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Home » Archives for 2023

Archives for 2023

Dylan Andrews

Rising Scholars: Dylan Andrews

December 6, 2023 by Jennifer Brown

Some students begin their college careers knowing they want a good education but unsure about what comes next, while others move in to their dorms with the next steps toward their career firmly in mind.

Dylan Andrews, senior honors chemistry major, was one of the latter. A native Tennessean, Andrews came to the University of Tennessee, Knoxville in pursuit of an education that would ultimately get him to medical school, starting with an undergraduate degree in chemistry.

“I was fortunate enough to have a really amazing chemistry instructor in high school, Mr. Mark Page. He was one of those teachers who truly makes an impact on you and he really helped me develop a love for chemistry,” said Andrews.

As he pursued his degree at UT, Andrews began to see participating in research as an opportunity to make the most of his time at the university and better prepare himself for the future. He broached the topic with Professor Janice Musfeldt, who was teaching one of his classes at the time.

“I think this is a really good example of how students can get involved in research in the department. Dr. Musfeldt and I built a good relationship over the course of the semester. I also met one of her graduate students and attended a seminar delivered by her colleague, Hans Bechtel. This let me get to know her group and her research, while showing her that I was engaged and interested,” said Andrews.

Hans Bechtel is the infrared program lead for the Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory. His ongoing relationship with the Musfeldt Group has led to him co-authoring several publications with its members. Bechtel visited the university to deliver a seminar and, over the course of conversation afterwards, suggested Andrews apply for a Department of Energy (DOE) summer internship at the Lawrence Berkeley Lab later in the year.

A young black man wearing a black dress shirt and a silver bracelet on his right wrist. He leans forward against a silver railing. Behind him is a light colored wall with canvas prints of journal covers. He looks at the camera with a pleasant neutral expression.

The next semester Andrews embraced research in the chemistry department as the next step toward his goals. He registered for the undergraduate research course and joined the Musfeldt lab. Heeding Bechtel’s advice, Andrews also applied for and was awarded a place in the DOE summer program at Lawrence Berkeley.

Near the end of spring semester, Andrews participated in the Department of Chemistry’s annual Undergraduate Research Symposium, presenting a poster to a panel of judges including departmental alumni, retired faculty, and industry partners. This experience gave Andrews his first chance to speak publicly about his research; an opportunity that would pave the way for future poster presentations.

At the end of his internship at Lawrence Berkeley Lab, Andrews entered and placed third in a poster competition designed to evaluate the presentation skills of the participants. The presentations were conducted via Zoom, allowing members of Andrews’ research team in the Musfeldt Group to join and support him.

Andrews plans to graduate in December 2024 and go on to medical school. He believes his experience in the Department of Chemistry and the relationships forged there have prepared him to meet the challenges of a future in medicine.

“Dr. Musfeldt, and really every faculty member I’ve worked with in the department, do everything they can to plug their students into new opportunities and point out things they could do to better themselves as students and researchers. I would probably never have known about that DOE internship if I hadn’t been introduced to Dr. Bechtel,” said Andrews. “The relationships I’ve developed and the support I’ve experienced in the chemistry department have really helped me excel as a student, which will help me through all the next stages of my education and career.”

 

 

Filed Under: News, Physical Chemistry, Undergraduate Student Spotlight Tagged With: Janice Musfeldt, physical chemistry

headshot

Xue Group Publishes in Nature Communications

November 17, 2023 by Jennifer Brown

The Xue Research Group has published their recent work in the journal Nature Communications. The Xue Group is helmed by Professor Ziling (Ben) Xue, whose work includes materials chemistry and the study of magnetism.

Xue’s paper, “Haldane topological spin-1 chains in a planar metal-organic framework” describes his group’s work exploring the magnetic properties of NiBO. NiBO was previously reported as part of a family of two-dimensional metal coordination polymers, also known as MOFs (Metal-Organic Frameworks) but the possible topological magnetic properties of the material had not been investigated.

Xue’s team used a variety of techniques to examine the material, including variable-temperature powder neutron diffraction, inelastic neutron scattering, and Monte Carlo simulations of the spin-1 chains found in NiBO. They began testing not knowing what NiBO would reveal but the results of their work showed the material fell into a particular category of magnetic materials known as Haldane topological solids.

Haldane topological materials possess a specific magnetic characteristic that makes them potentially useful in spintronics (or spin electronics) and quantum computing. Xue’s findings could be relevant to the development of next-generation storage materials and the future of medical detectors.

Xue’s team included recent PhD graduate Pagnareach Tin and current PhD student Michael Jenkins, whose work he described as critical to the success of the project. The team also collaborated with Jie Xing and Rongyin Jin at the University of South Carolina, Nils Caci and Stefan Wessel at RWTH Aachen University in Germany, J. Krzystek at National High Magnetic Field Laboratory, and Zheng Gai, Cheng Li, Luke Daemen, and Yongqiang Cheng at Oak Ridge National Laboratory.

Read the full article here.

Filed Under: Inorganic Chemistry, News Tagged With: inorganic, Xue

Jones Receives the NVIDIA GPU Award for Best GPU Poster

September 25, 2023 by newframe

Grier Jones Award

Grier Jones, fifth year chemistry PhD student, won a poster competition at the spring meeting of the American Chemical Society (ACS). His poster, titled “Exploring the topology of electronic correlation with graph neural networks” earned the NVIDIA GPU Award for Best GPU Poster. The award targets excellent computational chemistry research using a graphical processing unit (GPU). 

GPUs are most often associated with the high-quality images seen on gaming computers. However, the highly parallelized architecture of GPUs offers an acceleration platform that can outperform central processing units (CPUs) when processing large amounts of data in parallel. This has implications for scientific computing and machine learning applications, which have traditionally used CPUs.

Jones has developed a novel computational model that incorporates GPUs with graph neural networks (GNNs) and topological data analysis (TDA) to explore the topology of electron correlation. Jones notes this project is unique in that it allows him and fellow researchers to look at electron correlation in the context of machine learning from a new perspective.  

Jones joined the UT Department of Chemistry as a graduate student in 2018. He began working with Associate Professor Konstantinos Vogiatzis, whose lab and research group supported Jones and helped develop the work featured in his award-winning poster. 

“It was amazing to win this award because there are many successful scientists in our field, a few of which I know personally, that have won this award,” Jones said. He went on to express his gratitude for the Graduate Student Senate Travel Award and Vogiatzis’ NSF-CAREER award, which made it possible for him to participate in the ACS Spring 2023 meeting and the poster competition. 

Shortly after winning the poster award, Jones was also named a Gleb Mamantov Graduate Chemistry Scholar by the Department of Chemistry. The poster award, which provided a professional workstation-level NVIDIA GPU, and the Mamantov prize allowed Jones to build an exceptional PC.

“I am very grateful for both awards because building my own PC was a dream come true that I did not think I was going to be able to do until after graduate school,” said Jones. “I have it set up for both work-related computational tasks, which I run daily, and Windows, which lets me edit documents with Microsoft Office and do some gaming.”

Jones’ research was developed with GPUs provided by the Infrastructure for Scientific Applications and Advanced Computing (ISAAC) cluster at UT. Jones described the opportunities and support available at the university as a great environment that has contributed to his intellectual growth and academic exploration. 

Prior to joining the chemistry department at UT, Jones earned his undergraduate degree at the College of Charleston, where he became very passionate about computational science as it applies to machine learning and chemistry. Pursuing the Interdisciplinary Graduate Minor in Computational Science and working with Vogiatzis has allowed him to continue exploring these research areas. 

“Professor Vogiatzis has really pushed me to new heights, while allowing me to integrate my passions into our projects. I would say this is exactly what any student would want from their graduate school experience; freedom, intellectual satisfaction, and recognition of their achievements,” said Jones. 

Since joining the university, Jones has co-authored three publications in journals such as the Journal of Physical Chemistry Letters and Inorganic Chemistry Frontiers, and has contributed to the book, Molecular Representations for Machine Learning.

Filed Under: newsletter Tagged With: award, graduate students, newletter

Welcome New Department Members

September 25, 2023 by newframe

The Department of Chemistry welcomed two new faculty members and one new lecturer for the academic year 2023-2024. The new additions bring our department up to 24 faculty members and 10 lecturers, and will expand both our research and teaching capacity.

Yingwen Cheng – Assistant Professor, Analytical Chemistry

Yingwen Cheng earned dual bachelor’s degrees in chemistry and chemical engineering from Shandong University, China, and a PhD in chemistry from Duke University. After completing his postdoctoral training at the Pacific Northwest National Laboratory, he began his academic career at Northern Illinois University as an assistant professor in 2018. He is a recipient of the Doctoral New Investigator Award from the American Chemical Society Petroleum Research Fund, and was featured as an Emerging Investigator by journals Nanoscale and Energy & Fuels. Cheng’s research aims to develop new chemical principles to explain and control electrochemical processes for inter conversion of electrical and chemical energy. The results of this work contribute to electricity-driven chemical manufacturing and renewable electricity storage for transportation and smart power grids. 

Brendon McNicholas – Assistant Professor, Inorganic Chemistry

Brendon McNicholas completed his bachelor’s degree in chemistry at the University of California, Berkeley in 2014. While at Berkeley, he conducted undergraduate research in Professor John Arnold’s group. In 2020, he earned his PhD in physical inorganic chemistry from the California Institute of Technology in Pasadena while working in the research groups of Professors Harry Gray and Robert Grubbs. After a four month postdoctoral appointment in Gray’s group, he accepted a Resnick Postdoctoral Scholar position at CalTech in 2020 with the research group of Professor Ryan Hadt. McNicholas’s research lab uses spectroscopic and electrochemical techniques to develop and characterize next-generation energy conversion and storage technologies. McNicholas is also engaged in the development of more efficient and stable catalysts for small molecule reduction and oxidation, specifically those related to photoelectrochemical water oxidation, fuel cell technology, CO2 reduction, and N2 fixation.

Amanda Clune – Lecturer

Originally from Haymarket Virginia, Amanda Clune completed her bachelor’s degree in chemistry at Hofstra University in 2013.  While at Hofstra, she conducted research under Nanette Wachter. In 2021, she obtained her PhD in physical chemistry in the research group of Janice Musfeldt from UT. Shortly after, she served as a Visiting Associate Professor of Chemistry at Miami University from 2021 until 2023.  

Filed Under: newsletter Tagged With: faculty, newsletter

Nobel Laureate Visits UT

September 25, 2023 by newframe

Shrock

This past spring, the Department of Chemistry co-hosted a lecture featuring Nobel Laureate Richard R. Schrock. Schrock was invited as part of the East Tennessee chapter of the American Chemical Society’s S.C. Lind Lecture Series, which is designed to bring exceptional scientists and researchers to East Tennessee. 

Richard Schrock received the Nobel Prize in Chemistry in 2005 for his work on “the development of the metathesis method in organic synthesis.” In 1990 Schrock successfully produced a metallic compound that aids in metathesis, a process that has contributed to more effective and environmentally sound practices in industry. Schrock shared this award with Yves Chauvin and Robert H. Grubbs.

In his lecture, “How Molybdenum and Tungsten-Based Olefin Metathesis Catalysts are formed from Olefins,” Schrock addressed how heterogeneous and homogeneous alkylidene complexes are formed from olefins. 

More than 100 students and faculty members from the Department of Chemistry, the university, and the East Tennessee chapter of the ACS were in attendance. Following the lecture, Schrock answered questions and engaged with students one-on-one, providing a unique opportunity for graduate students to discuss research with an internationally renowned scientist.

Schrock earned his PhD from Harvard University, followed by a postdoctoral appointment at the University of Cambridge. In 1975 he joined the faculty at the Massachusetts Institute of Technology (MIT), and became a full professor in 1980. Schrock was named the Frederick G. Keyes Professor of Chemistry at MIT in 1989 and is now Professor Emeritus. In 2019, he joined the faculty of his alma mater, the University of California, Riverside, where he is now the Distinguished Professor and George K. Helmkamp Founder’s Chair of Chemistry.

Filed Under: newsletter Tagged With: lind lecture, newsletter

Selected Faculty Updates and Publications for Fall 2023

September 24, 2023 by newframe

Bhavya Sharma, associate professor, was recently awarded a grant by the Wellcome Leap Foundation as part of a $50 million initiative to investigate improved treatment of depression through biologically-matched strategies. 

Grier Jones, fifth year chemistry PhD student, and Associate Professor Konstantinos Vogiatzis recently published a new data-driven quantum chemistry method, based on the reduced-density matrix (RDM) formulation of quantum mechanics, in the Journal of Physical Chemistry Letters. This publication was developed in collaboration with University of Tennessee, Knoxville alumnus Professor A. Eugene DePrince (’05) and his research group at Florida State University.

The Jenkins Lab published their research “Giving Gold Wings: Ultrabright and Fragmentation Free Mass Spectrometry Reporters for Barcoding, Bioconjugation Monitoring, and Data Storage” in the international journal Angewandte Chemie. Graduate students Isabel Jensen and Gurkiran Kaur were co-authors on the piece. The Jenkins Lab also published their research “Statistical copolymer metal organic nanotubes” in the journal Chemical Science. Graduate student Jacob Barrett co-authored the publication.

Tessa Calhoun recently published “Facilitating flip-flop: Structural tuning of molecule-membrane interactions in living bacteria” in Biophysical Journal. The article investigates how the structure of small molecules impacts their initial adsorption and eventual desinations within membranes in the context of living cells.

Professor Janice Musfeldt and graduate student Kevin Smith were recently featured by Lawrence Berkeley National Laboratory for their work with the Advanced Light Source (ALS). The highlight described the work in their paper entitled “Real-Space Infrared Spectroscopy of Ferroelectric Domain Walls in Multiferroic h-(Lu,Sc)FeO3” published in ACS Applied Matter Interfaces.

Associate Professor of Chemistry Konstantinos Vogiatzis, in collaboration with Professor of Mathematics Vasileios Maroulas and Eastman Chemical Company, has published a new machine learning model for predicting the properties of new polymeric materials. Their publication “Polymer graph neural networks for multitask property learning” in npj Computational Materials details the development of the open access machine learning architecture.

Assistant Professor Joshua Baccile recently published “Membrane Permeant Analogs for Independent Cellular Introduction of the Terpene Precursors Isopentenly- and Dimethylallyl-Pyrosphate” in the journal ChemBioChem. This publication was co-authored by visiting scientist Frank M. Rossi, graduate students Dillon McBee, Thomas Trybala, and Zackary Hulsey. REU student Camilla Gonzalez Curbelo and undergraduate student William Mazur were also contributing authors.

This spring Johnathan Brantley, assistant professor, published his article “Exploring the influence of rigid carbocycles on terpenoid copolymer properties” in the Journal of Polymer Science. His article investigates the use of terpenoid materials in addressing the grand challenge of enhancing understanding of the relationship between structure and properties in macromolecules. 

Assistant Professor Ampofo Darko’s publication “Effects of Tethered, Axially Coordinated Ligands (TACLs) on Dirhodium (II,II) Catalyzed Cyclopropanation: A Linear Free Energy Relationship Study” was recently featured in a Virtual Issue. This issue was presented by The Journal of Organic Chemistry, Organic Chemistry Letters, Inorganic Chemistry, Organic Process Research & Development, and Organometallics to highlight the work of early-career researchers. Those included in the issue were nominated by the Editors and Editorial Advisory Board members of the participating journals, and leaders of the ACS Division of Organic Chemistry and Division of Inorganic Chemistry. Researchers were selected based on the quality and novelty of their research, the contributions made during their careers thus far, and their potential to influence the future of chemistry. 

Thanh Do and graduate students Damilola Oluwatoba and Miranda Limbach recently published “Self-Assembly of Cysteine into Nanofibrils Precedes Cystine Crystal Formation: Implications for Aggregation Inhibition” in ACS Appl. Mater. Interfaces. The article explores the relationship between CYS-forming amyloid fibrils and hexagonal CTE crystals. 

Fred Heberle and graduate student Emily Chaisson recently published “Building Assymmetric Lipid Bilayers from Molecular Dynamics Simulations: What Methods Exist and How to Choose One” in the journal Membranes. The article discusses the underlying source of discrepancies in protocols used for creating asymmetric bilayer models. 

Michael Best recently accepted the position of Associate Head of Undergraduate Education in the Department of Chemistry. He replaces David Jenkins, who has stepped down in order to focus on his well-funded research program. Best previously managed the department’s REU program. This year he returned to his alma mater, the University of Texas at Austin, to deliver a Distinguished Alumni Lecture. 

Brian Long published “Atomic Level Interactions and Suprastructural Configuration of Plant Cell Wall Polymers in Dialkylimidazolium Ionic Liquids” in the journal Biomacromolecules. The publication featured the work of a team of UT researchers from Chemistry, the UT Center for Renewable Carbon, and the School of Natural Resources, as well as Oak Ridge National Laboratory and the USDA-Forest Service.

Professor Bin Zhao published “Crystallization-driven Nanoparticle Crytsalsomes” in Angewandte Chemie. The article describes a bottom-up approach for fabricating spherical gold nanoparticle assemblies that mimic colloidosomes.

Filed Under: newsletter Tagged With: faculty, newsletter

Vogiatzis Featured Image

Vogiatzis Group Publishes in Journal of Physical Chemistry Letters

July 31, 2023 by Jennifer Brown

Grier Jones, fifth year chemistry PhD student, and Associate Professor Konstantinos Vogiatzis recently published a new data-driven quantum chemistry method, based on the reduced-density matrix (RDM) formulation of quantum mechanics, in the Journal of Physical Chemistry Letters. This publication was developed in collaboration with University of Tennessee, Knoxville alumnus Professor A. Eugene DePrince (’05) and his research group at Florida State University. DePrince’s group specializes in the development of novel RDM methods for the treatment of strongly correlated electrons.

Strong electron correlation lies at the heart of molecular quantum mechanics and, in particular, at the heart of electronic structure theory. Configuration interaction (CI) theory provides an exact description of strong correlation, but it suffers from exponential scaling with respect to the number of correlated electrons and orbitals. As an alternative, variational two-electron RDM (v2RDM) methods have been introduced since the energy of a many-electron system can be formulated exactly using the two-electron RDMs (2RDMs). One interesting property is that the 2RDM can be formulated without explicit knowledge of the wave function. In practice, finding a wave function that maps explicitly to the 2RDM can be very tricky, and the resulting deviation between CI- and RDM-based methods can be very large.

To resolve this issue, a collaboration between the Vogiatzis and DePrince groups lead to the development of the data-driven v2RDM (DDv2RDM) method to learn CI-quality energies using data generated using the v2RDM-complete active space self-consistent field (CASSCF) method. Using proof-of-principle calculations, they found that the model learns the correction the v2RDM energy near-chemical accuracy (1 kcal/mol). They also introduced the use of SHapley Additive exPlanation (SHAP) values, a feature importance method based on cooperative game theory, to analyze the how their physics-based features affect model performance. The SHAP analysis confirmed that the features that impact the model performance the most (and least) correspond well to insights based on physical principles.

Read the full article here.

Filed Under: News, Physical Chemistry, Vogiatzis Tagged With: Grier Jones, Konstantinos Vogiatzis, physical chemistry, quantum chemistry

Smith diagram

Smith Breaks New Ground with Domain Wall Research

July 25, 2023 by Jennifer Brown

Kevin Smith, recent Ph.D. graduate from the department of chemistry, and Professor of Chemistry Janice Musfeldt have published the results of a collaborative investigation into the properties of ferroelectric domain walls. This research has generated a greater understanding of both a specific material, and domain walls in general, expanding the foundational knowledge critical to effectively using domain walls in future technologies.

Smith joined the chemistry department as a graduate student in 2015 and very quickly began investigating domain walls. Domain walls act as the boundaries between regions, or domains, of materials and have the potential to impact the properties and uses of that material.

Smith’s work specifically investigates the domain walls of ferroelectric materials, which have been a source of interest in the development of electronics. Efforts have been made to use domain walls as functional parts of devices as they could offer high speed memory reading and writing while requiring less energy to function.

Before ferroelectric domain walls can be successfully leveraged, researchers must develop a fundamental understanding of them and how they behave. It has long been hypothesized that these domain walls are atomically thin and conductive, but this had never been confirmed with a direct measurement at the wall. Smith and Musfeldt began investigating ferroelectric domain walls not with the intention of addressing this long-held belief, but with the goal of uncovering foundational information that could contribute to a greater understanding of these materials.

A collaboration with a group of physicists at Rutgers university, led by Henry Rutgers Professor Sang-Wook Cheong, provided Smith the material with which to begin his exploration.

“Our synthetic collaborators at Rutgers grew the material for us and provided some basic mapping on where to look for the domain walls,” said Smith. “We performed a line scan of the material with the near-field infrared microscope at Beamline 2.4 of the Advanced Light Source, or ALS, at Lawrence Berkeley National Lab. That’s when we started seeing these differences that we weren’t expecting to see.”

When thinking of a solid object, the expectation is often that the object is fairly uniform and that the components creating it are evenly distributed throughout that object. However, with the material Smith was investigating, the scan’s results were pointing toward different organizations of the material’s component parts in different regions of the material.

Smith and Musfeldt knew if they were going to uncover the source of these differences, they were going to need to investigate the material further, using the high-resolution infrared technique at the ALS to scan the material more thoroughly.

Beamline 2.4 of the ALS couples an atomic force microscope with synchrotron-generated infrared light to perform nanospectroscopy to examine materials on a much smaller scale than traditional microscopes. The microscope uses extremely sharply focused light delivered to an object at a very close distance. The response of the light as it interacts with the object is then collected and used to determine what is happening in that object.

“Using the ALS allowed us to examine these differences we were seeing in much greater detail. The material that we were studying was grown in such a way that it had two different types of metals in its A-site, scandium and lutetium. The ALS let us tease out three compositional arrangements for these materials that explained the differences. We found regions that were fairly evenly distributed, as well as both scandium-rich and lutetium-rich regions,” said Smith.

In addition to explaining the differences in domains with slightly different local composition, Smith and Musfeldt were able to determine the domain walls themselves were, in fact, much wider than traditionally believed. They also concluded that while they may have different conductivity than the surrounding regions, the domain walls were not metallic.

By successfully imaging ferroelectric domain walls, Smith and Musfeldt have accomplished something that has never been done before. As a result, they not only created a deeper understanding of these domain walls in a specific material, but also upended long-held beliefs about domain walls in general, paving the way for future innovation. Their work further highlights the importance of foundational and exploratory research in the development of future breakthroughs.

“This project really highlights the importance of curiosity in research,” said Musfeldt. “Kevin took an exploratory project and turned it into the most exciting thing in our lab with far-reaching implications.”

New materials are one potential path to improving existing technologies and generating new means of meeting the modern needs of people and society. Materials, however, are only useful insofar as they can be understood. Smith and Musfeldt’s work digs into the fundamental science behind a material’s properties, simultaneously creating a better understanding of that material and creating a roadmap for more effective uses for it in the future.

The full publication describing this research can be read here.

Filed Under: Graduate Student Spotlight, Musfeldt, Physical Chemistry Tagged With: Kevin Smith, physical chemistry

Vogiatzis named Bodossaki Distinguished Young Scientist

June 27, 2023 by Jennifer Brown

Konstantinos Vogiatzis, associate professor in the chemistry department, has been named a Bodossaki Distinguished Young Scientist Award winner. The award recognizes young Greek scientists for their work in a number of academic fields, including science, life sciences, applied science and technology, and the social sciences.

Vogiatzis’ work is centered on the development of computational methods based on electronic structure theory and artificial intelligence. He and his team apply this to chemical systems for clean, green technology.

“As an independent researcher, my work has focused on leveraging machine learning in computational chemistry, using modeling and simulation for the discovery of novel molecules and materials with enhanced properties,” said Vogiatzis. “The guiding objective of my research is to clarify the fundamental physical principles influencing the properties of molecules and materials through the interpretation of experimental data.”

Since 1993, the Bodossaki Foundation has distributed Distinguished Young Scientist Awards every two years. In that time, 57 Greek scientists have been recognized for outstanding research conducted across a global stage. Candidates for the Bodossaki Distinguished Young Scientist Award are nominated by peers, collaborators, and institutions in which they work. Vogiatzis was nominated by Vanda Glezakou, a colleague at Oak Ridge National Laboratory and fellow native of Greece.

Vogiatzis will attend a ceremony in Greece this summer where he will be presented with his award.As a Bodossaki honoree, Vogiatzis joins the ranks of Greek professors working at leading research institutions around the world, including Harvard University, the University of Oxford, and the University of Toronto.

“I would like to express my gratitude to the Bodossaki Foundation, both for recognizing my work and for the honor of being included among the outstanding scientists receiving these awards now and in years past,” said Vogiatzis. “This award is the result of a 17-year course of scientific study that began in the classrooms and research laboratories of Greek universities. This, however, is just the beginning and I look forward to many more years continuing the search for new discoveries in the field of chemistry.”

Vogiatzis joined the University of Tennessee, Knoxville in 2016. Since that time, he has authored more than 40 publications and mentored 15 graduate students. He is the recipient of the 2020 and 2022 Ffrancon Williams Endowed Faculty Award in Chemistry, the 2021 OpenEye Outstanding Junior Faculty Award presented by the American Chemical Society, and a 2021 NSF CAREER award.

Read more about the Bodossaki Foundation and the 2023 Distinguished Young Scientist awardees here.

 

Filed Under: News, Physical Chemistry, Uncategorized Tagged With: physical chemistry, Vogiatzis

Vogiatzis Group Publishes in npj Computational Materials

June 23, 2023 by Jennifer Brown

Associate Professor of Chemistry Konstantinos Vogiatzis, in collaboration with Professor of Mathematics Vasileios Maroulas and Eastman Chemical Company, has published a new machine learning model for predicting the properties of new polymeric materials.

Polymers are everywhere. From cookware to medical devices, polymers have become important to modern life due in part to a growing list of potential uses, and desirable properties like high durability and resistance to corrosion.

Creating new polymers can be an expensive, time-consuming process. Because of this, researchers attempt to predict the future properties of polymers using a variety of tools. Computational prediction methods allow researchers to screen polymer combinations for the desired properties before beginning experimentation. However, finding ways to represent polymers as machine-readable inputs can be difficult, creating a challenge for developing accurate prediction models.

Vogiatzis’ team is attempting to tackle these challenges by creating a deep learning method to predict polymer properties called PolymerGNN. PolymerGNN relies on state-of-the-art graph neural networks (GNN) and machine learning to predict the properties of new polymers using a database of complex polyesters.

“Polyesters offer a diverse material space formed by considering many different types of multifunctional acids and glycols, which are the building blocks of these materials,” said Vogiatzis. This, coupled with other complex properties of polyesters, creates a large materials design space Vogiatzis and his team were able to leverage in the development of PolymerGNN.

Vogiatzis worked with Vasileios Maroulas and students Owen Queen, Dr. Gavin McCarver and Sai Thatigotla to develop the general framework and GNN-based machine learning model for PolymerGNN. Collaborators from Eastman Chemical Company synthesized a set of more than 240 polymers and helped compile a database of properties which was used to train PolymerGNN.

Once trained, PolymerGNN accurately predicted both glass transition temperature and intrinsic viscosity. Glass transition temperature is the temperature at which a polymer shifts between a hard state and a softened state. Intrinsic viscosity is a measurement of a polymer’s molecular weight, which can indicate the polymer’s melting point, crystallinity, and tensile strength. These properties are fundamental to the ultimate physical traits of a given polymer and are critical to the development of adhesives, plastics, and more.

Vogiatzis’ team recently published this work in npj Computational Materials, an open access journal from Nature Research. They have also released PolymerGNN as an open-source codebase. Vogiatzis and Maroulas have collaborated on previous machine learning projects published by the American Chemical Society and Nature Communications. Read the most recent publication here.

Filed Under: Physical Chemistry, Vogiatzis Tagged With: Konstantinos Vogiatzis, physical chemistry

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Chemistry

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Email: chemistry@utk.edu

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Knoxville, Tennessee 37996
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