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At least 271 records · Page 15

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

The principal intent of this Perspective is to review the mechanisms that are responsible for the shifts of binding energies, ΔBE, observed in x-ray photoelectron spectroscopy (XPS) measurements and so to relate the shifts to the electronic structure and the chemical bonding in the systems studied. To achieve this goal, several theoretical considerations are necessary beyond just the calculation of XPS BEs. Though briefly discussed here, we are not primarily interested in absolute values of BE or quantitation using relative intensities. Within the molecular orbital (MO) theory framework, it is shown that the analysis of orbital properties is critical for the correct interpretation of XPS. In particular, rigorous definitions are given for the initial state and final state contributions to BEs and to BE shifts, ΔBE. It is first shown how the BEs of core levels are related to the electronic structure by consideration of the BEs for a model atomic system to establish the origins and magnitudes of BE shifts. The mechanisms established for the model system are then applied to a review of XPS measurements and MO theory on a set of real examples. An important focus of the paper is to demonstrate that, in many cases, initial state mechanisms allow for a definitive interpretation of the XPS BE shifts and that an important role of theory is to provide qualitative explanations rather than quantitative agreement with XPS measurements. The mechanisms established are a guide to the interpretation of XPS measurements and consideration of these mechanisms may suggest additional calculations that would be useful. It is concluded that there is still a bright future for the coupling of ab initio MO theory with XPS measurements.

Materials Science↗

DOE OSTI2022

Review of metal-containing resists in electron beam lithography: perspectives for extreme ultraviolet patterning

Background: Metal-containing resists entered the mainstream semiconductor industry process flow to mitigate the low absorbance of extreme ultraviolet (EUV) radiation by thin films of organic resists that lead to poor sensitivity and their inability to handle rigors of development and etching conditions. Aim: The long and rich history of using metal-containing resists in electron beam lithography can offer interesting lessons, pointers, and insights to the relatively newcomer EUV lithography, which is slightly over a decade old. Approach: Electron beam lithography has been enjoying a considerable amount of freedom in the choice of resist materials for close to 50 years; especially the use of metal-containing resists to attain not only single digit nanometer resolution, higher sensitivity, and etch resistance but also lower line-edge roughness. Here, we make a comprehensive historical review of the progress made in the patterning of metal-containing resists in electron beam lithography and derive insights that can be potentially useful in EUV patterning. Perspectives: Small molecular weight resists are proven to be crucial for achieving higher resolution with low line-edge roughness. Simplifying process flow by reducing etch-stack-layers is conceivable with metal-containing resists, along with direct-patterning of functional materials for heterogeneous integration. Efficient contact hole patterning at tighter pitches may be incumbent on progress in positive-tone resist research.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Drug providers’ perspectives on antibiotic misuse practices in eastern Ethiopia: a qualitative study

Objective Antibiotic misuse includes using them to treat colds and influenza, obtaining them without a prescription, not finishing the prescribed course and sharing them with others. Although drug providers are well positioned to advise clients on proper stewardship practices, antibiotic misuse continues to rise in Ethiopia. It necessitates an understanding of why drug providers failed to limit such risky behaviours. This study aimed to explore drug providers’ perspectives on antibiotic misuse practices in eastern Ethiopia. Setting The study was conducted in rural Haramaya district and Harar town, eastern Ethiopia. Design and participants An exploratory qualitative study was undertaken between March and June 2023, among the 15 drug providers. In-depth interviews were conducted using pilot-tested, semistructured questions. The interviews were transcribed verbatim, translated into English and analysed thematically. The analyses considered the entire dataset and field notes. Results The study identified self-medication pressures, non-prescribed dispensing motives, insufficient regulatory functions and a lack of specific antibiotic use policy as the key contributors to antibiotic misuse. We found previous usage experience, a desire to avoid extra costs and a lack of essential diagnostics and antibiotics in public institutions as the key drivers of non-prescribed antibiotic access from private drug suppliers. Non-prescribed antibiotic dispensing in pharmacies was driven by client satisfaction, financial gain, business survival and market competition from informal sellers. Antibiotic misuse in the setting has also been linked to traditional and ineffective dispensing audits, inadequate regulatory oversights and policy gaps. Conclusion This study highlights profits and oversimplified access to antibiotics as the main motivations for their misuse. It also identifies the traditional antibiotic dispensing audit as an inefficient regulatory operation. Hence, enforcing specific antibiotic usage policy guidance that entails an automated practice audit, a responsible office and insurance coverage for persons with financial limitations can help optimise antibiotic use while reducing resistance consequences.

General & Internal Medicine↗

DOE OSTI2025

A geometric perspective on kinetic matter–radiation interaction and moment systems

Here, in this paper, we provide a geometric perspective on the kinetic interaction of matter and radiation, based on a pair bracket approach. We discuss the interaction of kinetic theories via dissipative brackets, with our fundamental example being the coupling of matter, described by the Boltzmann equation, and radiation, described by the radiation transport equation. We explore the transition from kinetic systems to their corresponding moment systems, provide a Hamiltonian description of such moment systems, and give a geometric interpretation of the moment closure problem for kinetic theories. As an application, we discuss in detail diffusion radiation hydrodynamics as an example of a pair bracket formulation on a space of moments corresponding to kinetic matter–radiation interaction. Additionally, using the variable moment closure framework of Burby [J. W. Burby, Variable-moment fluid closures with Hamiltonian structure, Sci. Rep. 13 (2023) 18286, doi:10.1038/s41598-023-45416-5], we show how to construct Hamiltonian moment closures for kinetic transport equations with arbitrary Hamiltonian. Using this general construction, we derive novel Hamiltonian moment closures for pure radiation transport.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Perspective—Enhancing Active Anode Material Performance for Lithium-Ion Batteries via Manipulation of Interfacial Chemistry

Over the past decade, conversion-type anodes have been viewed as an attractive frontrunner for use in the next-generation of high-capacity battery materials. However, many technological limitations exist in the stability and long-term reliability of these anodes for the commercialization of these electrodes. This perspective studies how interfacial interactions between different components of the electrode can help elucidate the key physical and chemical properties needed for the development of high-capacity materials for battery applications.

25 ENERGY STORAGE↗

DOE OSTI2020

Perspective—On the Need for Reliability and Safety Studies of Grid-Scale Aqueous Batteries

Li-ion batteries currently dominate electrochemical energy storage for grid-scale applications, but there are promising aqueous battery technologies on the path to commercial adoption. Though aqueous batteries are considered lower risk, they can still undergo problematic degradation processes. This perspective details the degradation that aqueous batteries can experience during normal and abusive operation, and how these processes can even lead to cascading failure. We outline methods for studying these phenomena at the material and single-cell level. Considering reliability and safety studies early in technology development will facilitate translation of emerging aqueous batteries from the lab to the field.

25 ENERGY STORAGE↗

DOE OSTI2022

Perspective—On the Safety of Aged Lithium-Ion Batteries

Concerns about the safety of lithium-ion batteries have motivated numerous studies on the response of fresh cells to abusive, off-nominal conditions, but studies on aged cells are relatively rare. This perspective considers all open literature on the thermal, electrical, and mechanical abuse response of aged lithium-ion cells and modules to identify critical changes in their behavior relative to fresh cells. We outline data gaps in aged cell safety, including electrical and mechanical testing, and module-level experiments. Understanding how the abuse response of aged cells differs from fresh cells will enable the design of more effective energy storage failure mitigation systems.

25 ENERGY STORAGE↗

DOE OSTI2022

Perspective—Hydrogen Bonded Concentrated Electrolytes for Redox Flow Batteries: Limitations and Prospects

This perspective provides a brief overview of the recent work on electrolytes with hydrogen (H)-bonding network, specifically the deep eutectic solvents (DESs), and outlines important factors to consider when adapting these electrolytes in redox flow batteries (RFBs). The redox behavior, solubility, and stability of several redox molecules of relevance to RFBs in DESs are presented, including some of our work within the Breakthrough Electrolytes for Energy Storage (BEES)—an Energy Frontier Research Center of the United States Department of Energy. Particularly, the challenges and opportunities for further development of DESs for energy storage are discussed.

25 ENERGY STORAGE↗

DOE OSTI2022

Perspective—Is Sustainable Electrowinning of Neodymium Metal Achievable?

Rare–earth metals such as neodymium are central to numerous technologically important applications such as electrified transportation, renewable energy harvesting, and magnetic data storage. Presently, neodymium metal is produced via electrolysis of Nd 2 O 3 –containing NdF 3 –LiF molten salts at high temperatures. However, this conventional electrolytic route has several drawbacks including emissions of greenhouse gases such as CO 2 and perfluorocarbons, which are harmful to the environment. In this perspective, an alternate concept based on electrolysis of NdCl 3 –containing chloride–based molten salts is explored and its potential advantages are discussed. Notably, NdCl 3 can be obtained via direct non–carbothermic chlorination of Nd 2 O 3 , supported by thermodynamic calculations and experimental evidence from literature. The chloride–based molten salt electrolysis route also offers the possibility of incorporating a non–consumable or dimensionally stable anode leading to reduced electrical energy consumption, stable cell operation and ease of process scalability.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Perspective—Lithium Metal Nucleation and Growth on Conductive Substrates: A Multi-Scale Understanding from Atomistic, Nano-, Meso-, to Micro-Scales

Reversible lithium (Li) deposition and stripping on conductive substrates like copper is vital for long-life high-energy rechargeable Li batteries. The reversibility is believed hindered by solid electrolyte interphase (SEI) formation and Li dendritic growth. Via in situ, operando cryo-microscopy and molecular dynamics simulation, we discovered amorphous Li before a disorder-order phase transition to bcc phase. The kinetics plays a significant role in Li nucleation and morphology evolution. This perspective on Li nucleation and growth from atomistic to nano- (<20 nm), meso- (20–100 nm), and micro-scales (>100 nm) provides a practical guidance on regulating dense Li deposits reversibly for long life performance.

25 ENERGY STORAGE↗

DOE OSTI2022

Perspective–The Elusive Quantum Anomalous Hall Effect in MnBi 2 Te 4 : Materials

Observation of the quantum anomalous Hall effect (QAHE) in MnBi 2 Te 4 flakes is one of the most exciting results in the study of the intrinsic magnetic topological insulator MnBi 2 Te 4 and related compounds. However, reproducing this fascinating result has been found to be challenging. The quality of starting MnBi 2 Te 4 single crystals is believed to be the key factor. An interesting and important question to address is what is the right quality to enable the QAHE. In this perspective, we present possible approaches to tuning the magnetic and topological properties of MnBi 2 Te 4 by using lattice imperfections, strain, stacking sequence, and interactions between the substrate and flakes/films. It is of critical importance to eventually identify the factor(s) responsible for the realization of QAHE. This paper is part of the JES/JSS Joint Focus Issue In Honor of John Goodenough: A Centenarian Milestone.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Perspectives on Artificial Intelligence for Predictions in Ecohydrology

Abstract In November 2021, the Artificial Intelligence for Earth System Predictability (AI4ESP) workshop was held, which involved hundreds of researchers from dozens of institutions. There were 17 sessions held at the workshop, including one on ecohydrology. The ecohydrology session included various breakout rooms that addressed specific topics, including 1) soils and belowground areas; 2) watersheds; 3) hydrology; 4) ecophysiology and plant hydraulics; 5) ecology; 6) extremes, disturbance and fire, and land-use and land-cover change; and 7) uncertainty quantification methods and techniques. In this paper, we investigate and report on the potential application of artificial intelligence and machine learning in ecohydrology, highlight outcomes of the ecohydrology session at the AI4ESP workshop, and provide visionary perspectives for future research in this area.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Understanding Observed Precipitation Change and the New Climate Normal from the Perspective of Daily Weather Types in the Southeast United States

Abstract Observed precipitation changes in the Southeast United States (SEUS) are spatially heterogeneous. Most of the inland SEUS and eastern Gulf Coast become drier, and the East Coast north of Charleston, South Carolina, and southern Florida become wetter from the old 30-yr period of 1961–90 to the recent period of 1991–2020. The observed climate change is examined from the perspective of daily weather types (WTs). A k -means clustering analysis has been conducted using daily 850-hPa circulation for 1948–2021. The obtained 10 WTs peak in different seasons, respectively. The frequencies and precipitation intensity of the WTs have been analyzed. A winter WT characterized by a western Appalachian trough (WAT) and a summer WT featuring North Atlantic subtropical high (NASH) have a rising trend of annual frequency from 1948 to 2021. An Appalachian high in the autumn has a decreasing frequency but becomes drier and stronger. Some precipitation intensity change and small location shift have also been observed. The drying up on the eastern Gulf Coast and the inland area of the SEUS is mainly caused by the weakened southwesterly low-level jet (LLJ) on the western flank of the NASH that reduces rain in the spring, the less frequent but stronger and drier Appalachian high in the summer and autumn, and the weaker and more western located Plains trough (PT) in the winter, spring, and autumn. The precipitation increase in the East Coast and southern Florida is majorly due to more frequent, stronger, and rainier troughs along the western Appalachian as well as the East Coast.

Qian, Jian-Hua↗

DOE OSTI2024

Understanding the Biases in Global Monsoon Simulations from the Perspective of Atmospheric Energy Transport

Understanding global monsoon (GM) variability and projecting its future changes rely heavily on climate models. However, climate models generally show pronounced biases in GM simulations, and the reasons for this remain unclear. Here, in this study, we evaluate the performance of 20 pairs of climate models that participated in both phase 5 of the Coupled Model Intercomparison Project (CMIP5) and phase 6 of CMIP (CMIP6) and identify the sources of their GM simulation biases from an energy transport perspective. The multimodel mean improvement in CMIP6 compared to CMIP5 is demonstrated by the increasing skill scores for various GM metrics from 0.20–0.79 to 0.48–0.83. More specifically, the dry biases in the Northern Hemisphere Summer Monsoon (NHSM) precipitation in CMIP5 [root-mean-square error (RMSE): 1.85 mm day −1 ] are reduced in CMIP6 (RMSE: 1.66 mm day −1 ). This higher simulation skill is associated with higher skill in simulating the precipitation-solstitial mode, monsoon intensity, and monsoon domains. The improvement in the NHSM precipitation simulation results from that in the meridional transport of atmospheric energy. Atmospheric energy budget analysis shows that the negative biases in downward surface longwave radiation and northward energy transport are smaller in CMIP6 than in CMIP5 in the boreal summer, resulting in a more realistic interhemispheric thermal contrast and meridional gradient of moist static energy. However, a major weakness of the CMIP6 models is found in the Southern Hemisphere Summer Monsoon precipitation simulation due to the positive bias in the top-of-the-atmosphere downward longwave radiation. This study shows that reasonably reproducing the meridional global atmospheric energy transportation is necessary for skillful GM simulation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

The Pacific Northwest Heat Wave of 25–30 June 2021: Synoptic/Mesoscale Conditions and Climate Perspective

Abstract An unprecedented heat wave occurred over the Pacific Northwest and southwest Canada on 25–30 June 2021, resulting in all-time temperature records that greatly exceeded previous record maximum temperatures. The impacts were substantial, including several hundred deaths, thousands of hospitalizations, a major wildfire in Lytton, British Columbia, Canada, and severe damage to regional vegetation. Several factors came together to produce this extreme event: a record-breaking midtropospheric ridge over British Columbia in the optimal location, record-breaking midtropospheric temperatures, strong subsidence in the lower atmosphere, low-level easterly flow that produced downslope warming on regional terrain and the removal of cooler marine air, an approaching low-level trough that enhanced downslope flow, the occurrence at a time of maximum insolation, and drier-than-normal soil moisture. It is shown that all-time-record temperatures have not become more frequent and that annual high temperatures only increased at the rate of baseline global warming. Although anthropogenic warming may have contributed as much as 1°C to the event, there is little evidence of further amplification from increasing greenhouse gases. Weather forecasts were excellent for this event, with highly accurate predictions of the extreme temperatures. Significance Statement This paper describes the atmospheric evolution that produced an extreme heat wave over the Pacific Northwest during June 2021 and puts this event into historical perspective.

Meteorology & Atmospheric Sciences↗

DOE OSTI2023

COVID-19-Related Experiences and Perspectives of Peruvian College Students: A Descriptive Study

The COVID-19 pandemic drastically affected higher education and higher education students around the world, but few studies of college students’ experiences during the COVID-19 pandemic have been conducted in Latin America. This study describes the COVID-19-related experiences and perspectives of Peruvian college students. We surveyed 3,427 full-time college students (average age: 23 years) attending a multi-campus Peruvian university in fall 2020. Participants were recruited through the digital platform of the learning management system at their university, email, and social media. We asked participants how they were managing risks related to COVID-19; the continuity of social, educational, and work activities; and the psychological and economic impacts of the pandemic on their lives. Since March 2020, 73.0% of participants reported COVID-19-related symptoms, but only 33.9% were tested for COVID-19. During the national quarantine imposed by the Peruvian government (March 15–June 30, 2020), 64.3% of participants remained in their house. Furthermore, while 44.0% of participants were working in February 2020 (95% CI: [41.7%, 46.4%]), only 23.6% (95% CI: [21.7%, 25.7%]) were working immediately after the pandemic began (i.e., at the end of April 2020). Participants were more stressed about the health and educational implications of COVID-19 for Peruvian society and their families than about themselves. The public health, economic, and educational implications of COVID-19 on college students are continuing to unfold. This study informed Peruvian higher education institutions’ continued response to the COVID-19 pandemic, the progressive return to postpandemic activities, as well as other future pandemics and other crises.

Bazo-Alvarez, Juan Carlos↗

DOE OSTI2023

Photonic time crystals: a materials perspective [Invited]

Recent advances in ultrafast, large-modulation photonic materials have opened the door to many new areas of research. One specific example is the exciting prospect of photonic time crystals. In this perspective, we outline the most recent material advances that are promising candidates for photonic time crystals. We discuss their merit in terms of modulation speed and depth. We also investigate the challenges yet to be faced and provide our estimation on possible roads to success.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Chalcogenide phase-change material advances programmable terahertz metamaterials: a non-volatile perspective for reconfigurable intelligent surfaces

Terahertz (THz) waves have gained considerable attention in the rising 6G communication due to their large bandwidth. However, the cost and power consumption become the major constraints for the commercialization of 6G THz systems as the frequency increases. Reconfigurable intelligent surface (RIS) comprising active metasurfaces and digital controllers has been proposed for beamforming in the 6G multiple-input-multiple-output systems, showing good potential to suppress the system size, weight, and power consumption (SWaP). Currently, their controlling diodes can hardly work up to THz frequencies. Therefore, several active stimuli have been investigated as alternatives. Among them, chalcogenide phase-change material Ge 2 Sb 2 Te 5 (GST) addresses large modulation depth, picosecond switching speed, and non-volatile properties. Notably, the non-volatile GST may enable RIS systems with memory and low control power. This work briefly reviews the advances of GST-tuned THz metamaterials (MTMs), discusses the current obstacles to overcome, and gives a perspective of GST applications in the rising 6G communications.

6G↗