A UI team of chemists uses the XSEDE program to further research.
By Jenna Larson
With access to interactive digital resources thorough Extreme Science and Engineering Discovery Environment, University of Iowa researchers are able to find more effects nanomaterials have on the environment and health.
Nanomaterials are nano-sized particles, meaning they are only one-millionth of a millimeter in size.
The resource XSEDE is funded by the National Science Foundation, and scientists and engineers all over the nation can collaborate with one another to further their research.
“I think the first cool point to make is that computers can do chemistry,” said Sara Mason, a UI assistant professor of chemistry.
Computers are safe and can perfectly control everything that goes on in themselves, and they are relatively cheap compared to real chemicals, she said.
“Nanotech is no longer this on-the-horizon thing,” Mason said.
It is so common, she said, that you can find nanoparticles even in gym socks at Target.
Nanomaterials are all around us, but a problem is that no one has stopped to wonder the effect nanomaterials has on the environment, she said.
“We build nanoparticles in the lab, and we intend them for use in a certain environment, but [our team wants to know] what happens when nanomaterials are introduced into the environment,” Mason said.
Chemists know that the environment can change the structure of the material and reactivity, she said. But Mason’s team wants to connect all of the dots and understand the chemical processes of nanomaterials and the impact they have on the environment.
“If we can understand the negative impact of biomaterials, then maybe we can go back to the people who make nanomaterials and [say], ‘Here’s how to change the material to make it more safe,’ ” Mason said.
One example of increasing the safety of nanomaterials is the work of Joseph Bennett, a postdoctoral research scholar in Mason’s group.
Bennett works on cathode materials in electronic devices that are made up of complex oxide materials, which are known to dissolve and release toxic cations in water. This is a problem, because it can have harmful effects on people who consume the water.
Bennett is using Manson’s approach, which relies on quantum mechanics to understand how these materials dissolve so he can report what compositional or structural changes could be made to people with whom they are collaborating.
“I’m finding that using first principles calculations is actually really beneficial in these studies,” Bennett said. “Because we can the match experimental trends that our collaborators find in a meaningful way.”
This allows collaborators and the team at the UI to think of ways to modify the surface of the materials or come up with new compositions that are potentially benign, Bennett said.
“We are really privileged that we have so many opportunities, and this XSEDE grant is going to give us more resources to conduct our research at an even faster pace,” said Jennifer Bjorklund, a chemistry graduate student from Illinois Wesleyan University who is on Mason’s team.
The XSEDE grant also enables Mason’s team to more computer time, which is very beneficial to their research, Bjorklund said.
“We work with other schools and research advisers to figure out all kinds of different ends of this kind of research,” she said.
Collaboration with schools and experts all over the state and nation is imperative to finding the answers Mason and her team are looking for, she said.
“Experiments can see what happens, theorist can tell you why it happened,” Mason said.
Once Mason’s team is able to match theories to experiments, the researchers can calibrate their modeling to answer the question of why.
“The XSEDE is like our equipment,” Mason said. “It’s like our computational laboratory.”
