Crunching the Numbers

From artificial photosynthesis to simulating molecular behaviors of rare platinum metals, St. Lawrence is calculating the future with a new NSF-funded high-capacity computer.

Ryan Deuel

Scientists are studying whether atoms of particular matalates at the quantum level can arrange themselves in ways that could lead to artificial photosynthesis and thus new forms of clean energy production.

Does this sound like something you’d hear coming out of MIT or Stanford? Well, it’s actually just one of the many types of complex scientific research being conducted by teams of faculty and students at St. Lawrence University. And it’s one of the projects that will benefit from a new high-capacity computer that the University will purchase with a grant from the National Science Foundation.

Adam Hill, associate professor of chemistry, calls himself a hetero-bimetallic chemist. “I try to simulate rare, platinum metals, those metals that have useful catalytic properties such as palladium and iridium, by transferring electrons from one unstable metal to another stable metal.”

In the lab, Hill and his students shoot light photons at cobalt (number 27 on the periodic table of elements), which has seven electrons, in order to get electrons to jump over to zirconium (number 40), which has just one electron.

“Unstable molecules tend to be high energy, while stable molecules tend to be low energy,” he explains. “We make a reasonable guess as to the shape of that molecule and try to determine the lowest possible energy that a molecule might take. It’s a direct way for us to predict what we see in any situation. Then we can take it to the lab and see if our calculations were correct.”

To make these calculations, Hill uses an existing high-capacity computer, or HPC, that St. Lawrence purchased 10 years ago with an NSF grant. But, as with any 10-year-old computer, there are limitations. 
A new HPC means that many more complex computations can be conducted simultaneously. While the existing HPC has 64 processors, the new computer will have 432 processors. 

“We have four or five students who have the same access I do to the HPC getting involved in computations,” Hill says. “This means more people will be able to log onto the machine, run, and check results, and run lots of processors in parallel.”

Nicole Panek ’20, a mathematics major from North Kingstown, Rhode Island, spent this past summer conducting theoretical chemical research with Hill as a Clare Boothe Luce Research Scholar. Panek used the HPC to test different mathematical theories to predict which molecules would transfer the most energy.

“I used graph theory, which focuses on geometric shapes to predict which molecular shapes would occur,” she says. “Using the HPC allows us to make much better guesses.”

“I thought I wanted to be a chemist, but I also really like geeky theoretical mathematics,” Panek says. “When I got to St. Lawrence, I took an upper-level math class and started learning about quantum nanoparticles. My interests in math and chemistry just came together.”

Panek, who will continue her summer research into her Senior-Year Experience, said St. Lawrence students have a big advantage as undergraduates working directly with faculty on research projects. “I came to St. Lawrence knowing this, and the connections are even stronger than I imagined.”

Panek already presented at a conference of the New York Six colleges, and will present with Hill at the American Chemical Society conference in the spring. Her goal is to attend graduate school and use her theoretical research to develop more environmentally friendly sources of energy.

For Hill, this, too, is the goal of his research.

“We’re designing sets of materials that will absorb sunlight at a nanoscale to make a chemical reaction that creates energy,” he says. “It’s like little bolts of lightning, almost like in ‘Back to the Future.’”