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Shubin Liu of UNC-Chapel Hill ITS Research ComputingShubin Liu, a Senior Computational Scientist with Information Technology Services’ Research Computing unit, has enthusiastically contributed for the past five years to the first phase of University-led research into advancing solar energy technologies for producing solar fuels.

Research now in sixth year

The research center that UNC-Chapel Hill leads was one of 46 original Energy Frontier Research Centers nationwide that the U.S. Department of Energy funded and created in 2009. The original effort spanned 36 states and 110 institutions. The Department of Energy awarded the UNC-Chapel Hill center $17.5 million in 2009 for a first phase and $10.8 million in June 2014 for a second phase that began this past August.

The center has been examining solar fuels and the next generation of photovoltaics. It has focused on researching the dye sensitized photoelectrosynthesis cell and applying that knowledge to try to convert carbon dioxide into useful carbon fuels. Leading the center is Tom Meyer, UNC-Chapel Hill’s Arey Professor of Chemistry.

Research could affect our daily lives

Liu said this work has been one of the most meaningful projects of his 21-year career, partly because applications from this work – of which the research is still in the early stages– could directly and fundamentally affect people’s daily lives.

This solar fuels research could result in applications whose importance cannot be over emphasized, he said. Imagine one application, he said, that could enable us to create digital screens that can be rolled up. “This is the future,” he added. “This is one of the possible directions in the future of science.”

What is a computational scientist?
Computational scientists use high-performance computers and algorithms to study scientific problems. They use a combination of computing, data storage and networking in their investigations. Their work complements traditional approaches of theory and experiment.

Computer modeling saves money and time

Liu, ITS’ only representative on the solar energy research project, has been running computational models of various molecular structures toward the goal of designing organic solar cells that can convert carbon dioxide to fuel. Running computer models before experimenting in the lab saves significant time and money.

As part of his research on this project, Liu found that replacing one atom could dramatically increase the efficiency of solar cells—to 7 percent from 1 percent. His scientific paper has been cited 500 times – one of the highest number of citations of his research in his career.

ITS will still contribute

The first phase of the project finished last August. Liu’s theory unit within the UNC-Chapel Hill center wasn’t funded for the second phase. In the spirit of engagement and collaboration, however, ITS will continue to assist the University-led center at no cost. “I’m still doing work for them, but I’m not officially part of it,” said Liu, who holds a Ph.D. from Carolina.

“I’m happy I can contribute,” Liu said. “It’s been fun. I enjoy doing this.”

As he writes on his own website, Shubin splits his work time between supporting and training computational chemistry and high-performance computing and conducting research in density functional theory (DFT) and its applications.

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