Science
HPC helps identify new, cleaner source for white light – EurekAlert
image: Upon irradiation by infrared light, adamantane-based molecular clusters with the general composition [(RT)4E5] (with R = organic group; T = C, Si, Ge, Sn; E = O, S, Se, Te, NH, CH2, ON•) emit highly directional white light.
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Credit: Elisa Monte, Justus-Liebig-Universität Gießen
When early humans discovered how to harness fire, they were able to push back against the nightly darkness that enveloped them. With the invention and widespread adoption of electricity, it became easier to separate heat from light, work through the night, and illuminate train cars to highways. In recent years, old forms of electric light generation such as halogen lightbulbs have given way to more energy efficient alternatives, further cheapening the costs to brighten our homes, workplaces, and lives generally.
Unfortunately, however, white light generation by newer technologies such as light-emitting diodes (LEDs) is not straightforward and often relies on a category of materials called “rare-earth metals,” which are increasingly scarce. This has recently led scientists to look for ways to produce white light more sustainably. Researchers at Giessen University, the University of Marburg, and Karlsruhe Institute of Technology have recently uncovered a new class of material called a “cluster glass” that shows great potential for replacing LEDs in many applications.
“We are witnessing the birth of white-light generation technology that can replace current light sources. It brings all the requirements that our society asks for: availability of resources, sustainability, biocompatibility,” said Prof. Dr. Simone Sanna, Giessen University Professor and lead computational researcher on the project. “My colleagues from the experimental sciences, who observed this unexpected white light generation, asked for theoretical support. Cluster glass has an incredible optical response, but we don’t understand why. Computational methods can help to understand those mechanisms. This is exactly the challenge that theoreticians want to face.”
Sanna and his collaborators have turned to the power of high-performance computing (HPC), using the Hawk supercomputer at the High-Performance Computing Center Stuttgart (HLRS) to better understand cluster glass and how it might serve as a next-generation light source. They published their findings in Advanced Materials.
Clear-eyed view on cluster glass formation
If you are not a materials scientist or chemist, the word glass might just mean the clear, solid material in your windows or on your dinner table. Glass is actually a class of materials that are considered “amorphous solids;” that is, they lack an ordered crystalline lattice, often due to a rapid cooling process. At the atomic level, their constituent particles are in a suspended, disordered state. Unlike crystal materials, where particles are orderly and symmetrical across a long molecular distance, glasses’ disorder at the molecular level make them great for bending, fragmenting, or reflecting light.
Experimentalists from the University of Marburg recently synthesized a particular of glass called a “cluster glass.” Unlike a traditional glass that almost behaves as a liquid frozen in place, cluster glass, as the name implies, is a collection of separate clusters of molecules that behave as a powder at room temperature. They generate bright, clear, white light upon irradiation by infrared radiation. While powders cannot easily be used to manufacture small, sensitive electronic components, the researchers found a way to re-cast them in glass form: “When we melt the powder, we obtain a material that has all the characteristics of a glass and can be put in any form needed for a specific application,” Sanna said.
While experimentalists were able to synthesize the material and observe its luminous properties, the group turned to Sanna and HPC to better understand how cluster glass behaves the way it does. Sanna pointed out that white light generation isn’t a property of a single molecule in a system, but the collective behaviors of a group of molecules. Charting these molecules’ interactions with one another and with their environment in a simulation therefore means that researchers must both capture the large-scale behaviors of light generation and also observe how small-scale atomic interactions influence the system. Any of these factors would be computationally challenging. Modeling these processes at multiple scales, however, is only possible using leading HPC resources like Hawk.
Collaboration between experimentalists and theoreticians has become increasingly important in materials science, as synthesizing many iterations of a similar material can be slow and expensive. High-performance computing, Sanna indicated, makes it much faster to identify and test materials with novel optical properties. “The relationship between theory and experiment is a continuous loop. We can predict the optical properties of a material that was synthesized by our chemist colleagues, and use these calculations to verify and better understand the material’s properties,” Sanna said. “We can also design new materials on a computer, providing information that chemists can use to focus on synthesizing compounds that have the highest likelihood of being useful. In this way, our models inspire the synthetization of new compounds with tailored optical properties”
In the case of cluster glass, this approach resulted in an experiment that was verified by simulation, with modelling helping to show the researchers the link between the observed optical properties and the molecular structure of their cluster glass material and can now move forward as a candidate to replace light sources heavily reliant on rare-earth metals.
HPC expedites R&D timelines
HPC plays a major role in helping researchers accelerate the timeline between new discovery and new product or technology. Sanna explained that HPC drastically cut down on the time to get a better understanding of cluster glass. “We spend a lot of time doing simulation, but it is much less than characterizing these materials in reality,” he said. “The clusters we model have a diamond-shaped core with 4 ligands (molecular chains) attached to it. Those ligands can be made of any number of things, so doing this in an experiment is time consuming.”
Sanna pointed out that the team is still limited by how long they can perform individual runs for their simulations. Many research projects on supercomputers can divide a complex system into many small parts and run calculations for each part in parallel. Sanna’s team needs to pay special attention to long-distance particle interactions across large systems, so they are limited by how much they can divide their simulation across computer nodes. He indicated that having regular access to longer run times—more than a day straight on a supercomputer—would allow the team to work more quickly.
In ongoing studies of cluster glass Sanna’s team hopes to thoroughly understand the origin of its light generating properties. This could help to identify additional new materials and to determine how best to apply cluster glass in light generation.
Sanna explained that HPC resources at HLRS were essential for his team’s basic science research, which he hopes will lead to new products that can benefit society. “The main computational achievement in this journal article was only possible through our access to the machine in Stuttgart,” he said.
Journal
Advanced Materials
Method of Research
Computational simulation/modeling
Subject of Research
Not applicable
Article Title
Cluster-Glass for Low-Cost White-Light Emission
Article Publication Date
24-Jun-2022
Disclaimer: AAAS and EurekAlert! are not responsible for the accuracy of news releases posted to EurekAlert! by contributing institutions or for the use of any information through the EurekAlert system.
Science
Ancient plankton migration offers clues to future marine extinctions – Open Access Government
Researchers reveal new insights into how marine communities responded to extreme global warming events millions of years ago and how that informs our research today
The research teams from the University of Bristol, Harvard University, the University of Texas Institute for Geophysics, and the University of Victoria look at the potential impact of current and future climate change on marine ecosystems.
Past climate events
The research focused on the Early Eocene Climatic Optimum, a period about 66 million years ago known for its exceptionally high global temperatures, similar to the most severe global warming scenarios predicted today.
During this time, marine organisms, particularly plankton, faced unusual heat stress. The findings suggest that most marine communities, except for highly specialised species, migrated towards cooler regions to escape the tropical heat.
Dr Adam Woodhouse from the University of Bristol’s School of Earth Sciences, who led the study, explained the significance of these discoveries: “We knew that biodiversity amongst marine plankton groups has changed throughout the last 66 million years, but no one had ever explored it on a global, spatial, scale through the lens of a single database.”
Using the past to predict the future
The team used the Triton dataset developed by Dr. Woodhouse during his PhD to analyse global biodiversity changes over millions of years. By applying innovative network analysis techniques to micropalaeontology, they reconstructed global spatial changes in marine community structures across the Cenozoic era.
“The fossil record of marine plankton is the most complete and extensive archive of ancient biological changes available to science,” noted Dr. Woodhouse. “By applying advanced computational analyses to this archive we were able to detail the global community structure of the oceans since the death of the dinosaurs, revealing that community change often precedes the extinction of organisms.”
This study will hold importance for modern marine ecosystems; it is important to continue monitoring and researching. By using the new data, it will be easier to predict the impacts of climate change on marine biodiversity.
By expanding the research to other marine groups and incorporating new models, the team aims to use historical patterns to predict future changes in marine community structures under different warming scenarios.
Understanding how marine communities responded to ancient climate extremes provides insights into the resilience and vulnerability of modern ecosystems.
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Quirks and Quarks9:05This researcher wants a new particle accelerator to use before she’s dead
Physicists exploring the nature of reality need ever more capable particle colliders, so they’re exploring a successor to the Large Hadron Collider in Europe. But that new machine is at least decades away. Tova Holmes, an assistant professor at the University of Tennessee, Knoxville, is one of the physicists calling for a different kind of collider that can come online before the end of her career – or her life. This device would use a particle not typically used in particle accelerators: the muon.
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Quirks and Quarks6:51Is venting the best way to deal with anger? The scientist says chill out
It turns out that acting out your anger might not be the best way to get rid of it. Sophie Kjaervik, a researcher at Virginia Commonwealth University in Richmond, Va., analyzed 154 studies of the different ways to deal with anger. Her results, published in the journal Clinical Psychology Review, suggest that techniques that reduce your heart rate and calm your mind are more effective than blowing off steam.
High intensity wildfires may release toxic forms of metals
Quirks and Quarks8:37High intensity wildfires may release toxic forms of metals
Wildfire smoke might be more dangerous than you think. A recent study in the journal Nature Communications found that when wildfires pass over soils or rocks rich in a normally harmless metal called chromium, it is transformed into a toxic form. The hotter and more intense the wildfire is, the more of this metal becomes toxic. Scott Fendorf, an Earth system science professor at Stanford University, said this study shows we should factor in the type of geology wildfires pass over to provide more targeted air quality warnings about smoke risks.
AI might help solve the problem of runaway conspiracy theories
Quirks and Quarks7:35AI might help solve the problem of runaway conspiracy theories
Conspiracy theories seem to have multiplied in the internet era and so far, we haven’t had much luck in debunking these beliefs. The preliminary findings of a new study on PsyArXiv, a site for psychology studies that have yet to be peer-reviewed, suggests that artificial intelligence may have more success. Thomas Costello, a postdoctoral psychology researcher at MIT was the lead author on this study, and said their findings can provide a window into how to better debunk conspiracy beliefs.
An Indigenous scientist explores the medicine the Earth needs
Quirks and Quarks19:12An Indigenous ecologist on why we need to stop and listen to save the planet
Earth day is April 22. And Earth is not in great shape to celebrate the day. Overheated, overpopulated, overexploited – we’re not being particularly careful with our planet. We talk to Indigenous ecologist Jennifer Grenz of the University of British Columbia about her new book, which is part memoir, part prescription for the medicine our planet needs – a compound of science and traditional wisdom. Her book is Medicine Wheel for the Planet: A journey toward personal and ecological healing.
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In a remarkable development, NASA has given the green light to the Dragonfly mission, a revolutionary rotorcraft designed to investigate the complex chemistry of Saturn‘s moon Titan.
This confirmation allows the mission to proceed with the final design, construction, and testing of the spacecraft and its scientific instruments.
Deciphering the prebiotic chemistry on Titan
The Dragonfly mission, led by Dr. Melissa Trainer of NASA’s Goddard Space Flight Center, will carry a cutting-edge instrument called the Dragonfly Mass Spectrometer (DraMS).
This powerful tool will help scientists delve into the intricate chemistry at work on Titan, potentially shedding light on the chemical processes that led to the emergence of life on Earth, known as prebiotic chemistry.
“We want to know if the type of chemistry that could be important for early pre-biochemical systems on Earth is taking place on Titan,” explains Dr. Trainer, a planetary scientist and astrobiologist specializing in Titan.
Titan: Dragonfly’s target
Titan, the largest moon of Saturn, is shrouded in a dense nitrogen-rich atmosphere, bears a striking resemblance to Earth in many ways. With a diameter of 5,150 kilometers, Titan is the second-largest moon in our solar system, surpassed only by Jupiter’s Ganymede.
Dense atmosphere and unique climate
One of Titan’s most distinctive features is its thick atmosphere, which is composed primarily of nitrogen and methane. This dense atmosphere creates a surface pressure 1.5 times higher than Earth’s, making it the only moon in our solar system with a substantial atmosphere.
The presence of methane in Titan’s atmosphere leads to a fascinating hydrological cycle, similar to Earth’s water cycle, but with methane as the primary liquid.
Titan’s surface is dotted with numerous lakes and seas of liquid hydrocarbons, predominantly methane and ethane. These liquid bodies, some of which are larger than the Great Lakes on Earth, are the result of Titan’s unique climate and atmospheric conditions.
The Cassini mission, which explored the Saturn system from 2004 to 2017, provided stunning images and data of these extraterrestrial lakes and seas.
Dragonfly mission to search Titan for prebiotic chemistry and life
The complex chemistry occurring on Titan’s surface and in its atmosphere has drawn significant attention from astrobiologists.
With its abundant organic compounds and the presence of liquid methane, Titan is considered a prime candidate for studying prebiotic chemistry and the potential for life to emerge in environments different from Earth.
Beneath Titan’s icy crust lies another intriguing feature: a global subsurface ocean of liquid water and ammonia. This ocean, which is believed to be salty and have a high pH, may potentially host microbial life.
The presence of this subsurface ocean, along with the unique chemistry on Titan’s surface, makes this moon a fascinating target for future exploration and scientific research.
Pushing the boundaries of rotorcraft exploration
Nicky Fox, associate administrator of the Science Mission Directorate at NASA Headquarters, emphasized the significance of the Dragonfly mission, stating, “Exploring Titan will push the boundaries of what we can do with rotorcraft outside of Earth.”
Titan’s unique characteristics, including its abundant complex carbon-rich chemistry, interior ocean, and past presence of liquid water on the surface, make it an ideal destination for studying prebiotic chemical processes and the potential habitability of an extraterrestrial environment.
Innovative design and cutting-edge technology
The Dragonfly robotic rotorcraft will leverage Titan’s low gravity and dense atmosphere to fly between different points of interest on the moon’s surface, spanning several miles apart.
This innovative approach allows the entire suite of instruments to be relocated to new sites once the previous one has been thoroughly explored, providing access to samples from diverse geological environments.
DraMS, developed by the same team responsible for the Sample Analysis at Mars (SAM) instrument suite aboard the Curiosity rover, will analyze surface samples using techniques tested on Mars.
Dr. Trainer emphasized the benefits of this heritage, stating, “This design has given us an instrument that’s very flexible, that can adapt to the different types of surface samples.”
Dragonfly mission challenges and funding
The Dragonfly mission successfully passed its Preliminary Design Review in early 2023. However, due to funding constraints, the mission was asked to develop an updated budget and schedule.
The revised plan, presented and conditionally approved in November 2023, hinged on the outcome of the fiscal year 2025 budget process.
With the release of the president’s fiscal year 2025 budget request, Dragonfly is now confirmed with a total lifecycle cost of $3.35 billion and a launch date set for July 2028.
This reflects a cost increase of approximately two times the initially proposed cost and a delay of more than two years from the original selection in 2019.
Despite the challenges posed by funding constraints, the COVID-19 pandemic, supply chain issues, and an in-depth design iteration, NASA remains committed to the Dragonfly mission.
Additional funding has been provided for a heavy-lift launch vehicle to shorten the mission’s cruise phase and compensate for the delayed arrival at Titan.
Rigorous testing and validation
To ensure the success of the Dragonfly mission, researchers on Earth have conducted extensive testing and validation of the designs and models for the nuclear-powered, car-sized drone.
The mission team has carried out test campaigns at NASA’s Langley Research Center, utilizing the Subsonic Tunnel and the Transonic Dynamics Tunnel (TDT) to validate computational fluid dynamics models and gather data under simulated Titan atmospheric conditions.
Ken Hibbard, Dragonfly mission systems engineer at APL, emphasized the importance of these tests, stating, “All of these tests feed into our Dragonfly Titan simulations and performance predictions.”
As the Dragonfly mission progresses, it marks a new era of exploration and scientific discovery. Dr. Trainer expressed her excitement, saying, “Dragonfly is a spectacular science mission with broad community interest, and we are excited to take the next steps on this mission.”
Turning science fiction into fact with the Dragonfly mission
In summary, the Dragonfly mission embodies the essence of human curiosity and the relentless pursuit of knowledge. As NASA prepares to send this revolutionary rotorcraft to the alien world of Titan, we stand on the brink of a new era of exploration and discovery.
With its innovative design, cutting-edge technology, and the unwavering dedication of the mission team, Dragonfly will unlock the secrets of prebiotic chemistry and shed light on the potential for life beyond Earth.
As we eagerly await the launch of this titanic mission, we can only imagine the wonders that await us on Saturn’s enigmatic moon. The Dragonfly mission is a testament to the indomitable human spirit and our boundless capacity to push the frontiers of knowledge.
In the words of Ken Hibbard, “With Dragonfly, we’re turning science fiction into exploration fact,” and that fact will undoubtedly inspire generations to come.
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