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Identifying where lithium ions reside in a new solid-state electrolyte that could lead to improved batteries

Recent research published in Science introduces a promising solid electrolyte material that could improve the performance of next-generation lithium batteries, particularly at lower temperatures. Illinois Institute of Technology (Illinois Tech) Research Professor of Chemistry James Kaduk, who co-authored the paper, contributed a key finding to the research: identifying where lithium atoms reside within the crystalline structure.

The paper, "Anion Sublattice Design Enables Superionic Conductivity in Crystalline Oxyhalides," describes a new material known as lithium tantalum oxychloride (LTOC), whose high ionic conductivity and low activation energy, even in the cold, could facilitate the development of high-performance solid-state batteries.

Lithium, the lightest metal, is widely used in batteries because its ions move easily, allowing energy to be stored and released efficiently. Understanding how lithium ions move through this new material was essential to explaining LTOC's unusually strong performance.

Challenges in locating lithium atoms

"My contribution is small but ends up being useful," says Kaduk. "What really gets me excited is finding out where the atoms are."

Kaduk's task wasn't straightforward. The primary tool he often uses to map atomic structures X-ray diffraction has trouble detecting lighter elements such as hydrogen and lithium, especially when they are surrounded by heavier elements such as tantalum.

"Since X-rays scatter off electrons, lithium having only three electrons can be especially hard to find," says Kaduk.

Instead of trying to find the lithium atoms directly, Kaduk used an indirect approach by looking for empty spaces where those atoms could exist. Since atoms can't overlap, once the positions of the heavier atoms were known, Kaduk could then find small gaps between them that were large enough to accommodate lithium ions.

By gradually narrowing the size of his search, Kaduk identified a set of sites open positions within the crystal structure where small particles can fit and move through that could host lithium. Those sites sit close enough together to allow lithium ions to "hop" easily from one site to the next.

Implications for battery performance

That detail proved to be critical. The structure revealed long, rigid chains of tantalum, oxygen, and chlorine that create open channels between them. Lithium ions diffuse through those channels, moving more efficiently than in current batteries along the length of the material. This process helps create better batteries because the more freely lithium ions can move through a structure, the better a battery performs.

With the lithium positions identified, the team then tested the structure using quantum mechanical calculations to confirm that the structure would remain stable.

"We apply what are called 'density functional quantum mechanical techniques' to optimize the structure," Kaduk says. "In this case, the structure stayed very nearly the way it refined, so that provided some extra evidence for the correctness of the structure."

The open pathways revealed by the structure help explain one of the material's most promising properties: it conducts lithium ions well even at low temperatures. This property makes it especially valuable for applications ranging from electric vehicles to energy storage in cold climates.

Reflections on the research process

While his role is just one part of a much larger international collaboration, Kaduk's contribution helped turn an intriguing observation into a clearer understanding of how the material works, bringing researchers one step closer to designing better batteries.

For Kaduk, the reward comes from having solved that molecular puzzle.

"Being able to complete the job just based on some pretty simple ideas, that's very satisfying," says Kaduk. "Especially when you do the quantum mechanics calculations and see that they're pretty happy with where these lithiums were, it gives you extra confidence."

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New group of potential diabetes drugs with fewer side effects can reprogram insulin-resistant cells to be healthier

Using a blend of computer modeling, structural and cell-based studies, scientists at The Wertheim UF Scripps Institute have designed a group of potential diabetes drugs that reprogram insulin-resistant cells into a healthier state while limiting side effect risks of older medications.

An estimated 36 million people in the United States live with type 2 diabetes, a condition that develops when the body becomes resistant to insulin, the hormone that enables cells to metabolize sugar. About a third of people with this condition also have chronic kidney disease, complicating their treatment options.

In a new study, molecular biologist Patrick Griffin, Ph.D., scientific director of The Herbert Wertheim UF Scripps Institute for Biomedical Innovation & Technology, and his graduate student, Kuang-Ting Kuo, describe their methods for developing potential insulin-sensitizing medications.

Targeting PPAR gamma in diabetes treatment

The compounds target a master regulator of fat cell and insulin metabolism called PPAR gamma. The protein plays a role in diabetes, inflammation, cancers, obesity, heart disease and osteoporosis, making it a sought-after but complex medicinal target.

Short for peroxisome proliferator-activated receptor gamma, the PPAR gamma protein is a type of nuclear receptor, meaning it binds to the cell's DNA, and can switch clusters of genes on and off.

Type 2 diabetes patients need better options, Griffin said. Uncontrolled, the condition can lead to heart disease, nerve and blood vessel damage, cognitive decline, vision problems and more. The front-line drug for type 2 diabetes, metformin, doesn't adequately improve insulin sensitivity, especially for high-risk patients with chronic kidney disease, he said. Newer diabetes drugs also carry risks for kidney disease patients, he said.

"PPAR gamma has been a notoriously difficult target, but it remains an essential one for helping patients who still lack safe, effective options," Griffin said. "What this study shows is that with the right tools and careful design, we can finally begin to overcome those barriers."

Innovative research methods and findings

To achieve their goals, Griffin's researchers used technologies including biochemical testing, an analytical technique called hydrogen-deuterium exchange mass spectrometry (HDX), and computer-based modeling performed on HiPerGator, the University of Florida's supercomputer.

Biochemical tests measured how the compounds affected PPAR gamma activity in biological systems. HDX, a method that tracks subtle changes in protein shape, allowed the team to see how the different compounds influenced the structure and behavior of the PPAR gamma protein. HiPerGator also enabled the researchers to simulate the motion and flexibility of the protein connected with the best of the compounds. After the simulations, the team evaluated the compounds' ability to improve insulin sensitivity using both mouse and human fat cells.

"Our approach provides a transferable framework that can be applied to other drug discovery efforts targeting complex signaling proteins," Kuo said. "By combining computer modeling with structural measurements and cell-based testing, we can more efficiently identify compounds with favorable biological effects."

The researchers next plan to study how the compounds behave in more complex biological systems, including how they affect different body tissues, Kuo said.

Challenges and future directions in drug development

Developing medications that target PPAR gamma has been challenging, because of the multifaceted role it plays in biology. Several diabetes drugs known as glitazones, including Actos and Avandia, robustly improve insulin sensitivity by targeting PPAR gamma. However, they are also associated with serious side effects affecting the heart, bones, and, in some cases, cancer risk.

The U.S. Food and Drug Administration mandates a boxed warning for all glitazones, highlighting their potential to cause or exacerbate congestive heart failure.

The Griffin laboratory has spent more than 15 years developing alternative compounds that fine-tune PPAR gamma activity. The new approach should allow researchers to more accurately predict therapeutic outcomes based on compound design before drugs move into later stages of testing, the scientists said.

Even with the power of HiPerGator, one of the fastest supercomputers in academia, the project stretched computing resources, Kuo said.

"A single 100-nanosecond molecular dynamics simulation took about six hours on HiPerGator," Kuo said. "With 26 compounds and three independent simulations per compound, the total computing time approached 20 days."

Future studies will explore how downstream molecules interact with the PPAR gamma-targeting compounds, Griffin said.

"Seeing this research accelerate in ways that directly address urgent patient needs is deeply gratifying," he said. "We're committed to translating these findings into clinical progress."

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Beyond silicon: These shape-shifting molecules could be the future of AI hardware

For more than 50 years, scientists have searched for alternatives to silicon as the foundation of electronic devices built from molecules. While the concept was appealing, practical progress proved far more difficult. Inside real devices, molecules do not behave like simple, isolated components. Instead, they interact intensely with one another as electrons move, ions shift, interfaces change, and even tiny differences in structure can trigger highly nonlinear responses. Although the potential of molecular electronics was clear, reliably predicting and controlling their behavior remained out of reach.

At the same time, neuromorphic computing, hardware inspired by the brain, has pursued a similar goal. The aim is to find a material that can store information, perform computation, and adapt within the same physical structure and do so in real time. However, today's leading neuromorphic systems, often based on oxide materials and filamentary switching, still function like carefully engineered machines that imitate learning rather than materials that naturally contain it.

Two Paths Begin to Converge

A new study from the Indian Institute of Science (IISc) suggests these two long-standing efforts may finally be coming together.

In a collaboration bringing together chemistry, physics, and electrical engineering, a team led by Sreetosh Goswami, Assistant Professor at the Centre for Nano Science and Engineering (CeNSE), developed tiny molecular devices whose behavior can be tuned in multiple ways. Depending on how they are stimulated, the same device can act as a memory element, a logic gate, a selector, an analog processor, or an electronic synapse. "It is rare to see adaptability at this level in electronic materials," says Sreetosh Goswami. "Here, chemical design meets computation, not as an analogy, but as a working principle."

How Chemistry Enables Multiple Functions

This flexibility comes from the specific chemistry used to construct and adjust the devices. The researchers synthesized 17 carefully designed ruthenium complexes and studied how small changes in molecular shape and the surrounding ionic environment influence electron behavior. By adjusting the ligands and ions arranged around the ruthenium molecules, they demonstrated that a single device can display many different dynamic responses. These include shifts between digital and analog operation across a wide range of conductance values.

The molecular synthesis was carried out by Pradip Ghosh, Ramanujan Fellow, and Santi Prasad Rath, former PhD student at CeNSE. Device fabrication was led by Pallavi Gaur, first author and PhD student at CeNSE. "What surprised me was how much versatility was hidden in the same system," says Gaur. "With the right molecular chemistry and environment, a single device can store information, compute with it, or even learn and unlearn. That's not something you expect from solid-state electronics."

A Theory That Explains and Predicts Behavior

To understand why these devices behave this way, the team needed something that has often been missing in molecular electronics: a solid theoretical framework. They developed a transport model based on many-body physics and quantum chemistry that can predict device behavior directly from molecular structure. Using this framework, the researchers traced how electrons move through the molecular film, how individual molecules undergo oxidation and reduction, and how counterions shift within the molecular matrix. Together, these processes determine switching behavior, relaxation dynamics, and the stability of each molecular state.

Toward Learning Built Into Materials

The key result is that the unusual adaptability of these complexes makes it possible to combine memory and computation within the same material. This opens the door to neuromorphic hardware in which learning is encoded directly into the material itself. The team is already working to integrate these molecular systems onto silicon chips, with the goal of creating future AI hardware that is both energy efficient and inherently intelligent.

"This work shows that chemistry can be an architect of computation, not just its supplier," says Sreebrata Goswami, Visiting Scientist at CeNSE and co-author on the study who led the chemical design.

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A simple chemistry trick could end forever plastic

Yuwei Gu was walking through Bear Mountain State Park in New York when an unexpected sight caught his attention. Plastic bottles were scattered along the trail, with more drifting across a nearby lake. Seeing plastic waste in such a natural setting stopped the Rutgers chemist in his tracks and set his mind racing.

Gu began thinking about polymers, long chainlike molecules that make up both natural materials and modern plastics. DNA and RNA are polymers, and so are proteins and cellulose. The difference is that nature's polymers eventually break down, while synthetic plastics often remain in the environment for decades or longer.

"Biology uses polymers everywhere, such as proteins, DNA, RNA and cellulose, yet nature never faces the kind of long-term accumulation problems we see with synthetic plastics," said Gu, an assistant professor in the Department of Chemistry and Chemical Biology in the Rutgers School of Arts and Sciences.

Standing there in the woods, the reason suddenly became clear to him. "The difference has to lie in chemistry," he said.

Copying Nature's Built-In Exit Strategy

Gu realized that if natural polymers can perform their function and then disappear, human-made plastics might be able to do the same. He already knew that biological polymers contain small built-in chemical features that help their bonds break apart at the right moment.

"I thought, what if we copy that structural trick?" he said. "Could we make human-made plastics behave the same way?"

That question led to a breakthrough. In a study published in Nature Chemistry, Gu and his Rutgers colleagues showed that using this nature-inspired approach allows plastics to break down under everyday conditions, without requiring high heat or harsh chemicals.

"We wanted to tackle one of the biggest challenges of modern plastics," Gu said. "Our goal was to find a new chemical strategy that would allow plastics to degrade naturally under everyday conditions without the need for special treatments."

How Polymers and Chemical Bonds Work

Polymers are made of many repeating units linked together, much like beads on a string. Plastics fall into this category, as do DNA, RNA and proteins. DNA and RNA consist of chains of smaller units known as nucleotides, while proteins are built from amino acids.

What holds these units together are chemical bonds, which act like glue at the molecular level. In polymers, these bonds connect one building block to the next. Strong bonds give plastics their durability, but they also make them difficult to break down once discarded. Gu's research focused on designing bonds that stay strong during use but become easier to break later when degradation is desired.

Programmable Plastics With Built-In Weak Points

This research does more than make plastics degradable. It makes their breakdown programmable.

The key discovery involved carefully arranging parts of the plastic's chemical structure so they sit in just the right positions to begin breaking apart when triggered. Gu compares the idea to folding a piece of paper so it tears easily along a crease. By effectively "pre-folding" the structure at a molecular level, the plastic can fall apart thousands of times faster than usual.

Despite this built-in vulnerability, the plastic's overall chemical composition remains unchanged. That means it stays strong and useful until the moment degradation is activated.

"Most importantly, we found that the exact spatial arrangement of these neighboring groups dramatically changes how fast the polymer degrades," Gu said. "By controlling their orientation and positioning, we can engineer the same plastic to break down over days, months or even years."

Matching Plastic Lifetimes to Real-World Uses

This level of control allows plastics to be designed with lifespans that fit their purpose. Food packaging might only need to last a single day, while automotive components must hold up for many years. The researchers showed that degradation can be built in from the start or activated later using ultraviolet light or metal ions.

The potential applications extend well beyond reducing plastic pollution. Gu said the same chemistry could lead to timed drug delivery capsules or coatings that erase themselves after a set period.

"This research not only opens the door to more environmentally responsible plastics but also broadens the toolbox for designing smart, responsive polymer-based materials across many fields," he said.

Safety Testing and the Road Ahead

For Gu, the long-term vision is simple. Plastics should do their job and then disappear.

"Our strategy provides a practical, chemistry-based way to redesign these materials so they can still perform well during use but then break down naturally afterward," he said.

Early laboratory tests indicate that the liquid produced when the plastics break down is not toxic, though Gu emphasized that further testing is needed to confirm long-term safety.

Looking back, Gu said he was surprised that an idea sparked during a quiet hike actually worked.

"It was a simple thought, to copy nature's structure to accomplish the same goal," he said. "But seeing it succeed was incredible."

Expanding the Research

Gu and his team are now pushing the research further. They are closely examining whether the small fragments left behind after plastic breakdown pose any risk to living organisms or ecosystems, ensuring safety across the entire life cycle of the material.

They are also exploring how their chemical approach could be applied to conventional plastics and integrated into existing manufacturing processes. At the same time, they are testing whether the method can be used to create capsules that release medication at carefully controlled times.

While technical challenges remain, Gu believes that continued development, along with collaboration with plastic manufacturers focused on sustainability, could bring this chemistry into everyday products.

Other Rutgers scientists who contributed to the study included: Shaozhen Yin, a doctoral student in the Gu lab who is first author on the paper; Lu Wang, an associate professor in the Department of Chemistry and Chemical Biology; Rui Zhang, a doctoral student in Wang's lab; N. Sanjeeva Murthy, a research associate professor at the Laboratory for Biomaterials Research; and Ruihao Zhou, a former visiting undergraduate student.

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Superhydrophilic COFs: Revolutionizing Nanofilteration ! #worldresearcha...