Big Red, Baik and the diruthenium complex

IU chemists first to model water oxidation using computer simulation

By Ken Kingery, Published December 08, 2006

Research has implications for depleting energy reserves.

Baik
Photo by Allison Cooke
Baik

Armed with a doctoral degree from the University of North Carolina-Chapel Hill, a supercomputer named Big Red and eight 20-inch flat screen monitors, Mu-Hyun “Mookie” Baik is ready to change the world. Baik is one of many IUB researchers whose research is being revolutionized by Big Red.

“Big Red is an amazing machine,” Baik said. “You simply can’t do this research on small computers.”

Baik sits at a desk covered with scattered papers and the eight monitors. One screen shows a three-dimensional representation of a molecule and lines of code consume four others. The molecule and lines of code correspond to one of the projects he is currently working on, the oxidation of water.

“We’re trying to understand water oxidation and splitting reactions. These produce H2 and O. The hydrogen could be burned for energy, which is important with our depleting energy reserves,” Baik said.

It is a chemical problem that nature has had solved for billions of years.

According to Baik, water oxidation is a fundamental process that happens in green plants. Chemists have tried for years to mimic the natural photosynthetic system while attempting to improve upon nature by developing molecules that also exhibit thermal stability and improve ease of construction. One such molecule is a diruthenium complex that generates the water separation at room temperatures.

However, in order to be industrially feasible, a molecule must separate the water through billions of cycles with lightning speed. The diruthenium molecule lasts only 40 cycles and is painstakingly slow.

So Baik and his research group are trying to understand how the diruthenium does its job. They are the first research team to attempt to model water oxidation using computer simulation. Through the simulations, Baik hopes to understand how the reaction takes place and what causes the molecule to break down, in order to improve upon it.

This research would not be possible without Big Red.

“There are hundreds and hundreds of lines of computational chemical reactions code,” Baik said. “Programs that would normally take weeks now take days. What would have taken half a year now takes a few weeks.”

Baik explained that the speed is not just a matter of convenience. It is allowing an entirely new type of chemistry to take place.

“You can’t think about one problem for two months; you would lose focus. A lot of research is nonsense; it turns out it doesn’t work. Big Red allows us to recognize the nonsense much quicker in the struggle to find the correct answer.

“These research questions will require substantially more CPU power than what we had before, and Big Red came at a perfect time,” Baik said.

“I feel like a kid in a candy store.”

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