Japanese graduate student journeys to UT to study computational chemistry
By Caitlin Elizabeth Rockett
Studying computational science takes skill and dedication—one learns about a plethora of computational techniques, about parallel programming, algorithms, and architectures. Not many students would choose to take this challenge one step further, traveling more than 5,000 miles from home to learn in a foreign language. Yet that’s exactly what Yukina Yokoi did this semester at the University of Tennessee, Knoxville (UT).
Above: An aerial photo of the campus of the University of Tennessee, Knoxville, where Japanese graduate student Yukina Yokoi broadened both her educational and cultural horizons.
Yukina is a first-year computational science and engineering graduate student at Toyohashi University of Technology (TUT), a national engineering university located in Toyohashi, Japan. Yukina’s advisor at TUT, Hideo Sekino, suggested that Yukina travel to UT this fall to study computational chemistry under Robert Harrison, UT professor of chemistry and director of the university’s Joint Institute for Computational Sciences (JICS). JICS is a cooperative project between UT and Oak Ridge National Laboratory (ORNL) that seeks to advance scientific discovery and education in computational science.
Harrison and Sekino have collaborated over the years on a program called MADNESS (Multiresolution ADaptive NumErical Simulation), an environment that allows for computational simulation in a number of scientific domains. From their collaboration on MADNESS came Yukina’s opportunity to travel to Tennessee.
Yukina’s focus at UT involves calculating the dynamic polarizability of the hydrogen molecule. This intense-sounding task is no less demanding than its name might suggest—chemists place molecules of a substance (known or unknown) in the path of a laser beam. The specific vibrations of the molecules cause the energy of the laser photons to shift up or down. These shifts can be calculated into what is known as the Raman spectrum, which provides information about what elements and molecules are contained in the substance.
“When I was an undergraduate student, I calculated the dynamic polarizability of some molecules using [the chemistry code] NWChem,” Yukina explained. With this experience under her belt, Harrison asked Yukina to write a program to calculate the dynamic polarizablity of a hydrogen molecule (two or more atoms of hydrogen bonded together) using MADNESS.
Above: A diagram of bonded hydrogen atoms. Yukina’s studies at UT involved understanding fundamental properties of hydrogen molecules using a technique called Raman spectroscopy.
“This is her first MADNESS program, so she’s learning everything as she works,” Harrison said, adding, “And she’s doing it in English.”
According to Harrison, some very sensitive detection experiments use the Raman spectrum, from basic research to the detection of explosives. Some of these experiments can be made sensitive to very small concentrations of substances. “It’s very hard to calibrate some of these experiments, especially if you don’t know what molecule you’re looking at,” explained Harrison. “Knowing the properties of certain molecules helps to define other molecules.”
Harrison has high praise for Yukina’s work, despite her own confession that she wasn’t all that interested in computational chemistry before coming to UT.
“At my university, there are many departments and many kinds of courses about engineering, but I wasn’t very interested in computational chemistry. So I thought I had to try—it was a challenge,” she explained, admitting that the first two weeks were frustrating as she attempted to communicate with other members of Harrison’s chemistry lab.
“I still can’t completely understand, but I try to communicate with everyone. Many people help me,” she said. “People in our office and Professor Harrison explain calculating, programs, and the research. I think it is a good chance for me. So now my stay is not so frustrating. “ Yukina is very willing to face fears and frustration to achieve her goals—while she had never been to America before, her previous studies abroad took her to Canada and Turkey.
Yukina is the fourth Toyohashi student to study computational chemistry at UT, yet there is currently no formal program in place between TUT and UT that provides financial support for exchange students. As such, Yukina obtained a small scholarship from her home university that paid solely for her travel arrangements, while JICS funded her housing and meals. Both Harrison and Sekino are interested in creating a formal partnership between their universities to make studying abroad easier for both TUT and UT students.
“The connections you get from these visits are sometimes unexpected,” said Harrison. “Beyond the work experience, traveling to another country exposes you to other cultures and gives you stronger language skills.” While students in America are provided opportunities to study abroad, it is a requirement for TUT students.
“We have a requirement for all students to have internship experience at a company,” Sekino explained. “Six or seven years ago, we introduced the internship abroad. It’s difficult to find a company in the United States, so an internship at an American university can satisfy this requirement. We are very lucky to have this connection with UT so that students like Yukina can expand their studies. Still, there are very few scholarships for these types of travels.”
Harrison and Sekino plan to begin the process of building a formal relationship between the universities through a memorandum of understanding that expresses shared objectives in research or education and a means to develop external funds. There are challenges beyond this, such as developing some curriculum that prepares students for their travels to a foreign university (such as classes in Japanese and English). Despite barriers such as language and cost, the professors are confident that they can eventually establish a mechanism that allows students to easily travel between TUT and UT for foreign study experiences. As for Yukina, after her studies with Harrison’s lab are finished she’ll head back home to Japan to finish her semester there. She plans to travel more, and to her the experience is more important than the place.
“I am interested in whatever I can do. I’d like to go wherever possible,” she said with a smile.
Her feelings about work after college are much like those of American students—she’s not exactly sure where she’ll work, but she’s eager to get into a company to help with computational research. And while she easily admits to wanting to see more of America, there’s one thing she says she just hasn’t been able to stomach.
“American food is too heavy for me! I miss the food [back home]!”
Please visit http://www.chem.utk.edu/ and http://www.tut.ac.jp/english/ for more information on UTK’s department of chemistry and Toyohashi University of Technology.
Also, more information on MADNESS can be found at http://www.csm.ornl.gov/ccsg/html/projects/madness.html