2019 Swanson School Department of Chemical & Petroleum Engineering Newsletter by PITT

ChemE NEWS CHEMICAL & PETROLEUM ENGINEERING

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Mpourmpakis Receives Bodossaki Award

his summer, Dr. Giannis Mpourmpakis won the Bodossaki Foundation Distinguished Young Scientists Award in Chemistry and was honored at a ceremony in Athens by Prokopis Pavlopoulos, president of Greece. The Distinguished Young Scientists Award honors the most outstanding scientists of Greek descent under the age of 40 and is given once every two years. The award takes into consideration the individual’s achievements in their field, their contribution to the cultural, scientific and

economic development of Greece, and their contribution to the international promotion of Greece through their work and ethics. Dr. Mpourmpakis was nominated by Steven R. Little, PhD, chair of the chemical and petroleum engineering department, and Sunil Saxena, PhD, chair of the chemistry department. “After careful deliberation on the ten excellent nominations received, the selection committee, consisting of distinguished scientists of Greek origin working in the field of chemistry all around the globe, unanimously recommended Dr. Giannis Mpourmpakis for the 2019 Bodossaki Young Scientist award in Chemistry,” said Professor Theodoros Theodorou, Associate Vice President of the Board of Trustees of the Bodossaki Foundation. “The committee appreciated Dr. Mpourmpakis’s creative use of state-of-the-art multiscale modeling and simulation methods to understand and predict the properties of materials systems ranging from colloidal metallic nanoparticles to kidney stones. Dr. Mpourmpakis’s work can guide experimental efforts towards the development of new, efficient, and environmentally friendly materials and processes.”

Modeling a Model Nanoparticle

Mpourmpakis Group Creates First Universal Computer Model for Metal Nanoparticle Adsorption

etal nanoparticles have a wide range of applications, from medicine to catalysis, from energy to the environment. But the fundamentals of adsorption – the process allowing molecules to bind as a layer to a solid surface – in relation to the nanoparticle’s characteristics were yet to be discovered. This new research introduces the first universal adsorption model that accounts for detailed nanoparticle structural characteristics, metal composition and different adsorbates, making it possible to predict adsorption behavior on any metal nanoparticles and screen their stability. The study combines computational chemistry modeling with machine learning to fit large continued on page 2

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Letter from the Chair Dear friends, As department chair, this is one of my favorite tasks – to share another year’s worth of phenomenal accomplishments by our faculty and students. As you have surely seen in recent years, each of our junior professors is absolutely stellar. On the newsletter cover, we feature Dr. Giannis Mpourmpakis, who has had an absolutely tremendous year of successes. Whether in the lab, classroom or conference hall, he has established himself as a rock star in Chemical Engineering: in particular this summer he was recognized by the President of Greece as the brightest young Greek scientist in the world. This is a tremendous honor for Yanni and another feather for his cap and our Departmental family. Susan Fullerton, whom we also feature here, became the fourth winner in the Department over the last two years of the highly coveted NSF CAREER Award. Her research in 2D materials for next-generation electronics will be a gamechanger for industry, and her accomplishments have already been recognized not only by her alma mater, Penn State University, but also by AAAS.

Specifically, Susan was selected as one of only five recipients nationwide for an award that is only given once every two years, the Marion Milligan Mason Award. I also especially enjoy watching the energy, collegiality and collaboration between our faculty. Regardless of generation, they take advantage of sharing ideas to engage in novel research. For example, our own Eric Beckman and Chris Wilmer partnered with faculty in civil engineering, as well as with other universities, to secure one of the first awards from the NSF’s new Growing Convergence Research program. Their audacious, interdisciplinary proposal will tackle the growing problem of global waste with circular economy solutions. There’s much more you’ll find out in this newsletter, so I hope you enjoy what we have to share. Thanks, as always for your support and interest in the department, and please accept my very best wishes for a great year ahead. Sincerely,

Steven R. Little, PhD William Kepler Whiteford Professor and Department Chair

Modeling a Model Nanoparticle... continued from page 1 amounts of data and accurately predict adsorption trends on nanoparticles that have not previously been seen. By connecting adsorption with the stability of nanoparticles, nanoparticles can now be optimized in terms of their synthetic accessibility and application property behavior. This improvement will significantly accelerate nanomaterials design and avoid trial and error experimentation in the lab. “This model has the potential to impact diverse areas of nanotechnology with applications in catalysis, sensors, separations and even drug delivery,” said Giannis (Yanni) Mpourmpakis, Bicentennial Alumni Faculty Fellow and associate professor, whose CANELa lab conducted the research. “Our lab, as well as other groups,

have performed prior computational studies that describe adsorption on metals, but this is the first universal model that accounts for nanoparticle size, shape, metal composition and type of adsorbate. It’s also the first model that directly connects an application property, such as adsorption and catalysis, with the stability of the nanoparticles.” The paper, “Unfolding Adsorption on Metal Nanoparticles: Connecting Stability with Catalysis” was published in Science Advances (DOI: 10.1126/sciadv.aax5101) and authored by James Dean, Michael G. Taylor, PhD, and Giannis Mpourmpakis, PhD. The research was funded by a Designing Engineering and Material Systems grant from the National Science Foundation.

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Two Dimensions are Better than Three Susan Fullerton Receives $540K NSF CAREER Award to Develop Two-Dimensional, Next-Generation Electronics

or the past sixty years, the electronics industry and the average consumer have benefited from the continuous miniaturization, increased storage capacity and decreased power consumption of electronic devices. However, this era of scaling that has benefited humanity is rapidly coming to end. To continue shrinking the size and power consumption of electronics, new materials and new engineering approaches are needed. Assistant Professor Susan Fullerton is tackling that challenge by developing next-generation electronics based on all two-dimensional materials. These “all 2D” materials are like a sheet of paper – if the paper were only a single molecule thick. Her research into these super-thin materials was recognized by the National Science Foundation with a $540,000 CAREER award, which supports early-career faculty who have the potential to serve as academic role models in research and education and to lead advances in the mission of their department or organization. “The advent of new computing paradigms is pushing the limit of what traditional

semiconductor devices can provide,” Dr. Fullerton said. “For example, machine learning will require nanosecond response speeds, sub-volt operation, 1,000 distinct resistance states, and other aspects that no existing device technology can provide. “We’ve known for a long time that ions – like the ones in lithium-ion batteries – are very good at controlling how charge moves in these ultra-thin semiconductors,” she noted. “In this project, we are reimagining the role of ions in high-performance electronics. By layering successive molecule-sized layers on top of each other, we aim to increase storage capacity, decrease power consumption, and vastly accelerate processing speed.” To build this all 2D device, Fullerton and her group invented a new type of ion-containing material, or electrolyte, which is only a single molecule thick. This “monolayer electrolyte” will ultimately introduce new functions that can be used by the electronic materials community to explore the

fundamental properties of new semiconductor materials and to develop electronics with completely new device characteristics. According to Dr. Fullerton, there are several important application spaces where the materials and approaches developed in this CAREER research could have an impact: information storage, braininspired computing, and security, in particular. continued on page 5 Illustrated above is a schematic of nanoionic memory device to be developed in this CAREER award. Molecularly thin sheets are stacked on top of each other to create an ultra-thin memory based on ions interacting with two-dimensional materials.

Dr. Fullerton Receives the 2019 Marion Milligan Mason Award for Women in the Chemical Sciences

n recognition of her research to develop the next generation of electronic devices, the American Association for the Advancement of Science (AAAS) named Dr. Fullerton the recipient of the 2019 Marion Milligan Mason Award for Women in the Chemical Sciences. Dr. Fullerton was one of only five recipients nationwide recognized for “extraordinary contributions through their research programs and demonstrate a commitment to move their fields forward.” First presented in 2015, the award was made possible by a $2.2 million bequest to AAAS by chemist and long-time AAAS member, Marion Tuttle Milligan Mason, who sought to support the advancement of women in the chemical sciences and to honor her family’s commitment to higher education for women. The Marion Milligan Mason Fund provides grants of $50,000 every other year to women researchers engaged in basic research in the chemical sciences. In addition to research funding, the program provides leadership development and mentoring opportunities.

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Converging on a Global Waste Solution Eric Beckman and Chris Wilmer Part of $1.3 Million NSF Award to Address Global Waste Through Circular Economy Design

n less than a generation, the plastic bottle has evolved from inexpensive convenience to scourge. What once was an accessory on the fashion runway has polluted the earth’s oceans, while plastic microparticles have been found in many living organisms. Recycling efforts have attempted to curb plastic overuse and misuse, but in the U.S. alone only 30 percent of plastic is recycled, while globally almost 20,000 plastic bottles are produced every second.1 And plastic is only one of the many types of waste – from construction materials to electronics and paper – that industries and government are attempting to reroute from landfills. However, recycling is only part of the solution to control, let alone mitigate, the proliferation of waste. A five-university team, led by the Swanson School of Engineering and the Mascaro Center for Sustainable Innovation, will utilize convergence research to address this complex challenge. Their proposal, Convergence Around the Circular Economy, received a two-year, $1.3 million award from the National Science Foundation’s new Growing Convergence Research program. The

award has the potential to be extended to five years and $3.6 million. “Convergence research is one of NSF’s “Big Ideas” to bring together a diverse team that can break apart silos and develop novel research paradigms to solve pressing societal challenges,” explained Melissa Bilec, deputy director of the Mascaro Center, associate professor of civil and environmental engineering, and Roberta A. Luxbacher Faculty Fellow at Pitt, and the award’s principal investigator. “I am personally interested in high-impact research that addresses significant societal challenges. Circular economy offers promising solution as it aims to cycle products and materials back into production through creating new products or benign degradation. “With our project, we are aiming to advance the much-needed fundamental science behind circular economy solutions by not only designing products with an eye towards circularity, but also in alignment with sustainability goals.” Within the Swanson School and the Mascaro Center, Dr. Bilec, an expert in high-performance

buildings and environmental impacts, assembled experts in polymers and green molecular design, life cycle assessment, industrial ecology, blockchain, and complexity leadership theory. External members were recruited from Rochester Institute of Technology, the University of Illinois at Chicago and University of Illinois UrbanaChampaign, and the University of Maine. “For centuries, the global consumption model for any product has been linear – ‘take, make, waste.’ As the global population continues to grow, this places enormous pressures on all parts of the supply chain and ultimately results in a negative environmental impact, as we’ve seen with plastic bottles and containers,” explained Eric J. Beckman, Co-Director of the Mascaro Center and Distinguished Service Professor of Chemical and Petroleum Engineering. “This, however, is a difficult philosophy for the chemical industry, whose production processes and inside-the-box thinking have remained virtually unchanged for more than 70 years,” Dr. Beckman added. “What has changed – and what industry wasn’t prepared for – is that consumers are demanding a fix.” 1

Sources: Euromonitor International, The Guardian.

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Circling the Research Wagons Dr. Bilec’s convergence research team includes engineers, economists, anthropologists, and environmental assessment experts, each of whom will leverage their own expertise toward addressing this global waste crisis through circular economy fundamentals. Rather than focusing solely on creating a better plastic or improving recycling methods, the researchers will seek to develop novel business models, engagement approaches, policy options, and innovative technical and science-based advances that potentially could impact the entire lifecycle of plastics and construction materials. “The problem with simply reusing or recycling stuff is knowing what’s in it, where it came from, where it is now. This is the reason why some plastic packaging, although made with components that individually are recyclable, has to be thrown away because there is no way to separate these parts,” noted Vikas Khanna, associate professor of civil and environmental engineering and Wellington C. Carl Faculty Fellow at Pitt. “To determine a product’s life cycle, there is a tremendous amount of data that needs to be collected, sourced and distributed to even begin finding sustainable solutions.” One approach to tracking that data is utilizing blockchain, which is making inroads in healthcare, supply chains, law and more, beyond its more well-known use in cryptocurrencies. “Blockchain is ideal for establishing provenance and can assist with the development and reuse of materials,” explained Christopher Wilmer, assistant professor of chemical and petroleum engineering and William Kepler Whiteford Faculty Fellow at Pitt and founder of Ledger, the first peer-reviewed scholarly journal dedicated

to blockchain and cryptocurrency. “Blockchain provides a secure, immutable series of data that can establish a firm foundation for life-cycle assessment.” To leverage additional expertise toward the challenge, Dr. Bilec recruited researchers from four other universities: • Callie Babbitt, Associate Professor, Golisano Institute for Sustainability, Rochester Institute of Technology • Don Fullerton, Professor, Finance, Economics & Institute of Government and Public Affairs, Gies College of Business, University of Illinois Urbana-Champaign • Cindy Isenhour, Associate Professor, Anthropology and Climate Change, University of Maine • Thomas L. Theis, Director, Institute for Environmental Science & Policy, University of Illinois at Chicago And to determine whether their work is indeed converging toward a solution, Gemma Jiang, director of the Organizational Innovation Lab at Pitt, will monitor the researchers’ organizational functions, structures and processes to better review progress and implement any course corrections. “Solving the global waste problem demands a sea-change of thought and accepted practices across so many disciplines and industries, which is why this NSF funding is critical,” Dr. Bilec said. “This will require potentially disruptive change, but with a convergence approach we can create a more equitable and sustainable set of solutions that benefit the planet as a whole.”

Two Dimensions are Better than Three... continued from page 3 In addition to developing the monolayer electrolytes, the NSF award will support a PhD student and postdoctoral researcher, as well as an outreach program to inspire curiosity and engagement of K-12 and underrepresented students in materials for next-generation electronics. Specifically, Dr. Fullerton has developed an activity where students can watch the polymer electrolytes used in this study crystallize in real-time using an inexpensive camera attached to a smart phone or iPad. The CAREER award will allow her to provide this microscope to classrooms so that the teachers can continue exploring with their students. “When the students get that portable microscope in their hands – they get really creative,” she said. “After they watch what happens to the polymer, they go exploring. They look at the skin on their arm, the chewing gum out of their mouth, or the details of the fabric on their clothing. It’s amazing to watch this relatively inexpensive tool spark curiosity in the materials that are all around them, and that’s the main goal.” Dr. Fullerton noted that her research takes a truly novel approach to ion utilization, which has traditionally been avoided by the semiconductor community. “Ions are often ignored because if you cannot control their location, they can ruin a device. So the idea of using ions not just as a tool to explore fundamental properties, but as an integral device component is extremely exciting and risky,” she said. “If adopted, ions coupled with 2D materials could represent a paradigm shift in high-performance computing because we need brand new materials with exciting new physics and properties that are no longer limited by size.”

Capturing C02 from Coal

Research Collaborators Include National Energy Technology Laboratory and Pittsburgh-based AECOM

computational modeling method developed at the Swanson School of Engineering may help to fast-track the identification and design of new carbon capture and storage materials for use by the nation’s coal-fired power plants. The hypothetical mixed matrix membranes would provide a more economical solution than current methods, with a predicted cost of less than $50 per ton of carbon dioxide (CO2) removed. The research group – led by Assistant Professor Christopher Wilmer in collaboration with co-investigator Jan Steckel, research scientist at the U.S. Department of Energy’s National Energy Technology Laboratory, and Pittsburgh-based AECOM – published its findings in the Royal Society of Chemistry journal Energy & Environmental Science (“High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes,” DOI: 10.1039/C8EE02582G). “Polymer membranes have been used for decades to filter and purify materials, but are limited in their use for carbon capture and storage,” noted Dr. Wilmer, who leads the Hypothetical Materials Lab at the Swanson School. “Mixed matrix membranes, which are polymeric membranes with small, inorganic particles dispersed in the material, show extreme promise because of their separation and permeability properties. However, the number of

potential polymers and inorganic particles is significant, and so finding the best combination for carbon capture can be daunting.” According to Dr. Wilmer, the researchers built upon their extensive research in metal-organic frameworks (MOFs): highly porous crystalline materials created via the self-assembly of inorganic metal with organic linkers. These MOFs, which can store a higher volume of gases than traditional tanks, are highly versatile and can be made from a variety of materials and custom designed with specific properties. Dr. Wilmer and his group explored existing databases of hypothetical and real MOFs for their research, resulting in more than one million potential mixed matrix membranes. They then compared the predicted gas permeation of each material with published data, and evaluated them based on a three-stage capture process. Variables such as flow rate, capture fraction, pressure and temperature conditions were optimized as a function of membrane properties with the goal of identifying specific mixed matrix membranes that would yield an affordable carbon capture cost. The potential implications for the Wilmer group’s research are tremendous. Although coal-generated power plants in the U.S. currently represent only 30 percent of nation’s energy portfolio, in 2017 they contributed the largest share of 1,207 million metric tons of CO2, or 69 percent of the total U.S. energyrelated CO2 emissions by the entire U.S. electric power sector. (Source: U.S. Energy Information Administration) “Our computational modeling of both hypothetical and real MOFs resulted in a new database of more than a million mixed matrix membranes with corresponding CO2 capture performance and associated costs,” Dr. Wilmer said. “Further techno-economic analyses yielded 1,153 mixed matrix membranes with a carbon capture cost of less than $50 per ton removed. Thus, the potential exists for creating an economically affordable and efficient means of CO2 capture at coal power plants throughout the world and effectively tackling a significant source of fossil fuel-generated carbon dioxide in the atmosphere.” Acknowledgment: This technical effort was performed in support of the National Energy Technology Laboratory’s ongoing research under RES contract DE-FE0004000. Funding was provided in part from the U.S. National Science Foundation (NSF award CBET-1653375).

Pictured to the left is a depiction of a metal-organic framework (HKUST-1) embedded in a polymer matrix to be used as a membrane for efficient gas separations. (Kutay Sezginel)

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Biomimicry of Basic Instinct

Replicating Feed, Fight and Flight Responses in Catalytic Chemical Reactions

ollaboration and competition are basic instincts among biological species, from the simplest single-celled organisms to reptiles, fish and primates, as well as humans. This dynamic behavior – the result of millions of years of evolution – is difficult to replicate in synthetic systems. However, researchers led by Anna C. Balazs have recreated these responses in an environment of microscopic particles, sheets, and catalysts, effectively mimicking responses of feeding, fighting, and fleeing. Their research, “Collaboration and completion between active sheets for self-propelled particles,” was published in Proceedings of the National Academy of Sciences (PNAS, DOI: 10.1073/pnas.1901235116). Principal investigator is Dr. Balazs, the John A. Swanson Chair and Distinguished Professor of Chemical and Petroleum Engineering. Lead author is Abhrajit Laskar, and co-author is Oleg E. Shklyaev, both post-doctoral associates. As a lead-up to this work, Dr. Balazs et al used computational modeling to design chemically active sheets that were able to wrap, flap and creep in a fluid-filled microchamber, leveraging the potential to create flexible or “squishy” robots for fluidic environments. For the PNAS article, the researchers designed fluidic systems that shape the catalyst-coated sheets into a form resembling a crab with four “claws,” creating the predator that can chemically “hunt” its particle prey. “As we develop future robotics and smart devices, it’s important to understand the limits to imitating biological functions in human-made machines. It is also critical to understand

whether artificial systems can collaborate or compete for resources,” Dr. Balazs explained. “If we can replicate this interdependency, we can help establish the foundation for robots or other devices to work together toward a common goal.” To affect this behavior, Dr. Balazs and her associates utilized the catalyst on the sheets to convert reactants to products within a microchamber. This reaction creates variations in the chemical composition and fluid density, which change the two-dimensional sheets into 3D “crabs” and propel both the crabs and the particles in the fluid. As the crabs generate chemical gradients in one area, the particles respond by attempting to “flee” from this area, forming a highly interdependent system. This interdependency also impacted the environment when a second crab was added to the fluid – once the reactant was introduced, the two crabs mimicked cooperation to “share” particles. However, if a larger crab was introduced, it would compete with the smaller shapes to capture all the particles for itself. “In some cases, the big crab can’t catch the small particles, but when we add more crabs they appear to collaborate like a pack of wolves,” Dr. Shklyaev explains. “Likewise, when an even larger predator enters the microchamber, the “hunger” it generates with a larger catalytic surface area will dominate the behavior of the smaller predator sheets.” Dr. Laskar says that the simplicity of this system is that the only programming involved is the introduction of the chemical reagent into the system.

“Once we added a reactant into the microchamber, all the biomimetic behaviors occurred spontaneously,” he said. “We can then tailor the extent to which the particles respond to chemical gradients, because different particles will respond in different ways. So changing the property of even one type of object alters the interdependency of the whole system.” According to Dr. Balazs, the new findings indicate the ability to control activity within the microchamber in space and time, thereby enabling the sheets to respond to different commands only by changing the reactants added to the solution. “Our computations reveal the ability to direct microscopic objects to perform specific functions, such as transporting cells or building complex structures,” she said. “These design rules have the potential to diversify the functionality of microfluidic devices, allowing them to accomplish significantly more complex tasks.” Acknowledgements: This research is made possible through funding from NSF Grant 1740630, CCI Phase I, Center for Chemo-Mechanical Assembly, and computational facilities at the Center for Research Computing at the University of Pittsburgh.

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Catalytic Flying Carpet A Creating a Self-Powered Microfluidic Sheet that Wraps, Flaps and Creeps

he “magic carpet” featured in tales from “One Thousand and One Nights” to Disney’s “Aladdin” captures the imagination not only because it can fly, but because it can also wave, flap, and alter its shape to serve its riders. With that inspiration, and the assistance of catalytic chemical reactions in solutions, a team led by Anna C. Balazs has designed a two-dimensional, shape-changing sheet that moves autonomously in a reactantfilled fluid. The article, “Designing self-propelled, chemicallyactive sheets: Wrappers, flappers and creepers,” was published in the AAAS journal Science Advances (DOI: 10.1126/sciadv.aav1745). Principal investigator is Dr. Balazs, lead author is postdoctoral associates Abhrajit Laskar, and co-author is Oleg E. Shklyaev. “It’s long been a challenge in chemistry to create a non-living object that moves on its own within an environment, which in turn alters the object’s shape, allowing it to carry out brand new tasks, like trapping other objects,” Dr. Balazs explained. “Researchers previously have made chemically active patches on a surface that could generate fluid flow, but the flow didn’t influence the location or shape of the patch. And in our own lab we’ve modeled spherical and rectangular particles that can move autonomously within a fluid-filled microchamber. But now we have this integrated system that utilizes a chemical reaction to activate the fluid motion that simultaneously transports a flexible object and “sculpts” its shape, and it all happens autonomously.” The group accomplished this feat of selfpropulsion and reconfiguration by introducing a coating of catalysts on the flexible sheet, which is roughly the width of a human hair. The addition of

reactants to the surrounding fluid initiates both the carpet’s motion and the changes of its form. “To best of our knowledge, this is the first time these catalytic chemical reactions have been applied to 2D sheets to generate flows that transform these sheets into mobile, 3D objects,” Dr. Balazs said. Further, by placing different catalysts on specific areas of the sheet and controlling the amount and type of reactants in the fluid, the group created a useful cascade of catalytic reactions where one catalyst breaks down an associated chemical, which then becomes a reactant for the next of the set of catalytic reactions. Adding different reactants and designing appropriate configurations of the sheet allows for a variety of actions – in this study, enwrapping an object, making a flapping motion, and tumbling over obstacles on a surface. “A microfluidic device that contains these active sheets can now perform vital functions, such as shuttling cargo, grabbing a soft, delicate object, or even creeping along to clean a surface,” Dr. Shklyaev said. “These flexible micro-machines simply convert chemical energy into spontaneous reconfiguration and movement, which enables them to accomplish a repertoire of useful jobs.” Dr. Laskar added that if the sheet is cut into the shape of a four-petal flower and placed on the surface of a microfluidic device, the chemistry of the petals can be “programmed” to open and close individually, creating gates that perform logic operations, as well as generate particular fluid flows to transport particles throughout the device. “For example, like a catcher’s mitt you can use the petals of the flower to trap a microscopic ball and hold it for a finite time, then initiate a new chemical reaction on a different set of petals so that the ball moves between them in a chemicallydirected game of catch,” Dr. Laskar explained.

“This level of spatial and temporal control allows for staged reactions and analyses that you otherwise couldn’t perform with non-deformable materials.” The group also experimented with the placement of the catalyst on different parts of the sheet to create specific motions. In one experiment, placing the catalyst on just the body of the sheet, rather than the head and tail, triggered a creeping movement eerily similar to the movement of an inchworm. In another realization, when obstacles were placed in front of the coated sheet, it would tumble over the obstacle and continue moving, allowing it to traverse a bumpy terrain. “This research gives us further insight into how chemistry can drive autonomous, spontaneous actuation and locomotion in microfluidic devices,” Dr. Balazs said. “Our next task is to explore microfabrication by using the interaction and self-organization of multiple sheets to bring them together into specific architectures designed to perform complex, coordinated functions. Also, by experimenting with different stimuli such as heat and light, we can design mobile, 3D micro-machines that adapt their shape and action to changes in the environment. This level of responsive behavior is vital to creating the next generation of soft robotic devices.”

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Studying the Interaction Between Ionic Liquids and Water

onic liquids (ILs) are unique because they are not solid nor liquid – they are both. ILs’ distinctive properties make them useful in many applications, from electrolytes for energy storage devices to lubricants used in manufacturing. However, even a small amount of water can have a huge impact on the structure of ILs at solid-IL interfaces, where the IL meets a solid surface, limiting how they can be used. Associate Professor Lei Li, in collaboration with Virginia Tech, received $223,093 from the National Science Foundation to examine how water affects the molecular structure of IL at IL-solid interfaces. “Researchers have made significant progress toward understanding solid-IL interfaces,” Dr. Li said. “Now, an increasing number of studies suggest that water, even in very small amounts, greatly affects the structure of solid-IL interfaces. Because water adsorption is inevitable with many applications,

our research aims to better understand such effects and to potentially leverage them to achieve better performance.” Dr. Li’s group will examine how water affects the electrification of solid surfaces and the molecular structure of ILs at IL-solid interfaces. This investigation will open up a new dimension for the next generation of IL design. “If we are able to understand the fundamental mechanics behind water’s interaction with ILs, it could have a huge impact in applications,” said Dr. Li. “We could begin tailoring individual ions to fit our needs.” Dr. Li’s group will be working with Rui Qiao, PhD at Virginia Tech on this research through 2022.

ORAU Selects James McKone for Enhancement Award Oak Ridge Associated Universities (ORAU) awarded Assistant Professor James McKone the 2019 Ralph E. Powe Junior Faculty Enhancement Award. ORAU is a consortium of more than 100 universities whose mission is to integrate academic, government and scientific resources globally in order to advance national priorities and serve the public interest. Dr. McKone’s recognition includes a $5,000 research award matched by the University to fund his lab’s research in applied electrochemistry, specifically an emerging technology in large-scale energy storage called the redox flow battery. “Most batteries, like the ones that power electric cars, need to fit as much energy into the smallest package possible,” explained Dr. McKone. “With the redox flow battery, we are less worried about space – ultimately, our battery would probably be the size of a factory floor. It would use liquid instead of solid material to store energy, which

allows us to choose components that are lowcost, safe and long-lasting.” This enormous battery would be used to collect energy from power plants – including conventional

fossil fuel plants and wind or solar farms – and send it out to the power grid as needed. It would also provide the energy storage and regulation necessary to prevent energy waste, a problem that results from the mismatch between electricity supply and demand. For his ORAU project, Dr. McKone will partner with Thomas Zawodzinski, PhD, the Governor’s Chair Professor in Electrical Energy Conversion and Storage at the University of Tennessee Knoxville with a joint appointment at the Oak Ridge National Laboratory. Their goal is to increase the efficiency of redox flow batteries and enable the power grid to accommodate massive quantities of renewable power. “This award will help us to build a scale model – about the size of a credit card – of a fully functional redox flow battery,” says Dr. McKone. “Our group will then design and implement a new type of analytical platform that we can use to understand – and then improve – its efficiency.”

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NSF Grant Funds Pitt and Drexel Research that Could Revolutionize Water Sanitation

he National Science Foundation will fund collaborative research at the Swanson School of Engineering and Drexel University’s College of Engineering that could transform the way we sterilize water on demand and in larger scales.

The project, “Collaborative Research: Regulating homogeneous and heterogeneous mechanisms in sixelectron water oxidation,” will receive $473,065, with $222,789 designated for Pitt’s team. Led by Associate Professor John Keith, the research aims to discover a simpler and less energy-intensive way to create ozone, a molecule that the U.S. Food and Drug Administration has approved for water and food sanitation since 2001. “Whether ozone is good or bad depends on where it is,” explains Dr. Keith. “Ozone in the upper atmosphere shields the Earth from the sun’s ultraviolet rays, but it’s also the main ingredient in smog that damages your lungs if you breathe it.” However, what makes ozone hazardous for lungs also makes it excellent for water sanitation. When ozone is “bubbled” into bacteria-infected water, it kills the bacteria and sterilizes the water, like chlorine in swimming pools or sanitation facilities. But unlike chlorine, which can persist in the environment and cause problems over time, ozone safely and fully decomposes in water after a few hours. Countries like Brazil have used ozone as a substitute for chlorine disinfectants for decades, but current technologies usually require too much energy, which increases the cost. Dr. Keith’s research group will use computer modeling to study how water can react to form ozone in electrochemical cells. “Fuel cells can be used to cleanly convert molecules like hydrogen and oxygen into useful electricity to power homes and cars with little to no harmful waste,” said Dr. Keith. “We want to find out how to flip that around and use electricity to cleanly convert water into useful ozone.” Besides making safe drinking water more accessible, energetically efficient production of ozonated water would be extremely helpful for hospitals that need a continual supply of fully sterile water. If an electrochemical process is found, it potentially could be commercialized, perhaps as portable appliances available world-wide for home and commercial use. Dr. Keith will be working with Maureen Tang, PhD, assistant professor of chemical and biological engineering at Drexel University in Philadelphia.

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Cracking the Ethylene Code Researchers Find New, LowerCost Way to Separate Valuable Ethylene from Ethane Gas

rom soda bottles to polyester clothing, ethylene is part of many products we use every day. In part to meet demand, the Shell Oil Company is building an ethane cracker plant in Beaver County, Pa., specifically to produce ethylene molecules from the abundant ethane found in natural gas. However, the chemical reaction used to convert ethane into valuable ethylene is incomplete, so such plants produce an impure mixture of ethylene and ethane. Separating pure ethylene from ethane is a difficult and costly process, but one that new research from the University of Pittsburgh’s Swanson School of Engineering is poised to streamline. The technique investigated in two new papers would avoid liquefaction and distillation by designing a material that only binds ethylene molecules, thus separating them from ethane. Ethylene is an olefin – a molecule with an unsaturated bond (like unsaturated fats). Current methods of separating ethylene from ethane involve cooling the mixture to very low temperatures, liquefying it, and feeding it into a large distillation column, which is an energy-intensive and costly process. Developed by a team led by Swanson School Professors Karl Johnson and Götz Veser, and Professor Nathaniel Rosi from Pitt’s Department of Chemistry, this new process would potentially save a great deal of energy, reducing carbon emissions and costs at the same time. The heart of this new separation method is isolated copper atoms that olefins like ethylene can bond to strongly. Since copper atoms naturally want to clump together, which destroys their ability to bond with olefins,

the Pittsburgh researchers used metal-organic frameworks (MOFs) to effectively isolate single atoms of copper in the right location to produce high-grade ethylene at least 99.999 percent pure. “The uniqueness of this material is that the isolated copper atoms are in the right oxidation state and the right geometry within the metal organic framework to provide very high selectivity – higher than other adsorption methods – and it can easily be scaled up,” said Dr. Johnson, William K. Whiteford Professor and Associate Director of the Center for Research Computing. “MOFs are a practical alternative to an inefficient and costly process.” “Designing Open Metal Sites in Metal-Organic Frameworks for Paraffin/Olefin Separations,” (DOI: 10.1021/jacs.9b06582) was published in the Journal of the American Chemical Society and co-authored by Mona H. Mohamed, PhD, Austin Gamble Jarvi, Sunil Saxena, PhD, and Nathaniel Rosi, PhD, from Pitt’s Chemistry Department; and Yahui Yang, Lin Li, PhD, Sen Zhang, Johnathan Ruffley, Götz Veser, PhD, Karl Johnson, PhD, from the Department of Chemical and Petroleum Engineering. Rosi holds a secondary appointment in Chemical and Petroleum Engineering. “Fundamental Insights into the Reactivity and Utilization of Open Metal Sites in Cu(I)-MFU-4/,” (DOI: 10.1021/acs.organomet.9b00351) was published in Organometallics and was co-authored by Lin Li, PhD, Yahui Yang, Mona H. Mohamed, PhD, Sen Zhang, Götz Veser, PhD, Nathaniel Rosi, PhD, and Karl Johnson, PhD.

9 PhDs Awarded Derrick Amoabeng, “Fundamentals and Material Science Aspects of Particle-filled Polymer Blends.” (Advisor: Sachin Velankar)

Northwestern Engineering Dean Julio M. Ottino Selected as 2019 Covestro Distinguished Lecturer

n honor of his influential work in diverse fields from fluid dynamics to geophysical sciences, Northwestern University’s Julio M. Ottino, PhD was named the Covestro Distinguished Lecturer by the Department of Chemical and Petroleum Engineering. Dr. Ottino is Dean of the Robert R. McCormick School of Engineering and Applied Science at Northwestern University and Applied Science at Northwestern University. He also holds the titles of Distinguished Robert R. McCormick Institute Professor and Walter P. Murphy Professor of Chemical and Biological Engineering. His research has been featured on the covers of Nature, Science, Scientific American, the Proceedings of the National Academy of Sciences of the USA, and other publications. The Covestro Distinguished Lectureship (a continuation of the Bayer Distinguished Lectureship) is presented annually by the Department and recognizes excellence in chemical education, outreach and research. The lecture is sponsored by Covestro LLC, a world-leading supplier of high-tech polymer materials. “The effects of Dr. Ottino’s work have rippled through so many fields, including fluid dynamics, granular dynamics, microfluidics, geophysical sciences, and nonlinear dynamics and chaos,” says Steven R. Little, PhD, the William Kepler Whiteford Professor and Chair of Chemical and Petroleum Engineering. “Our department is honored to welcome such a widely influential scientist to campus.” “Covestro is proud to sponsor the Distinguished Lecture Series through our continued partnership with the Swanson School of Engineering, and we join the university in extending a warm welcome to this year’s deserving honoree,” said Don S. Wardius, Senior Manager of University Relations, Covestro LLC. “Dr. Ottino’s impressive career reflects a passion for innovation, entrepreneurship and sustainability – all of which align with Covestro’s vision to make the world a brighter place.” Dr. Ottino received his PhD in chemical engineering at the University of Minnesota and held positions at UMass/Amherst, and chaired and held senior appointments at Caltech and Stanford. He has been recognized by AlChE with the Alpha Chi Sigma Award, the William H. Walker Award, the Institute Lecture, and was named one of the “100 Chemical Engineers of the Modern Area.” He was awarded the Fluid Dynamics Prize from the American Physical Society and the Bernard M. Gordon Prize for Innovation in Engineering and Technology Education from the National Academy of Engineering, the nation’s highest award for engineering education, for the development of Whole-Brain Engineering at Northwestern. He is a member of both the National Academy of Engineering and the American Academy of Arts and Sciences.

Florencio Serrano Castillo, “Multi-Scale Mathematical Modeling of Airway Epithelium to Facilitate Cystic Fibrosis Treatment.” (Advisors: Robert S. Parker, Timothy E. Corcoran) Hao Chi, “Fundamental Study of Cu-based catalysts for Methanol Oxidation.” (Advisor: Götz Veser, Judith C. Yang) Jenna Gustafson, “Computational Optimization of Metal-Organic Framework (MOF) Arrays for Chemical Sensing.” (Advisor: Christopher E. Wilmer) Alec Kaija, “Porous Pseudomaterials for Studying Structure-property Relationships of Gas Adsorption.” (Advisor: Christopher E. Wilmer) Siying Liu, “Quantitative Prediction of Segregation at Process Scale.” (Advisor: Joseph J. McCarthy) Karthikeyan Saravanan, “Computational High Throughput Searches for Efficient Catalysts.” (Advisor: James R. McKone) Michael Taylor, “Ligand-Protected Nanocluster Stability, Doping, and Prediction.” (Advisor: Giannis Mpourmpakis) Yahui Yang, “Towards a More Sustainable Chemical Process Industry: Engineering Nanocatalysts for Natural Gas Utilization and Carbon Dioxide Conversion.” (Advisor: Götz Veser)

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A Shocking New Way to Treat Infections

itanium has many properties that make it a great choice for use in implants. Its low density, high stiffness, high biomechanical strength-to-weight ratio, and corrosion resistance have led to its use in several types of implants, from dental to joints. However, a persistent problem plagues metal-based implants: the surface is also a perfect home for microbes to accumulate, causing chronic infections and inflammation in the surrounding tissue. Consequently, five to 10 percent of dental implants fail and must be removed within 10-15 years to prevent infection in the blood and other organs.

ChemE Recruits New Assistant Professor for 2020 Mohammad Masnadi, PhD is an expert in energy and climate science, climate policy design, and sustainable engineering. Before joining Pitt, Dr. Masnadi completed his postdoctoral studies at Stanford University in the School of Earth, Energy and Environmental sciences. He worked with Prof. Adam Brandt on the Environmental Assessment and Optimization group and is interested in energy and environment interdisciplinary research topics, such as data-driven lifecycle assessment, sustainable processes, applied catalysis, and process integration and intensification. Prior to Stanford, Dr. Masnadi collaborated with the Boeing Company on an investigation into commercial scale production of aviation biofuels from lignocellulosic materials in North America. He has published numerous papers in the in leading journals in energy and climate science, including Science, Nature Energy, Applied Energy, and Energy & Environmental Science. He earned his PhD in chemical and biological engineering with a sub-specialization in management science from the University of British Columbia in Vancouver.

New research from Assistant Professor Tagbo Niepa introduces a revolutionary treatment for these infections. He is utilizing electrochemical therapy (ECT) to enhance the ability of antibiotics to eradicate the microbes. “We live in a crisis with antibiotics – most of them are failing. Because of the drug- resistance that most microbes develop, antimicrobials stop working, especially with recurring infections,” said Dr. Niepa, who holds secondary appointments in civil and environmental engineering and bioengineering. “With this technique, the current doesn’t discriminate as it damages the microbe cell membrane. It’s more likely that antibiotics will be more effective if the cells are simultaneously challenged by the permeabilizing effects of the currents. This would allow even drug-resistant cells to become susceptible to treatment and be eradicated.” The novel method passes a weak electrical current through the metal-based implant, damaging the attached microbe’s cell membrane but not harming the surrounding healthy tissue. This damage increases permeability, making the microbe more susceptible to antibiotics. Since most antibiotics specifically work on cells that are going to replicate, they do not work on dormant microbes, which is how infections can recur. The ECT causes electrochemical stress in all the cells to sensitize them, making them more susceptible to antibiotics. Dr. Niepa hopes this technology will change how infections are treated. His lab group focused on Candida albicans (C. albicans), one of the most common and harmful fungal infections associated with dental implants. But while dental implants are one exciting application for this new technology, he says it has other potential applications, such as in wound dressings. The paper, “Electrochemical Strategy for Eradicating Fluconazole-Tolerant Candida albicans using Implantable Titanium,” (DOI: 10.1021/acsami.9b09977) was published in the journal ACS Applied Materials & Interfaces. Co-authors are Eloise Eyo Parry-Nweye, Nna-Emeka Onukwugha, Sricharani Rao Balmuri, Jackie L. Shane, Dongyeop Kim, and Hyun Koo.

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AWARDS HONORS Faculty Awards Associate Professor Ipsita Banerjee received the Swanson School’s 2019 Faculty Diversity Award. The Faculty Diversity Award Committee noted Dr. Banerjee’s accomplishments: • Commitment to community engagement through active participation in INVESTING NOW program, as well as collaboration the Carnegie Science Center and REU programs; • Leadership and mentorship for women in STEM, through participation in the Women in STEM Conferences and AlChE Women’s Initiative Committee (WIC); • Recognized excellence in mentorship, including the 2016 Summer Research Internship (SRI) Faculty Mentor Award by PITT EXCEL program; • Service to the Swanson School in the recruitment and retention of underrepresented students through various internal and external programs. Beyond her work with organizations on campus, Dr. Banerjee devotes time and effort into programs like the Carnegie Science Center’s CanTEEN Career Exploration Program, sharing her experience with middle school girls and encouraging them to pursue an education in STEM. She has also been involved with the Women Student Networking conference, AlChE Women’s Initiatives Committee, and in panels for Women in Science and Medicine organized by UPMC.

Marking her ability to inspire students through novel demonstrations of complex subjects as well as her mentoring of women and underrepresented minorities, Assistant Professor Susan Fullerton was awarded the 2018 James Pommersheim Award for Excellence in Teaching by the Department of Chemical and Petroleum Engineering. The Pommersheim Award was established by the Department and James M. Pommersheim ’70 to recognize departmental faculty in the areas of lecturing, teaching, research methodology, and research mentorship of students. Dr. Pommersheim, formerly Professor of Chemical Engineering at Bucknell University, received his bachelor’s, master’s and PhD in chemical engineering from Pitt. Associate Professor John Keith received two awards to fund a collaboration with a researcher at the University of Luxembourg. Dr. Keith who is also the R.K. Mellon Faculty Fellow in Energy, received the equivalent of $89,000 from the Luxembourg National Research Fund as well as a $26,746 NSF Travel Award supplement to support a 10-month visit to Luxembourg, where he will work with Prof. Alexandre Tkatchenko, a global expert in developing atomistic machine learning methods that use artificial intelligence to make computer simulations faster and more accurate. Together, the researchers will study complex reaction mechanisms, such as carbon dioxide conversion into fuels and chemicals, and environmentally green chemical design of

molecular chelating agents. The researchers also plan to develop a modern textbook on quantum chemistry and contemporary methods to study chemical bonding that would educate the next generation of computational researchers. In recognition of his “service and commitment to the field of chemistry over the years, with particular emphasis on efforts to reinvent chemical engineering education in the Pittsburgh area,” the Pittsburgh Section of the American Chemical Society named Professor Steven R. Little as recipient of its 2018 Pittsburgh Award. Established in 1932 by the Pittsburgh Section of ACS, the Pittsburgh Award recognizes outstanding leadership in chemical affairs in the local and larger professional community and symbolizes the honor and appreciation accorded to those who have rendered distinguished service to the field of chemistry. A four-professor team from the Department was among the recipients of 2019 seed grants from Pitt’s Mascaro Center for Sustainable Innovation. The grants support graduate student and postdoctoral fellows on one-year research projects that are focused on sustainability. The research, Chemical Recycling of Polyethylene to Ethylene, includes professors Eric Beckman, Robert Enick and Götz Veser, and Associate Professor Giannis Mpourmpakis.

Student Awards Graduate student Charles Griego is one of nine University of Pittsburgh students awarded a 2019 National Science Foundation Graduate Research Fellowships. Seven Pitt students and one alumnus also earned an honorable mention. Mr. Griego works with Dr. John Keith to evaluate computational models used for high-throughput screening of catalysts that improve chemical processes. He graduated from the New Mexico Institute of Mining and Technology in 2017 with a B.S. in Chemical Engineering. He serves as President of Pitt’s Chemical Engineering Graduate Student Association and plans to become a professor to fulfill his desire for teaching and inspiring students in STEM. The Atlantic Coast Conference (ACC) selected Gillian Schriever ChemE ’19 as one of the two ACC candidates for 2019 NCAA Woman of the Year. The NCAA Woman of the Year honors female student-athletes whose performance in academic achievement, athletics excellence, service and leadership stands out throughout their collegiate careers. Ms. Schriever currently works as a Business Technology Analyst at Deloitte. During her undergraduate work in the Steven Little group, she researched polymer microspheres as a method for treating dry eye disease, and later interned with the Bettis Naval Nuclear Laboratory.

2019 Faculty Promotions and Appointments Susan Fullerton, appointed Bicentennial Board of Visitors Faculty Fellow J. Karl Johnson, appointed William Kepler Whiteford Professor John Keith, to Associate Professor with tenure Giannis (Yanni) Mpourmpakis, to Associate Professor with tenure Christopher Wilmer, appointed William Kepler Whiteford Fellow

Distinguished Alumnus Hanwant Singh Receives 2019 ChemE Distinguished Alumni Award

his year’s recipient for the Department of Chemical and Petroleum Engineering is Hanwant Singh, MS ’70, PhD ChE ‘72, Scientist (retired) at the NASA Ames Research Center and Director of the Atmospheric Chemistry Laboratory at SRI. Dr. Singh was one of six individuals representing each of the Swanson School’s departments along with one overall honoree representing the entire school at the 55th annual Distinguished Alumni Banquet. “For the past 25 years, Dr. Singh has applied the knowledge he gained from the Indian Institute of Technology and Pitt to better understand the composition and chemistry of our atmosphere,” said James R. Martin II, U.S. Steel Dean of Engineering. “We acknowledge his contributions in the field of climate science and in recognition of his research legacy at NASA.” Dr. Singh graduated from the Indian Institute of Technology (IIT) in Delhi, India in 1968 and earned his PhD in chemical engineering from the University of Pittsburgh in 1972. He completed further postdoctoral research at Rutgers University. His research focus shifted from engineering to the environment, with the goal to better understand the impact of human activities on the chemistry and climate of the earth’s atmosphere through direct observations and data analysis. Together with his co-workers, Dr. Singh has published over 220 scientific papers (h-index: 84; 21000 citations) and one textbook in this area. An environmental focus has provided him the opportunity to dedicate his efforts towards a highly relevant societal concern as well as the privilege of collaborating with partners from around the world. He shared the HJ Allen Prize for best paper with Nobel Laureate P. Crutzen. Prior to his recent retirement, Dr. Singh led a group of scientists at the NASA Ames Research Center and was a Director of the Atmospheric Chemistry Laboratory at SRI, formerly the Stanford Research Institute.

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For Those too Tired to Brush ChemE’s Emily Siegel Part of 2019 Randall Family Big Idea Grand Prize

mily Siegel, a Pitt senior majoring in chemical engineering and biological sciences, admits she’s part of a generation of ever busy, on-the-go multitaskers. Like many people her age, she’s fallen into bed after a long day of classes and late night of studying without even brushing her teeth. The exhausting experience has propelled Siegel’s entrepreneurial path. In a product design class last fall, chemical engineering professor and veteran innovator-entrepreneur Eric Beckman gave an assignment: “He challenged us to think of a problem and come up with a product to solve it,” she said. The memory of those multiple late nights sparked her idea. “If I had something on my nightstand that I could use right then…” she thought. Her solution: Trek, a biodegradable chewing gum that kills bacteria and removes and prevents

plaque, marketed initially toward busy young adults. Siegel’s attention-grabbing pitch cites a study by insurer Delta Dental that leaves little doubt that there’s a real problem for Trek to solve: The research found that 37 percent of adults ages 18 to 24 have gone two or more days without brushing their teeth. Siegel pitches Trek as better than what’s on the market today: It removes and prevents plaque, something ordinary gum can’t do, she said. “And it’s better for the environment because it creates no plastic waste, unlike disposable single-use toothbrushes. It’s 100% biodegradable.” Siegel envisions that this product not only will benefit busy millennials, but also will appeal to travelers, members of the military and people in places where clean water is difficult to come by. It’s a winning idea that’s being advanced through the Big Idea Center, the Pitt Innovation Institute’s hub for student entrepreneurship programming.

Trek took the top prize in the most recent Big Idea Blitz, a 24-hour event in which student innovators recruit fellow students to their teams and work with Innovation Institute entrepreneurs-inresidence to develop their ideas, understand the market need and hone their pitches.

More Big Ideas The Randall Family Big Idea competition, coordinated by the University of Pittsburgh Innovation Institute, is open to all Pitt students from first-year through postdoc. Established in 2009 by Pitt alumnus Bob Randall (A&S ’65) and family, the competition is the region’s largest student innovation and entrepreneurship program. The annual competition kicks off in February, and culminates in a final round in March, in which 50 teams vie for a total of $100,000 in prize money. That’s where the product became Trek, as Siegel – with only five minutes left to complete her pitch – hurriedly searched for synonyms for

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“on-the-go” and found the short and sweet name that connotes being on the move. In March, Siegel paired up with Lauren Yocum, a biology major, as Team Trek to compete in the Randall Family Big Idea Competition. They finished first among 50 finalists. Sam Bunke, a chemical engineering major, who, like Siegel and Yocum will graduate in December, has joined the team to further advance the product. Trek’s prize money – $1,500 from the Big Idea Blitz and the $25,000 Randall Family Big Idea Competition grand prize – are going toward further development of this idea around which Siegel intends to create a company and an entrepreneurial career. Her summer plans include participating in Pitt’s Blast Furnace student accelerator. Babs Carryer, director of the Big Idea Center, said, “We offer award money to teams like Trek to encourage and support them in their innovation and entrepreneurial endeavors. I have high hopes for Trek being one of the Big Idea Center’s latest student startups.”

Established in 2009 by Pitt alumnus Bob Randall (A&S ’65) and family, the competition is the region’s largest student innovation and entrepreneurship program. The annual competition kicks off in February, and culminates in a final round in March, in which 50 teams vie for a total of $100,000 in prize money. Read more about this year’s winning teams on the Innovation Institute blog at blog.innovation.pitt.edu. Siegel’s drive and desire to take this product to market were key factors in the Big Idea Center’s decision to send Trek to represent Pitt in the ACC InVenture Prize competition set for April 16-17 at North Carolina State University. The choice was made before the Randall Family Big Idea Competition winners were selected. “The Randall judges’ agreement is added confirmation that Trek is a strong competitor,” Carryer said.

In 2018, Pitt’s Four Growers team, which is developing a robotic tomato harvesting system, placed second in the ACC competition after winning the Randall Family Big Idea competition. The company recently moved into offices on Pittsburgh’s North Shore. The ACC InVenture Prize is an innovation competition in which teams of undergraduates representing Atlantic Coast Conference universities pitch their inventions or businesses to a panel of judges in front of a live audience. Five finalists will compete for a total of $30,000 in prizes. Innovation Institute entrepreneur-in-residence Don Morrison, who mentored Trek through the Randall Family Big Idea Competition, is helping the team hone its pitch and business model in anticipation of this next challenge. Morrison, former CEO of American Eagle Outfitters, is committed to helping young entrepreneurs by being the mentor he never had. “I had great business mentors who helped me understand retail, but I didn’t have an entrepreneurial mentor. Throughout my career I developed innovations that solved real problems for my companies. My solutions could have been taken to market to solve the same problem for other retailers. That’s why I’m passionate about paying it forward through entrepreneurial mentorship,” Morrison said. “The Trek team is very coachable and passionate about what they’re doing. Their idea solves a real problem. These are key ingredients for success,” he said. “I think that Trek really is a big idea.” Author: Kimberly K. Barlow, University Communications

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Wave the Virtual Checkered Flag

ChemE Grad Student Develops Software for Computational Nanocar Race

n 2017 six teams of scientists from around the globe came together for the world’s smallest car race. But there were no revving engines or steering wheels in this competition – only a group of scientists behind a computer, navigating molecular vehicles on a disc 100 times thinner than a strand of hair. The International Nanocar Race, hosted by the French National Center for Scientific Research in Toulouse, plans to relaunch this event in 2021, and researchers from the University of Pittsburgh want to create a way to help participants prepare. Kutay Sezginel, a chemical engineering PhD candidate at the Swanson School of Engineering, developed software that can be used to design these molecular cars and hopes to facilitate a way for scientists to come together for a computational version of the car race. This work was done in collaboration with his research advisor, Assistant Professor Christopher Wilmer. The International Nanocar Race gives scientists the opportunity to use a special electron microscope to simultaneously study up to four molecular cars. Participants have separate monitors and controls to operate their vehicles, and each nanocar is placed on individual gold

surfaces fitted with zig-zagged grooves that they must maneuver to reach the finish line 100 nanometers away. This video game-like experience is an opportunity for scientists to advance their understanding and control of molecular motion. “The drivers are not allowed to touch or push the cars with the microscope; instead, they use electrons from the tip of a scanning tunneling microscope (STM) to move their molecules,” Sezginel explained. “As electrons flow through the molecule, its chemical structure determines how the nanocar moves. It affects things such as the speed and directionality of its motion.” The two believe that their computational approach could help participants find better ways to model the motion of nanocars. They hope to host a computational version of the race that could function as a more time efficient and economical method of testing and fine-tuning design materials. “The design of the nanocar is important and has an impact on performance,” Mr. Sezginel said. “Using computation to improve our understanding of which methods and molecular designs better

model diffusion will allow us to create high quality nanocars without cumbersome lab experiments.” Their computational race may also prove useful as a training simulation for participants of the second International Nanocar Race. “Not all of the drivers in the nanocar race had experience using electron microscopes, and they had to train extensively before the event,” Mr. Sezginel said. “Running electron microscope experiments is expensive, difficult to set-up, and not always readily available as it is a common tool for research. I hope to write software that mimics the electron microscope so that the drivers can use it to prepare for the event.” In February 2018, when the second nanocar race was announced, 23 teams declared an interest in participating, and by mid-2018, 13 teams from eight countries pre-registered for the event. “It’s my sense that designing better nanocars today is at least 50 percent art and 50 percent science,” said Dr. Wilmer. “Having this nanocar race allows individuals to demonstrate that they can make non-arbitrary changes to small molecules to impart some simple function.”

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Pitt Chem-E-Car Team Qualifies for National Competition

ndergraduate students from the Department of Chemical and Petroleum Engineering brought two cars crossing the finish line in this year’s Regional Chem-E-Car Competition at the 2019 American Institute of Chemical Engineers (AIChE) MidAtlantic Regional Student Conference. Their placements qualify them to compete in the AIChE Chem-ECar International Competition at the AIChE Annual Conference in Orlando, Fla. The Pitt team placed third and fifth for their two cars out of the 23 raced in the competition. The qualifying teams are: 1. Virginia Tech 2. Stony Brook University 3. University of Pittsburgh

4. City College of New York 5. University of Pittsburgh (2) 6. Rutgers University

The Chem-E-Car Competition requires student teams to create a small car with chemical propulsion and stopping mechanisms such that it will travel a specified distance and carry a payload (0-500 ml of water). Prior to the competition, all teams had to complete safety training and testing and submit an engineering documentation package. Teams also had to provide a poster detailing the research they conducted for the creation of their car and pass the safety inspection to ensure that their car will compete safely. “The team was able to successfully create not only one car that placed in the top five, but two. It’s an impressive feat that they should be proud of,”

says Taryn Bayles, PhD, vice chair for education and professor of chemical and petroleum engineering. “We’re excited to see what the competition in November brings.” On the day of the competition, the team received their chemicals and were provided the distance that their car must travel, which was 56 feet this year. The MidAtlantic Regional Student Conference, which included institutions in New York, Pennsylvania, Delaware, New Jersey, Maryland, Virginia and West Virginia, took place April 5-7, 2019, at Penn State University. Pitt’s Chem-E-Car team is made of a diverse group of students who range from first-years to seniors with majors in chemical engineering, biology, and electrical and computer engineering. Chem-E-Car team members who were at the Regional Conference include: Michael Bosley, Michael Bremer, Simon Cao, Claibourne Countess, Jean Fiore, Nicholas Hages, Pamela Keller, Harold Moll, Kevin Padgett, Anthony Popovski, Charles Robinson, Mor Shimshi, Grace Watson and Shiva Yagobian. The team was sponsored by Lubrizol and BASF. In addition to the ChemE Car competition, the ChemE Jeopardy team competed against 18 other teams, and after three rounds of competition made it to the finals to face teams from UPenn and Johns Hopkins. Jeopardy team members included Michael Bremer, Kenton Quach, Charles Robinson and Nicholas Youwakim.

Swanson School of Engineering Department of Chemical and Petroleum Engineering 940 Benedum Hall 3700 O’Hara Street Pittsburgh PA 15261 Return Service Requested

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Building a Better Chemical Building Block NSF Awards Giannis Mpourmpakis $355K for Work on Olefins

lefins, simple compounds of hydrogen and carbon, serve as the building blocks in chemical industry and are important for the synthesis of materials, including polymers, plastics and more. However, creating them can be problematic: it requires the use of fossil fuels, energy-intensive “cracking” facilities, and limited production control. But engineers at the University of Pittsburgh are using advanced computing to develop more efficient means of production. The National Science Foundation awarded Giannis (Yanni) Mpourmpakis, Bicentennial Alumni Faculty Fellow and associate professor, $354,954 to continue

his research into a promising but poorly understood method of creating olefins: the dehydrogenation of alkanes on metal oxides. The team in Dr. Mpourmpakis’ CANELa lab will use computational modeling and machine learning to understand how the reaction takes place, and use that knowledge to screen a wide range of metal oxides and their properties for use in the process. “The success of shale gas in the U.S. has transformed the chemical market and have made light alkanes a great feedstock to produce olefins. However, there is a knowledge gap in the understanding of the mechanism behind turning alkanes into olefins,” says Dr. Mpourmpakis. “Determining

how this reaction takes place will allow us to computationally screen metal oxide catalysts and identify the exact active sites on the catalyst, limiting costly and lengthy trial-anderror experiments in the lab.” The advancement of catalyst discovery will have wide-ranging impacts for the chemical industry and the U.S. economy, enabling more efficient and cost-effective chemical production using the nation’s abundant natural gas reserves. Dr. Mpourmpakis’ team will work with the RAPID Manufacturing Institute and Pitt’s Center for Research Computing on this project through August 2022.

UNIVERSI T Y OF PI T T SBURGH | SWANS O N S C H O O L O F EN G I N EER I N G | C H EM E N EW S | FA LL 2019