How water turns into ice — with quantum accuracy

Researchers at Princeton University combined artificial intelligence and quantum mechanics to simulate what happens at the molecular level when water freezes. The result is the most complete simulation yet of the first steps in ice “nucleation,” a process important for climate and weather modeling.  

Video by Pablo Piaggi, Princeton University

A team based at Princeton University has accurately simulated the initial steps of ice formation by applying artificial intelligence (AI) to solving equations that govern the quantum behavior of individual atoms and molecules.

The resulting simulation describes how water molecules transition into solid ice with quantum accuracy. This level of accuracy, once thought unreachable due to the amount of computing power it would require, became possible when the researchers incorporated deep neural networks, a form of artificial intelligence, into their methods. The study was published in the journal Proceedings of the National Academy of Sciences.

“In a sense, this is like a dream come true,” said Roberto Car, Princeton’s Ralph W. *31 Dornte Professor in Chemistry, who co-pioneered the approach of simulating molecular behaviors based on the underlying quantum laws more than 35 years ago. “Our hope then was that eventually we would be able to study systems like this one, but it was not possible without further conceptual development, and that development came via a completely different field, that of artificial intelligence and data science.”

The ability to model the initial steps in freezing water, a process called ice nucleation, could improve accuracy of weather and climate modeling as well as other processes like flash-freezing food.

The new approach enables the researchers to track the activity of hundreds of thousands of atoms over time periods that are thousands of times longer, albeit still just fractions of a second, than in early studies.

Car co-invented the approach to using underlying quantum mechanical laws to predict the physical movements of atoms and molecules. Quantum mechanical laws dictate how atoms bind to each other to form molecules, and how molecules join with each other to form everyday objects.

In control of chaos

Assembly line: A different chemical mixture is created in each of the droplets within the "Tubular flow reactor" – under exactly the same boundary conditions.
Image Credit: Empa

Crystals consisting of wildly mixed ingredients - so-called high-entropy materials - are currently attracting growing scientific interest. Their advantage is that they are particularly stable at extremely high temperatures and could be used, for example, for energy storage and chemical production processes. An Empa team is producing and researching these mysterious ceramic materials, which have only been known since 2015.

Nature strives for chaos. That's a nice, comforting phrase when yet another coffee cup has toppled over the computer keyboard and you imagine you could wish the sugary, milky brew back into the coffee cup - where it had been just seconds before. But wishing won't work. Because, as mentioned, nature strives for chaos.

Scientists have coined the term entropy for this effect - a measure of disorder. In most cases, if the disorder increases, processes run spontaneously and the way back to the previously prevailing order is blocked. See the spilled coffee cup. Even thermal power plants, which generate a huge cloud of steam above their cooling tower from a neat pile of wood or a heap of hard coal, operate driven by entropy. Disorder increases dramatically in many combustion processes - and humans take advantage of this, tapping a bit of energy in the form of electricity from the ongoing process for their own purposes.

Hearing Loss in Dogs Associated With Dementia

Image by Chen Vision, licensed under CC BY-NC 2.0

A new study from North Carolina State University explores the connection between hearing loss and dementia in geriatric dogs. The work could aid in both treatment of aging dogs and in understanding the relationship between sensory loss and cognitive function in dogs.

“In humans, we know that age-related hearing loss is estimated to affect one-third of people over age 65,” says Natasha Olby, the Dr. Kady M. Gjessing and Rahna M. Davidson Distinguished Chair in Gerontology at North Carolina State University and corresponding author of the study.

“We also know that the rate of cognitive decline is approximately 30-40% faster in people with age-related hearing loss and that hearing loss is a greater contributor to dementia risk than other factors such as hypertension or obesity. But we don’t understand whether the same holds true for dogs.”

In the study, Olby and colleagues evaluated 39 senior or geriatric dogs. Auditory and cognitive tests were performed on each dog and their owners were asked to fill out two commonly used questionnaires – one focused on cognitive ability and the other on quality of life. Cognitive testing, questionnaire scores and age were compared between hearing groups.

Students Begin Creating Oil-Based Emulsions for Foods

The internship of Ural Federal University students was the beginning of joint work of the Ural universities in the field of biotechnology.
Credit: Elena Kovaleva

It will be done within the framework of a joint project of the Ural Federal University and the South Ural State University

The Ural Federal University and the South Ural State University started cooperation in the field of progressive biotechnologies. This year, four Master's students from Ural Federal University completed an internship at the university in Chelyabinsk under the supervision of researchers from the Laboratory of Synthesis and Analysis of Food Ingredients (School of Medical Biology) of the South Ural State University.

As part of this project, students will be trained to make double emulsions based on oils for their subsequent use in products. A new format of cooperation and joining efforts of two scientific teams will lead to the creation of new technologies in such an important sphere as food production, says Irina Potoroko, Head of SUSU Department of Food and Biotechnology.

As Elena Kovaleva, Professor at the Ural Federal University Department of Technology of Organic Synthesis, notes, Ural Federal University chemists are engaged not only in food technology, but also in industrial technology, developing methods of extracting biologically active substances from food and plant raw materials. The team is ready to accept students interested in internships.

A role for cell ‘antennae’ in managing dopamine signals in the brain

Microscope image of a cultured mouse neuron from the striatum region of the brain labeled with a green fluorescent antibody that detects dopamine receptor 1. The receptor localizes along the cell surface and is enriched in a primary cilium projecting from the cell body. Nuclei are indicated in blue.
 Credit: Image courtesy of Kirk Mykytyn

A historically overlooked rod-like projection present on nearly every cell type in the human body may finally be getting its scientific due: A new study has found that these appendages, called cilia, on neurons in the brain have a key role in ensuring a specific dopamine receptor’s signals are properly received.

The research was conducted in mouse models of a disorder called Bardet-Biedl syndrome, and applies to one of five proteins that regulate dopamine signaling, called dopamine receptor 1. In certain regions of the brain, this receptor can be thought of as an “on” switch that initiates motivated behavior – basically any behavior linked to pursuit of a goal.

The study showed that if the receptor either gets stuck on cilia or never has a chance to localize to these cell “antennae,” messages telling the body to move are reduced.

“There’s something about dopamine receptor 1 needing to get to and from neuronal cilia that’s required for proper signaling,” said lead author Kirk Mykytyn, associate professor of biological chemistry and pharmacology in The Ohio State University College of Medicine. “This is the first demonstration that cilia are important for dopamine receptor 1 signaling.”

Virtual reality may offer nutrition educators a new platform

Virtual reality may offer nutrition educators a new platform — and scalable approach — to teach students.
Credit: Image by Pexels from Pixabay

Virtual reality (VR) may provide nutrition teachers and dietitians with an entirely new way to serve real lessons on healthy eating, according to a team of Penn State researchers.

In one study, students learned about nutrition both through an interactive VR lesson, as well as during a more traditional lecture that was hosted in a VR environment. The research also showed that nutrition educators might not even need all the bells and whistles of VR interactivity for those lessons to be effective.

The findings suggest nutrition educators can use VR environments — in both immersive and traditional formats — for remote education. It could lead to a more scalable way to develop and distribute lessons on nutrition, including ones on portion control, according to Travis Masterson, who is the Broadhurst Career Development Professor for the Study of Health Promotion and Disease Prevention and Institute for Computational and Data Sciences affiliate.

“One thing that comes up in nutrition is there is a lot of time spent on education and, as education professionals, we try to provide very simple information to people, but that might not be the most effective way,” said Masterson, who is also the director of the Health, Ingestive Behavior and Technology Laboratory. “When you learn about food, you learn best by experience — by actually dealing with food. For example, if you’re watching a cooking show, you don’t suddenly know how to cook. You need some hands-on experience. So, in this case, we weren't trying to teach someone how to cook, but trying to get some of those food principles across the people.”

“We’ve Got the Power”

Logan Rapp (left) and Darryn Fleming, Sandia National Laboratories mechanical engineers, stand with the control system for the supercritical carbon dioxide Brayton cycle test loop. Earlier this year, the engineers delivered electricity produced by this system to the grid for the first time.
Credit: Bret Latter / Sandia National Laboratories

For the first time, Sandia National Laboratories researchers delivered electricity produced by a new power-generating system to the Sandia-Kirtland Air Force Base electrical grid.

The system uses heated supercritical carbon dioxide instead of steam to generate electricity and is based on a closed-loop Brayton cycle. The Brayton cycle is named after 19th century engineer George Brayton, who developed this method of using hot, pressurized fluid to spin a turbine, much like a jet engine.

Supercritical carbon dioxide is a non-toxic, stable material that is under so much pressure it acts like both a liquid and a gas. This carbon dioxide, which stays within the system and is not released as a greenhouse gas, can get much hotter than steam — 1,290 degrees Fahrenheit or 700 Celsius. Partially because of this heat, the Brayton cycle has the potential to be much more efficient at turning heat from power plants — nuclear, natural gas or even concentrated solar — into energy than the traditional steam-based Rankine cycle. Because so much energy is lost turning steam back into water in the Rankine cycle, at most a third of the power in the steam can be converted into electricity. In comparison, the Brayton cycle has a theoretical conversion efficiency upwards of 50 percent.

“We’ve been striving to get here for a number of years, and to be able to demonstrate that we can connect our system through a commercial device to the grid is the first bridge to more efficient electricity generation,” said Rodney Keith, manager for the advanced concepts group working on the Brayton cycle technology. “Maybe it’s just a pontoon bridge, but it’s definitely a bridge. It may not sound super significant, but it was quite a path to get here. Now that we can get across the river, we can get a lot more going.”

Ancient source of oxygen for life hidden deep in the Earth’s crust

Jordan Stone, who conducted the research as part of his MRes in Environmental Geoscience, setting up one of the crushed rock experiments
Credit: Newcastle University

Scientists at Newcastle University have uncovered a source of oxygen that may have influenced the evolution of life before the advent of photosynthesis.

The pioneering research project, led by Newcastle University’s School of Natural and Environmental Sciences and published today in Nature Communications, uncovered a mechanism that can generate hydrogen peroxide from rocks during the movement of geological faults.

While in high concentrations hydrogen peroxide can be harmful to life, it can also provide a useful source of oxygen to microbes. This additional source of oxygen may have influenced the early evolution, and feasibly even origin, of life in hot environments on the early Earth prior to the evolution of photosynthesis.

In tectonically active regions, the movement of the Earth’s crust not only generates earthquakes but riddles the subsurface with cracks and fractures lined with highly reactive rock surfaces containing many imperfections, or defects. Water can then filter down and react with these defects on the newly fractured rock.

In the laboratory, Masters student Jordan Stone simulated these conditions by crushing granite, basalt and peridotite – rock types that would have been present in the early Earth’s crust. These were then added to water under well controlled oxygen-free conditions at varying temperatures.

New injectable gel offers promise for tough-to-treat brain tumors

Quanyin Hu, an assistant professor in the University of Wisconsin–Madison School of Pharmacy’s Pharmaceutical Sciences Division
Credit: UWM

Like the hardiest weed, glioblastoma almost always springs back — usually within months after a patient’s initial brain tumor is surgically removed. That is why survival rates for this cancer are just 25 percent in one year and plummet to 5 percent by the five-year mark.

One of the challenges of treating this disease is that surgeons can’t always remove every bit of tumor or glioma stem cells that might linger in the brain.

“One characteristic of glioblastoma is that the tumor cells are very aggressive, and they will infiltrate the surrounding tissues. So, the surgeon can’t clearly feel the boundaries between the tumor and the normal tissue, and you cannot remove as much as possible because all the tissues in the brain are extremely important — you certainly don’t want to remove too much,” explains Quanyin Hu, an assistant professor in the University of Wisconsin–Madison School of Pharmacy’s Pharmaceutical Sciences Division. “So, the tumor will come back again, and that sharply decreases the survival rate after treatment.”

But Hu’s Cell-Inspired Personalized Therapeutic (CIPT) Lab has developed a powerful immunity-boosting postoperative treatment that could transform the odds for patients with glioblastoma. Hu and his collaborators published their research on the treatment’s use in mouse models of human glioblastoma this month in the journal Science Translational Medicine.

Prevalence of gender-diverse youth in rural Appalachia exceeds previous estimates

The prevalence of gender diversity is largely unknown, especially in rural areas. To fill that knowledge gap, WVU researchers surveyed junior high and high school students in rural Appalachia about their gender identity. Over 7% of young people surveyed shared a gender identity that did not fully align with the sex they were assigned at birth.
Credit: WVU Photo/Sean Hines

Gender-diverse youth are at an increased risk of suicide and depression, according to the Centers for Disease Control and Prevention. But the prevalence of gender diversity is largely unknown—especially in rural areas, where studies of the topic are rare.

To fill that knowledge gap, researchers at West Virginia University— along with their colleagues at the University of Washington and Boise State University — surveyed junior high and high school students in rural Appalachia about their gender identity. They asked about the students’ internal sense of being male, being female or having another identity, like nonbinary. They found that more than 7% of young people surveyed shared a gender identity that did not fully align with the sex they were assigned at birth.

These findings were published in JAMA Pediatrics.

Being gender diverse, including being transgender, nonbinary or having another gender identity that doesn’t match the sex assigned at birth, is not a medical concern and is considered a normal part of human experience, according to the American Academy of Pediatrics.

Even though gender diversity isn’t an illness, some young people who are gender diverse experience distress when their gender doesn’t align with their physical characteristics or treatment in society. This distress, called “gender dysphoria,” can be associated with higher rates of depression or even thoughts of self-harm, prior research suggests.

New inhaled COVID-19 therapeutic blocks viral replication in the lungs

UC Berkeley postdoctoral scholar Chi Zhu is part of a team of researchers who are developing a new COVID-19 therapeutic that can be administered as a nasal spray. The experimental treatment is effective against all SARS-CoV-2 “variants of concern” and could be readily modified to target other RNA viruses.
UC Berkeley photo by Brittany Hosea-Small

Scientists at the University of California, Berkeley, have created a new COVID-19 therapeutic that could one day make treating SARS-CoV-2 infections as easy as using a nasal spray for allergies.

The therapeutic uses short snippets of synthetic DNA to gum up the genetic machinery that allows SARS-CoV-2 to replicate within the body.

In a new study published online in the journal Nature Communications, the team shows that these short snippets, called antisense oligonucleotides (ASOs), are highly effective at preventing the virus from replicating in human cells. When administered in the nose, these ASOs are also effective at preventing and treating COVID-19 infection in mice and hamsters.

“Vaccines are making a huge difference, but vaccines are not universal, and there is still a tremendous need for other approaches,” said Anders Näär, a professor of metabolic biology in the Department of Nutritional Sciences and Toxicology (NST) at UC Berkeley and senior author of the paper. “A nasal spray that is cheaply available everywhere and that could prevent someone from getting infected or prevent serious disease could be immensely helpful.”

Because the ASO treatment targets a portion of the viral genome that is highly conserved among different variants, it is effective against all SARS-CoV-2 “variants of concern” in human cells and in animal models. It is also chemically stable and relatively inexpensive to produce at large scale, making it ideal for treating COVID-19 infections in areas of the world that do not have access to electricity or refrigeration.

Greenhouse gas emissions are responsible for more than half of human pathogenic diseases

Source/Credit: University of Hawaiʻi

More than half of known human pathogenic diseases such as dengue, hepatitis, pneumonia, malaria, Zika and more, can be aggravated by climate change. That eye-opening and startling finding is the topic of a research paper published on August 8 in Nature Climate Change by a team of researchers from the University of Hawaiʻi at Mānoa.

The researchers carried out a systemic search for empirical examples about the impacts of 10 climatic hazards sensitive to greenhouse gas (GHG) emissions on each known human pathogenic disease. These hazards included warming, drought, heatwaves, wildfires, extreme precipitation, floods, storms, sea level rise, ocean biogeochemical change, and land cover change.

Combining two authoritative lists of all known infections and pathogenic diseases that have affected humanity in recorded history, researchers then reviewed over 70,000 scientific papers for empirical examples about each possible combination of a climatic hazard impacting each of the known diseases.

The research revealed that warming, precipitation, floods, drought, storm, land cover change, ocean climate change, fires, heatwaves and sea level changes were all found to influence diseases triggered by viruses, bacteria, animals, fungi, protozoans, plants and chromists. Pathogenic diseases were primarily transmitted by vectors, although case examples were also found for transmission pathways involving waterborne, airborne, direct contact and foodborne. Ultimately, the research found that more than 58%, or 218 out of 375, of known human pathogenic diseases had been affected at some point by at least one climatic hazard via 1,006 unique pathways.

Researcher Explores Power-Based Exercises for Improving Knee Pain

Through a $1.5 million grant from the Department of Defense, Neal Glaviano will investigate if incorporating power-based exercises into treatment will provide better long-term outcomes for people with patellofemoral pain

Neal Glaviano, assistant professor in the Department of Kinesiology and athletic training clinical education coordinator, has received $1.5 million from the Department of Defense to test a new approach to treating chronic knee pain.

Glaviano will be working on a new treatment approach to patellofemoral pain, which affects the area around the knee and kneecap. This common injury is the result of stress on the patellofemoral joint (the area under the kneecap) caused by physical activity like running or jumping. This can cause pain when performing any activity that involves flexing the knee joint, including running, walking, sitting, or squatting.

Currently, approximately two thirds of patients who seek treatment for patellofemoral pain still experience pain within two years after treatment.

The development of better treatment options is of particular interest for the Department of Defense. The physically rigorous requirements of basic training often lead cadets to develop patellofemoral pain that can put them permanently out of commission.

Glaviano, who has served in the Army National Guard, says he saw this first-hand.

“When I look at a lot of the people I served with, a lot of them were having chronic kneecap pain, and it’s one of the leading reasons people aren’t able to complete basic training,” Glaviano says.

Funding for catalyst research

The teams of Stefan Huber (left) and Dirk Tischler receive funding from the Mercator Research Center Ruhr.
Credit: RUB, Marquard

With a total of around 240,000 euros, the Mercator Research Center Ruhr supports two RUB cooperation projects with its partners of the Ruhr University Alliance.

In order to develop new tools for catalysis, the Mercator Research Center Ruhr (MERCUR) is funding two projects with Bochum participation with a total of around 240,000 euros. The team around Prof. Dr. Dirk Tischler from the Microbial Biotechnology Working Group at the Ruhr University Bochum (RUB) is developing new bio-building blocks in cooperation with a team from the Technical University (TU) Dortmund, which can be reliably and easily assembled into bio-catalysts. Prof. Dr. Stefan Huber and his working group at the Chair of Organic Chemistry I at RUB are developing new methods for catalysis using halogen bridges together with the University of Duisburg-Essen (UDE).

Biocatalysts from the tool case

These catalysts are complex proteins; Genes contain the building instructions for this. Different gene sections contain the building instructions for different protein components. In synthetic biology, researchers produce gene building blocks that can be used for different biocatalysts. These so-called biobricks form a kind of kit from which a catalyst can be put together for a specific purpose. The appropriate gene building blocks are put together and introduced into an organism such as the bacterium E. coli. This translates the gene into proteins with catalytic function.

Optical Fibers with Unusual Properties Created in Russia

Monocrystal.
Credit: Vladimir Petrov

Researchers of the Science Lab of Fiber Technology and Photonics at Ural Federal University have developed and produced infrared optical fibers with unique properties. The fibers are nontoxic and, as studies have shown, retain their outstanding properties when treated with ionizing beta radiation by doses up to 1 MGy. The team of scientists published an article describing the research, properties and areas of application of the obtained fibers in the scientific journal Optical Materials.

"This opens up the prospect of application of light guides made of the obtained fibers in conditions of intense ionizing radiation. That is, not only in the traditional field of optoelectronics, but also in laser surgery, endoscopic and diagnostic medicine, in determining the composition of hazardous waste from the nuclear industry, and in space," lists Liya Zhukova, Chief Scientist of the Laboratory, Professor of the Department of Physical Chemistry and Chemistry of Colloids at UrFU.

Because the fibers are capable of receiving and transmitting radiation from space objects, they can be embedded in infrared space telescopes, replacing massive mirrors and lenses. The lifespan of the fibers will be longer than the life cycle of the telescopes themselves, the developers claim.

Fibers are also highly productive in the non-hazardous for humans terahertz radiation region (between the region of mid- and far-infrared radiation, on the one hand, and microwave radiation, on the other hand). This means that fiber optic cables are suitable for creating equipment that could become a safe substitute for magnetic resonance imaging and x-rays - in medicine or in the process of pre-boarding scanning of passengers and their luggage. It would not require the use of cumbersome and expensive metal detectors, and passengers would not even feel that they are being screened.