exist to realize its full potential.  One such challenge is the need to find an effective catalyst for both the oxidation and reduction reactions for the charging and discharging that occurs at the cathode in both technologies. 

The Computational Materials stream is a collaboration between the Department of Chemistry and the McKetta Department of Chemical Engineering. One primary research goal of the stream is to identify promising new inexpensive catalyst materials for the cathode in lithium air batteries and fuel cells that increase electrical efficiency. Student’s results will create a database to identify emerging trends.  Another primary research goal of the stream is investigate computational methodologies used to model these materials.  Students will have the opportunity to write their own computer programs for determining the structure of materials and even improve current methodology. 

This stream spans several fields including chemistry, computer science, and chemical engineering.  This stream is the first collaboration between CNS and the department of chemical engineering in CSE. 

The spring Computational Materials course is an approved numerical applications course for the Computational Science and Engineering Certificate Program. Learn more about this certificate here.

For more information or if you have any questions, please contact the stream's research educator Dr. Ray Chai @chaiwenrui@gmail.com.

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Chemistry, Computer Science, Math