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Catalyst Design Could Impact Pharmaceutical Development

The pharmaceutical industry is a multibillion-dollar business that touches the lives of nearly everyone on earth in one way or another. In the United States alone, about four billion individual prescriptions are filled at pharmacies across the country each year. The California Biomedical Research Association estimates that 12 years of development goes into the creation of a single drug. Sharani Roy, assistant professor of chemistry, could impact that development process with her JDRD project.

Surface chemistry—specifically heterogeneous catalysis, the acceleration of a chemical reaction on the surface of a solid—has played a major role in pharmaceutical research for a number of years. Members of Roy’s JDRD team have focused their efforts on controlling the outcome of the reaction generated by heterogeneous catalysis, or catalytic selectivity.

“Two reactants come together. They react, and maybe there are two or three different possible products: A, B, and C. But how do you design a catalyst so that it makes A but not B and C? A lot of times you don’t want all the products. You’re looking for a particular one,” said Roy.

Roy’s team will study the process of catalytic selectivity by examining these surface reactions, which she hopes will lead to a better understanding of how to create and control that selectivity. The ability to direct this reaction could play a major role in advancing and expediting pharmaceutical research and drug creation. In the second phase of her project, Roy will study selectivity in a more realistic environment.

“In industry, when people are making a molecule in bulk, you don’t have these pristine surfaces that you make in the laboratory,” she said. “They are using what they have. They have high-pressure conditions and temperature conditions. Those are the real catalysts that are used every day. There’s a gap between that and these very model, ideal systems that we study in the laboratories.”

Roy’s ORNL partner, research scientist Benjamin Doughty, will provide her team with chemical images captured via the vibrational sum–frequency generation microscope he developed. The two hope their collaborative efforts result in a more complete understanding of interfacial molecular processes.

New Device Could Lead to Better Cancer Outcomes

Graduate student Will Gerding.According to the National Cancer Institute, approximately 39.6 percent of men and women will be diagnosed with cancer over the course of their lifetime. In the United States cancer is responsible for roughly 171 out of every 100,000 deaths. The number of patients living beyond a cancer diagnosis is on the rise, however, thanks to ever-improving treatments.

Radiation therapy, or radiotherapy, has become increasingly popular, with an estimated 60 percent of cancer patients in the US receiving it at some point. The JDRD team headed by Eric Lukosi, assistant professor of nuclear engineering, proposes to improve those treatments through the creation of a microfluidic device. This device will integrate with the treatment apparatus and measure dosage and purity in addition to removing steps from the measuring process.

“There have been experiments performed using actinium-225 and bismuth-213 that show they are extremely effective at radiotherapy,” said Will Gerding, the graduate student supported by Lukosi’s JDRD project. “One of the downsides of that is to make sure you have the right ratio you need to do gamma spectroscopy in a separate device. That makes the process a bit longer and causes the bismuth, from radioactive decay, to become less effective.”

When actinium decays it eventually becomes bismuth—specifically, the isotope of bismuth needed for radiation treatments. One of the ongoing challenges with these treatments is ensuring that the bismuth is making its way into patients but the actinium is not. Currently, gamma spectroscopy is used to assess the purity of the treatment.

In order to conduct the gamma spectroscopy, the solution must be taken from the dispenser to a different location and processed through multiple steps before being put into a vacuum for the final spectroscopic analysis. The process requires a great deal of time, during which the bismuth may decay past its effective stage before it can be examined.

“If you could just push it through my microfluidic sampler, that would remove a lot of steps there—so it would be a time- and cost-saving measure for radiochemists analyzing samples,” said Lukosi.

Lukosi’s JDRD work has a number of potential applications, including environmental sampling and nuclear nonproliferation.

“There is actually a whole host of applications for this technology. I originally thought of the idea for nonproliferation for pyroprocessing, which is electrifying spent nuclear fuels,” said Lukosi. “So when someone says he removed two tons of plutonium out of this fuel, how do we know that it was really two tons? Is he taking grams at a time over years to sell to terrorists?”

Lukosi’s device would be able to provide accurate and detailed measurements of the contents of the fluids that pass through it. That precision would make it a useful tool for researchers in a number of fields, including medical treatment.

Working with his ORNL partner, Senior Research Scientist David DePaoli, will provide Lukosi an opportunity to test the device on the actinium/bismuth generating system they are building.  With positive outcomes, this UT-ORNL partnership could potentially increase the number of patients outliving their cancer diagnoses in future generations.

Modeling for Improved Nuclear Waste Storage

Maik LangThe Spallation Neutron Source (SNS) at ORNL is a unique research facility capable of producing the most intense neutron beams currently available anywhere in the world. With this beam technology, SNS offers unprecedented research and data collection opportunities through neutron scattering. Unfortunately, that data does not emerge in a readily useful format. Maik Lang, assistant professor of nuclear engineering and Pietro F. Pasqua Fellow, is working to change that.

Lang’s JDRD project focuses on understanding the effects of extreme conditions on glass. His team has already gathered initial neutron scattering data that will be used by his ORNL partners to set up a new integrated environment for translating raw data into a usable format.

“This platform will help to process your raw data collected at the spallation source and better understand that data and tie it together to other measurements you did at different beam lines, or even at different facilities,” said Lang.

This platform, the Integrated Computational Environment–Modeling and Analysis for Neutrons, or ICE-MAN, will work as a translator, taking the information logged by the SNS and converting it into the format needed for modeling and analysis.

“It’s kind of like a black box. The data enters in one format and then the black box changes it into the right format for your software or models,” said Lang. By integrating his “black box” with the measuring device, Lang hopes to streamline the process from data collection to useful information for researchers studying a variety of materials.

This technology will allow Lang to use his data to model the effects of radiation on glass, a popular storage substance for nuclear waste. Researchers need to know exactly how and when glass and other storage materials begin to break down from exposure to plasma in order to determine possible uses and future complications.

According to Lang, the disordered nature of glass makes it especially difficult to study, as the effects of radiation are very subtle.

“When you have glass, it’s a noncrystalline material so you have no order. When you measure you get a lot of peaks but don’t know what it means,” said Lang. “You have data but you can’t interpret it. For this you need modeling, and for the modeling we need this platform.”

Lang’s team will assist a team at ORNL led by Anibal Ramirez-Cuesto in setting up ICE-MAN using the JDRD project data and in creating a manual for the system. Lang believes this collaboration will not only create opportunities for future efforts and funding but also open the door for discovery in materials science as a whole.

UT Research Addresses Connective Vehicle Tech

Humvee used by Subhadeep Chakraborty for his JDRD researchSubhadeep Chakraborty, assistant professor in the Department of Mechanical, Aerospace and Biomedical Engineering, was recently featured in the Knoxville News Sentinel for his work on connective vehicle technology.

Chakraborty received funding in 2016 from the Science Alliance, via the Joint Directed Research Development (JDRD) program, to develop the virtual platform referenced in the article. His work centers on connective and autonomous vehicle technology with respect to addressing the human element and potential problems of integrating these vehicles with traditional automobiles. He believes that all vehicles on the road will eventually be autonomous, but what of safety concerns until that occurs?

“What happens if you inject more of these connected vehicles alongside our normal cars,” Chakraborty asks. “Do we have to go through a period where we are less safe because we are interacting badly with these vehicles?”

Chakraborty’s JDRD project was conducted in conjunction with an Oak Ridge National Laboratory (ORNL) Laboratory Directed Research Development (LDRD) project helmed by Andreas Malikopoulos, deputy director of the Urban Dynamics Institute.

2018 Class of UT-ORNL Joint Directed Research Faculty Announced

Thirteen UT faculty members are the recipients of Joint Directed Research Development (JDRD) awards for 2018, a larger cohort than in previous years. The JDRD awards are funded by the Science Alliance, a Tennessee Center of Excellence, as part of its mission to increase collaborations between the University of Tennessee and Oak Ridge National Laboratory (ORNL).

Established in 2003, JDRD awards provide up to two years of funding for faculty members working in conjunction with an ORNL Laboratory Directed Research Development (LDRD) project or a project that addresses one of a stated list of strategic common interests. These interests include research of significance to areas such as advanced manufacturing, exascale computing, and energy science and technology.

The 2018 list of awards includes the following faculty members:

Barry Bruce, Department of Biochemistry & Cellular and Molecular Biology – Probing Dynamics of Photosystem | Oligomerization Using SANS and Cryo-EM

Jamie Coble, Department of Nuclear Engineering – Development of Capacitive Dimensional Change Sensors for Nuclear Materials Measurement

James Coder, Department of Mechanical, Aerospace and Biomedical Engineering – Finite-Element Method for the Simulation of Transition and Turbulence in Weakly Compressible Flows

Mark Dean, Min H. Kao Department of Electrical Engineering and Computer Science – Next-generation Neuromorphic Coprocessor Power Consumption in the Beyond Exascale Era

Seddik Djouadi, Min H. Kao Department of Electrical Engineering and Computer Science – Robust Control Design for Power Electronics-Enabled Grid Architectures         

Jeremiah Johnson, Department of Microbiology – Epidemiological Study of Human Campylobacteriosis with Development of Microbial Source-Tracking Database

Steven Johnston, Department of Physics and Astronomy – Accelerating Quantum Monte Carlo Simulations with Machine Learning

Maik Lang, Department of Nuclear Engineering – Unraveling the Defect Structure in Irradiated Nuclear Materials using the ORNL Integrated Computational Environment-Modeling & Analysis for Neutrons (ICE-MAN)

Jian Liu, Department of Physics and Astronomy – Merging Phononic and Electronic Functionalities at Oxide Interfaces

Claudia Rawn, Department of Materials Science and Engineering – Complementary X-ray Diffraction Studies for the Characterization of Chromium Dissolution into Molten Chloride Salts

Seungha Shin, Department of Mechanical, Aerospace and Biomedical Engineering – Atomistic Investigation of Interfacial Transport in Aluminum Alloys

Sarah Werner, Department of Microbiology – Mining GWAVA for Key Factors Shaping Microbiome Structure

Steven Wilhelm, Department of Microbiology – Microeukaryotes and Their Viruses : Uncovering Their Hidden Role in One of the Largest Terrestrial Carbon Sinks

Previous cohorts have typically included 10-12 awardees. The 2018 class includes ten first-year proposals and three second-year projects.

Submitted proposals are evaluated on a range of criteria including technical merit, the potential for future external funding, and the inclusion of graduate and undergraduate students. Student support via the JDRD program has provided opportunities for more than 100 students, furthering their education and future careers via unique collaborations with a world class national lab.

JDRD-awarded projects can be funded for up to two years with a progress assessment at the end of year one to determine if second-year funding will be given. Second-year funding is based on the development of the partnership and the research progress thus far.

Established in 1984, the Science Alliance mission is to expand cooperative ventures in research with ORNL and enhance science and engineering research programs at the UT. The center also provides support to several Distinguished Scientists – faculty members with a tenured distinguished professorship at the University of Tennessee and a distinguished scientist appointment at ORNL.

Old Materials Gain New Applications

Within the past 20 years, portable devices such as mobile phones and laptop computers have become increasingly important parts of everyday life. The ability to carry such devices from place to place has revolutionized communication, academic study, project management, and more. That technology exists largely due to the transistor.

Transistors are essentially switches that turn on and off depending on the function being performed. Typically made with semiconductors, transistors are steadily becoming problematic as scientists approach the limit of how small they can be made while still maintaining effectiveness. This is where Veerle Keppens, director of the UT-ORNL Joint Institute for Advanced Materials and head of the materials science and engineering department in UT’s Tickle College of Engineering, and graduate student Amanda Haglund step in.

Graduate student Amanda Haglund examines some of the crystals grown for Dr. Keppens' project.“I’m trying to grow materials that were first discovered in the 1960s but have not received much attention since,” said Haglund. “They’re semiconductors and they’re magnetic at the same time. With these, if we can make magnetic-based transistors they could switch faster than the existing semiconductors.”

According to Keppens, these transistors would be more efficient and able to continue decreasing in size. In its second year, Keppens’s JDRD project has had some success growing crystals uncovered by Haglund’s research. For the remainder of the year, the team plans to continue pulling materials from the history books.

“I’m still trying to find new ones to grow. When you look at the elements in a compound, you see that you should be able to grow a new material by replacing some of its constituents with elements that have similar properties. But nobody’s done it yet, so there are a few that I’m trying to figure out how to get them to grow,” said Haglund.

Keppens’s goal is to close the final year of this JDRD project with a strong proof of concept she can then leverage to bring larger grants into the university.

“A lot of times NSF [the National Science Foundation] and DOD [the US Department of Defense] want some results, something that shows you can actually do what you’re saying you can do, that it’s something you have expertise in so you can expand on it with bigger federal funding grants,” said Keppens.

Keppens’s team is working in parallel with their ORNL partner, staff scientist Thomas Ward, in an emerging research area. According to Ward, the collaboration between these two projects has the potential to place UT and ORNL as leaders in the field as it continues to develop.

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