A sign in the east wing of the Chemistry Building points visitors to the lab of the University of Iowa’s Mason Group, one of the leading quantum computational chemistry (QCC) research groups in the country. But the room the sign points to looks nothing like a traditional chemistry lab. There are no test tubes, and the only beaker is a decorative piece. Just computers on desks, like in offices everywhere.
“The idea that you could do chemistry without all the lab equipment fascinated me,” Sara Mason said, recalling what first attracted her to computational chemistry as an undergraduate. The work Mason and her group do uses tools from quantum physics, theoretical chemistry and materials science to understand issues involving energy, the environment and nanotechnology, such as how materials, like those used in everyday electronics such as smartphones, behave.
Mason, now a UI associate professor, did graduate work at the University of Pennsylvania under a leading QCC researcher, who was working on how to create new nanomaterials.
“That he was able to predict materials that had not yet been synthesized, and how they could work or function — it was almost too good to be true,” Mason said. “Now that there is a large array of nanomaterials — such as lithium ion batteries — what we need to start thinking about is what happens when those materials interact with our environment.”
“When the material that makes our electronic works comes out of its safe housing — in your phone, for example — the environment can cause the structure to change. It can transform from its useful function to being toxic in the environment.”
The Mason Group collaborates with experimental chemists and material scientists, who need models that explain what is happening at the atomic-level in chemical reactions they observe.
“We’re pretty much in demand,” Mason said. “We have so many opportunities and burning questions and collaborators knocking on our door that each [member of the group] has multiple projects.”
The group currently consists of researchers ranging from an undergraduate, Sidney Spurgeon, and five graduate students — Jennifer Bjorklund, Blake Hudson, Diamond Jones, William Marquardt and Irene Metz — to a post-doctoral research associate, Ali Abbaspour Tamijani, and research specialist Joseph Bennett, who, like Mason, holds a Ph.D. in chemistry from the University of Pennsylvania and handles the day-to-day running of the group when she is busy with other academic duties.
“A lot of my graduate students are women,” Mason noted of the students she’s worked with since coming to UI in 2010. She makes an effort to create a welcoming atmosphere for women interested in science, something lacking in many university science departments.
In June, the National Academies of Sciences (NAS) issued a report documenting pervasive sexism at universities. “More rapid and sustained progress in closing the gender gap in science, engineering, and medicine is jeopardized by the persistence of sexual harassment and its adverse impact on women’s careers in our nation’s colleges and universities,” the report stated. The NAS found “the academic workplace (i.e., employees of academic institutions) has the second highest rate of [reported] sexual harassment at 58 percent.” The only workplace with a higher rate of reported sexual harassment was the U.S. military.
The NAS found that people of color and members of the LGBTQ community face the greatest amount of harassment. Mason has experienced this first-hand.
“I’m a queer woman; I’m out,” Mason said. “I first came out in graduate school, and I think it’s definitely the case that the sciences are still playing catch-up to even where we’re at in society in general. It’s something I discuss very openly.
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“Sometimes people think that because there’s now broader acceptance, the problems are trivial, but they’re not. There are still definitively cases where you can be discriminated against, or made to feel unwelcome, based on LGBTQ identity.”
“I’m trying to [provide] representation for queer people in science,” Mason said. “It’s important to be there and to be visible, I know, because I did not have role models like that as a young person.”
Mason believes that encouraging diversity in her group — diverse backgrounds, diverse points of view — is an important factor in the group being able to solve the diverse problems on which it works.
The most recent paper produced by members of the Mason Group looked at how lithium ion batteries break down in water. Experiments had shown the sequence in which the elements making up the battery dissolve, potentially leaching out and polluting a water source, but it required QCC to create a model explaining what was happening at the atomic level.
“The only way science has to understand why two atoms come together and form a chemical bond is through the model offered by quantum mechanics,” Mason explained. “We had to puzzle out how we were going to use quantum mechanical calculations — which are at zero temperature, zero pressure — and couple them with [conditions found in the real world].”
“We were able to create a model that explained [how elements in a lithium ion battery break down in water],” she continued. “Now that we have the ability to predict it, maybe we can come up with ideas to create a material that is still very useful as a battery, but is still more resistant to dissolution and will reduce impact on the environment.”
This project was part of the group’s work for the Center for Sustainable Nanotechnology, an initiative funded by the National Science Foundation that draws on work by 15 research groups throughout the country.
“The center’s focus is on creating nanomaterial that is benign by design,” said Jones, a Ph.D. candidate from the group, working with the center. “That is, nanomaterial designed in such a way that it does not harm the environment. Because we have a wide range of scientists in the center, we’re able to get different perspectives, which is very important.”
Another grant from the National Science Foundation supports Mason’s efforts to bring QCC to people outside that area of science. She makes a particular effort to introduce it to community college students, because Mason started her college career at a community college in her native New York.
“The plan was it would only take two or two-and-a-half years to get a degree in chemical technology,” Mason recalled. “But I fell back in love with learning and kept going.”
Paul Brennan is largely composed of water. This article was originally published in Little Village issue 247.