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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Surface analysis insight note: X‐ray photoelectron spectroscopy analysis of battery electrodes—Challenges with nickel–manganese–cobalt and Li examples using an Al Kα x‐ray source

X‐ray photoelectron spectroscopy (XPS) has become a highly important tool for the analysis of battery materials and components. However, both anecdotal and detailed analysis of selected parts of the literature indicate that many reports of XPS on battery electrodes have significant analysis or data flaws. In this paper, we highlight several of the common challenges that analysts face when using XPS for battery materials, pointing to recent literature that addresses many of the critical issues associated with sample preparation as well as data collection and analysis. A common error for battery materials (and other materials) involves ignoring peak overlaps and interferences. Specifically, when a “minor” peak associated with a component in relatively high concentration overlaps or contributes to the primary peak (or one recommended for quantitative analysis) from a different element in the material. Overlap issues apply to many battery electrodes composed of many elements with complex photoelectron peak structures, as well as those involving peaks with seemingly simpler spectral envelopes such as Li and F. Examples of issues associated with battery systems are highlighted by a discussion of challenges associated with XPS analysis of Li and nickel–manganese–cobalt (NMC) electrodes in battery systems. Lithium analysis has challenges associated with the preparation and an often‐unrecognized peak overlap with F. In our laboratory and in the literature, NMC electrodes are often examined and new XPS users do not always recognize interference of the Auger signal from F KLL (in or on the electrode) with Ni 2p photoelectron spectrum when generated with Al Kα X‐rays. The use of simulated spectra involving both F and NiO demonstrates the extent of F Auger contributions to the Ni 2p signal strength as a function of the F/Ni atom ratio in the material and suggests spectra information that can be used to identify how significant effects will be on the resultant spectra. Our analysis demonstrates that in many cases overlap issues are significant for real electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “Imperfect OA” process remain the subject of debate. In this paper, molecular dynamics and in situ TEM were used to probe the crystallographic evolution of up to 30 gold and copper nanoparticles during aggregation. It was found that Imperfect OA occurs because (1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and (2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing 9 initially misoriented, agglomerated particles with evidence of dislocation slip and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read-Shockley models for grain boundary energies in nanocrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Monitoring the State-of-Charge of a Vanadium Redox Flow Battery with the Acoustic Attenuation Coefficient: An In Operando Noninvasive Method

Redox flow battery technology has been increasingly recognized as a promising option for large-scale grid energy storage. Access to high-fidelity information on the health status of the electrolyte, including the state-of-charge (SOC), is vital to maintaining optimal and economical battery operation. In this study, an ultrasonic probing cell that can be used to measure SOC in real time is designed. This unprecedented, new measurement approach overcomes the influence of varying temperatures by measuring the acoustic attenuation coefficient of the redox flow battery electrolyte online and noninvasively. The new approach is used to estimate the SOC of a vanadium redox flow battery (VRFB) in operando from measured acoustic properties. The accuracy of the SOC estimated from the acoustic properties is validated against SOC calculated by the titration method. The results show that the acoustic attenuation coefficient is a robust parameter for SOC monitoring, with a maximum error of 4.8% and extremely low sensitivity to temperature, while sound speed appears to be less accurate in the benchmark-inference method, with a maximum error of 22.5% and high sensitivity to temperature. The acoustic measurement approach has great potential for inexpensive real-time SOC monitoring of redox flow battery operations.

25 ENERGY STORAGE↗
DOE OSTI2022

Lithium–Metal Batteries via Suppressing Li Dendrite Growth and Improving Coulombic Efficiency

Lithium–metal batteries (LMB) are recognized as one of the most promising candidates for the next generation of batteries due to their high energy density. Extensive studies have been refocused on the field in the past decade to make the technology commercially viable. Unfortunately, despite exciting progress that has been made, the practical application of LMBs is still hampered by the uncontrollable Li plating morphology and inferior Coulombic efficiency (CE) during cycling. Herein, first, the relevant research that has been carried out in the past decade (2010–2021) is briefly summarized and then the Li plating behaviors, mechanistic understanding of these behaviors, and strategies to suppress Li dendrite growth are discussed. Finally, the methods and techniques to improve Coulombic efficiency (CE) is discussed, especially the design of liquid electrolytes, and possible research directions for the future development of LMBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Experimental and Computational Insights into the Structural Dynamics of the Fc Fragment of IgG1 Subtype from Biosimilar VEGF‐Trap

The constant fragment (Fc) of the immunoglobulin G1 (IgG1) subtype is increasingly recognized as a crucial scaffold in the development of advanced therapeutics due to its enhanced specificity, efficacy, and extended half‐life. A prime example is VEGF‐Trap (Aflibercept), a recombinant fusion protein that merges the Fc region of the IgG1 subtype with the binding domains of vascular endothelial growth factor receptors (VEGFR)‐1 and VEGFR‐2. The Fc region's role in N‐glycosylation is particularly important, as it significantly influences protein stability. Herein, the first near‐physiological temperature structures of the N‐glycan‐bound Fc fragment of IgG1 subtype from a biosimilar VEGF‐Trap are presented, determined using the SPring‐8 Angstrom Compact free electron LAser (SACLA) and the Turkish Light Source (Turkish DeLight). Comparative analysis with cryogenic structures, including existing data, reveals alternate conformations within the glycan‐binding pocket. Furthermore, molecular dynamics simulations indicate the presence of a high degree of structural plasticity, explaining how the protein adapts its structure through conformational changes. The observed structural fluctuations/conformational changes demonstrate the effect of N‐glycans on protein stability. These findings offer new insights into the molecular basis of Fc‐mediated functions and provide valuable information for the design of next‐generation therapeutics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Rheology guiding the design and printability of aqueous colloidal composites for additive manufacturing

Vat photopolymerization (VP) and direct ink write (DIW) additive manufacturing (AM) provide complex geometries with precise spatial control employing a vast array of photo-reactive polymeric systems. Although VP is recognized for superior resolution and surface finish, DIW provides versatility for higher viscosity systems. However, each AM platform presents specific rheological requirements that are essential for successful 3D printing. First, viscosity requirements constrain VP polymeric materials to viscosities below 10 Pa s. Thus, this requirement presents a challenging paradox that must be overcome to attain the physical performance of high molecular weight polymers while maintaining suitable viscosities for VP polymeric materials. Second, the necessary rheological complexity that is required for DIW pastes requires additional rheological measurements to ensure desirable thixotropic behavior. Further, this manuscript describes the importance of rheological measurements when designing polymeric latexes for AM. Latexes effectively decouple the dependency of viscosity on molecular weight, thus enabling high molecular weight polymers with low viscosities. Photo-crosslinking of water-soluble monomers and telechelic oligomeric diacrylates in the presence of the latex enables the fabrication of a scaffold, which is restricted to the continuous aqueous phase and effectively surrounds the latex nanoparticles enabling the printing of otherwise inaccessible high molecular weight polymers. Rheological testing, including both steady and oscillatory shear experiments, provides insights into system properties and provides predictability for successful printing. This perspective article aims to provide an understanding of both chemical functionality (photo- and thermal-reactivity) and rheological response and their importance for the successful design and evaluation of VP and DIW processable latex formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Identifying preferential flow from soil moisture time series: Review of methodologies

Abstract Identifying and quantifying preferential flow (PF) through soil—the rapid movement of water through spatially distinct pathways in the subsurface—is vital to understanding how the hydrologic cycle responds to climate, land cover, and anthropogenic changes. In recent decades, methods have been developed that use measured soil moisture time series to identify PF. Because they allow for continuous monitoring and are relatively easy to implement, these methods have become an important tool for recognizing when, where, and under what conditions PF occurs. The methods seek to identify a pattern or quantification that indicates the occurrence of PF. Most commonly, the chosen signature is either (1) a nonsequential response to infiltrated water, in which soil moisture responses do not occur in order of shallowest to deepest, or (2) a velocity criterion, in which newly infiltrated water is detected at depth earlier than is possible by nonpreferential flow processes. Alternative signatures have also been developed that have certain advantages but are less commonly utilized. Choosing among these possible signatures requires attention to their pertinent characteristics, including susceptibility to errors, possible bias toward false negatives or false positives, reliance on subjective judgments, and possible requirements for additional types of data. We review 77 studies that have applied such methods to highlight important information for readers who want to identify PF from soil moisture data and to inform those who aim to develop new methods or improve existing ones. Core Ideas Soil moisture data can be used to identify the occurrence of preferential flow (PF) and its initiating conditions. Various data‐analysis methods to identify PF differ in susceptibility to error, bias, and subjectivity. These methods can utilize vast amounts of data from soil moisture monitoring networks to develop understanding of when, where, and under what conditions PF occurs. Newly developed methods may lead to better accuracy and reliability, and reduce the need for subjective judgments. Plain Language Summary Preferential flow through soil occurs when a large amount of water is suddenly available, as during an intense storm. This type of flow moves rapidly through the soil in distinct narrow pathways rather than moving evenly throughout the body of soil, with major consequences for groundwater resources, ecosystems, spreading of contaminants, and other vital concerns. Methods of detecting preferential flow have been developed that utilize measurements of soil water content made by sensors installed at various depths. This measurement technology has been widely implemented, many locations now having datasets years in length, and various methods have been developed for using these to identify preferential flow. The various methods are based on different features in the soil moisture records and vary in their advantages and shortcomings. In this review, we explain and evaluate these methods, highlighting important information for their implementation to identify preferential flow from soil moisture data and for efforts to develop new methods or improve existing ones.

Nimmo, John R↗
DOE OSTI2017

Efficacy of an acoustic hailing device as an avian dispersal tool

Bird strikes are a major safety and financial concern for modern aviation. Audible stimuli are common bird dispersal techniques, but their effectiveness is limited by the saliency and relevance of the stimulus. Furthermore, high ambient sound levels present at airfields might require that effective audible stimuli rely more on total volume (i.e., exceeding physiological tolerances) than ecological relevance. Acoustic hailing devices (AHD) are capable of sound output with a narrow beam width and at volumes high enough to cause physical discomfort at long distances. We tested the effectiveness of an AHD as a dispersal tool on free-ranging birds recognized as hazardous to aviation safety at the Savannah River Site and Phinizy Swamp Nature Park in South Carolina and Georgia, respectively. Our study design included experimental trials with timed-interval counts of birds directly before and after AHD treatment. For most species, counts of birds associated with treatment periods (use of AHD) and control periods (no use of AHD) occurred on different days. Sound treatments yielded variable success at dispersing birds. Specifically, AHD treatment was effective for dispersing vultures (Coragyps atratus and Cathartes aura) and gulls (Laridae), and ineffective for dispersing blackbirds (Icteridae), diving ducks (Aythya, Bucephala, Oxyura), and coots (Fulica americana). These trials were conducted in a relatively quiet environment with birds that were unhabituated to excessive noise, and thus we cannot unequivocally recommend an AHD as a universally effective avian dispersing tool. Furthermore, future research should consider AHD testing integrated with other methods, as well as investigation of treatments that might be salient to specific target species.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

A combinatorial approach to synthetic transcription factor-promoter combinations for yeast strain engineering

Despite the need for inducible promoters in strain development efforts, the majority of engineering in Saccharomyces cerevisiae continues to rely on a few constitutively active or inducible promoters. Building on advances that use the modular nature of both transcription factors and promoter regions, we have built a library of hybrid promoters that are regulated by a synthetic transcription factor. The hybrid promoters consist of native S. cerevisiae promoters, in which the operator regions have been replaced with sequences that are recognized by the bacterial LexA DNA binding protein. Correspondingly, the synthetic transcription factor (TF) consists of the DNA binding domain of the LexA protein, fused with the human estrogen binding domain and the viral activator domain, VP16. The resulting system with a bacterial DNA binding domain avoids the transcription of native S. cerevisiae genes, and the hybrid promoters can be induced using estradiol, a compound with no detectable impact on S. cerevisiae physiology. Using combinations of one, two or three operator sequence repeats and a set of native S. cerevisiae promoters, we obtained a series of hybrid promoters that can be induced to different levels, using the same synthetic TF and a given estradiol. Finally, this set of promoters, in combination with our synthetic TF, has the potential to regulate numerous genes or pathways simultaneously, to multiple desired levels, in a single strain.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The Brazilian Amazonian rainforest harbors a high diversity of yeasts associated with rotting wood, including many candidates for new yeast species

This study investigated the diversity of yeast species associated with rotting wood in Brazilian Amazonian rainforests. Herein, a total of 569 yeast strains were isolated from rotting wood samples collected in three Amazonian areas (Universidade Federal do Amazonas-Universidade Federal do Amazonas [UFAM], Piquiá, and Carú) in the municipality of Itacoatiara, Amazon state. The samples were cultured in yeast nitrogen base (YNB)-d-xylose, YNB-xylan, and sugarcane bagasse and corncob hemicellulosic hydrolysates (undiluted and diluted 1:2 and 1:5). Sugiyamaella was the most prevalent genus identified in this work, followed by Kazachstania. The most frequently isolated yeast species were Schwanniomyces polymorphus, Scheffersomyces amazonensis, and Wickerhamomyces sp., respectively. The alpha diversity analyses showed that the dryland forest of UFAM was the most diverse area, while the floodplain forest of Carú was the least. Additionally, the difference in diversity between UFAM and Carú was the highest among the comparisons. Thirty candidates for new yeast species were obtained, representing 36% of the species identified and totaling 101 isolates. Among them were species belonging to the clades Spathaspora, Scheffersomyces, and Sugiyamaella, which are recognized as genera with natural xylose-fermenting yeasts that are often studied for biotechnological and ecological purposes. The results of this work showed that rotting wood collected from the Amazonian rainforest is a tremendous source of diverse yeasts, including candidates for new species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Identifying Fungal Secondary Metabolites and Their Role in Plant Pathogenesis

Pathogenic fungi are the main infectious agents of plants. Secondary metabolites produced by these fungi, also recognized as natural products, are key mediators of plant-fungal interactions. Knowledge on the biosynthesis of these metabolites, the accessibility to fungal genome sequences, and the development of gene disruption techniques open up opportunities to identify many more of these metabolites both in vitro and in planta. This methodology chapter gives a detailed systematic approach aiming to discover new natural products from phytopathogenic fungi and characterize their role in triggering plant cell death and plant disease. This approach takes advantage of the global regulation of fungal secondary metabolite production by regulatory proteins reported in various fungal species.

Tannous, Joanna↗
DOE OSTI2019

Using Deep Learning for Automated Communication Pattern Characterization: Little Steps and Big Challenges

Characterization of a parallel application’s communication patterns can be useful for performance analysis, debugging, and system design. However, obtaining and interpreting a characterization can be difficult. AChax implements an approach that uses search and a library of known communication patterns to automatically characterize communication patterns. Our approach has some limitations that reduce its effectiveness for the patterns and pattern combinations used by some real-world applications. By viewing AChax’s pattern recognition problem as an image recognition problem, it may be possible to use deep learning to address these limitations. In this position paper, we present our current ideas regarding the benefits and challenges of integrating deep learning into AChax and our conclusion that a hybrid approach combining deep learning classification, regression, and the existing AChax approach may be the best long-term solution to the problem of parameterizing recognized communication patterns.

Roth, Philip↗
DOE OSTI2019

Improved Accuracy for Automated Communication Pattern Characterization Using Communication Graphs and Aggressive Search Space Pruning

An understanding of a parallel application’s communication behavior is useful for a range of activities including debugging and optimization, job scheduling, target system selection, and system design. Because it can be challenging to understand communication behavior, especially for those who lack expertise or who are not familiar with the application, I and two colleagues recently developed an automated, search-based approach for recognizing and parameterizing application communication behavior using a library of common communication patterns. This initial approach was effective for characterizing the behavior of many workloads, but I identified some combinations of communication patterns for which the method was inefficient or would fail. In this paper, I discuss one such troublesome pattern combination and propose modifications to the recognition method to handle it. Specifically, I propose an alternative approach that uses communication graphs instead of traditional communication matrices to improve recognition accuracy for collective communication operations, and that uses a non-greedy recognition technique to avoid search space dead-ends that trap the original greedy recognition approach. My modified approach uses aggressive search space pruning and heuristics to control the potential for state explosion caused by its non-greedy pattern recognition method. I demonstrate the improved recognition accuracy and pruning efficacy of the modified approach using several synthetic and real-world communication pattern combinations.

Roth, Philip↗
DOE OSTI2020

China’s Booming Plug-in Electric Vehicle Market—How Will It Continue?

The plug-in electric vehicle (PEV) is recognized as a pivotal component in transportation energy security and technology innovation in China. With government incentives and substantial capital investments, the Chinese PEV market has become one of the largest in the world. However, is this market boom ephemeral or will it be continuing? This chapter provides a general review of the Chinese PEV market mainly from the consumer per-spective, by summarizing the characteristics of the vehicle policies and consumer concerns in the PEV market in recent years. Moreover, it intro-duces detailed examples on how the policies, technologies, and infrastruc-ture shape the market. In addition to employing large amounts of reliable data from the China Automotive Technology and Research Center for the review, the authors also adopted a quantitative analysis tool—the New Energy and Oil Consumption Credits model—to project the potential in-dustrial impacts of the government policies in multiple scenarios. Based on the findings, it seems that the prosperity of the PEV market, incentivized by the government, will continue in the short run. The direct subsidies to PEV from the government will gradually phase out, and the supply-side push policies such as the dual-credit policy and other charging infrastruc-ture incentives will work as the invisible hand to force the automakers to invest more in the PEV segment. However, in the long run, innovation in PEV technology and business models, together with consumer acceptance will be the major factors that can sustain further market growth.

Ou, Shawn↗
DOE OSTI2024

The Role of Fuels in Transforming Energy End-Use in Buildings and Industrial Processes

This book examines what role fuels have in the transformation of end-use in buildings and industrial processes. Energy efficient technologies are necessary to lower the carbon footprint for a transition towards clean energy in a sustainable manner. Efficient utilization of primary energy resources including renewables to support the current and future energy needs while targeting grid resiliency, energy and environmental security, at an affordable cost is of significant value. Analysis of configurations consisting of heat pumps, fuel driven thermal providers and power systems is presented. Sensitivity of electrical grid's carbon intensity towards carbon footprint in comparison with fuel driven technologies is necessary to recognize the true value proposition of currently available energy solutions for different end consumers. Similarly, the role of low carbon, zero carbon, and carbon negative fuels such as power to gas, power to liquid, hydrogen, biogas, etc. in conjunction with polygeneration technologies are discussed. Transformation of the primary energy resources from conventional fossil fuels to renewable fuels or electricity will have a significant impact on the overall carbon footprint of various end use sectors, including buildings. Hence, this book also examines two different scenarios focused on sensitivity of the pace of decarbonization of electrical grid and fuel supply on operational energy related carbon emissions.

Cheekatamarla, Praveen↗
DOE OSTI2024

Challenges and Solutions for Fast Neutron Irradiation of Bulk Material Specimens

Reactor developers continue to recognize opportunities for further enhancing fast spectrum reactor designs with advanced core materials, but all the material test reactors currently available to the United States are thermal spectrum designs. Fortunately, the Advanced Test Reactor and High Flux Isotope Reactor are versatile high flux facilities where spectral modification strategies can be used to reduce undesirable thermal neutron capture transmutation damage and augment fast flux delivered to specimens. New opportunities to leverage high flux regions and specially designed fast flux boosting experiment configurations can be used to achieve meaningful fast fluences on large specimens in ATR. New optimization potentials can be employed to achieve even higher fluences, albeit for smaller specimens, using thermal neutron filters in HFIR test positions. These capabilities, while not true fast reactors, can provide highly relevant environments for researchers needing to study the effects of fast neutron damage in bulk material specimens.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Role of Renewables in Grid Resilience

This chapter focuses on revealing the impact of renewable energies, especially distributed energy resources, on modern power system resilience. It is widely recognized that the increasing adoption of renewable energy is bringing more uncertainty and variability, posing new challenges to grid resilience. However, both supply and demand are becoming more active in grid resilience management. The communities themselves would benefit from the utilization of local resources and flexible management to gain resilience during the extreme events.

grid resilience↗
DOE OSTI2025

Power-Capping Metric Evaluation for Improving Energy Efficiency in HPC Applications

With high-performance computing systems now running at exascale, optimizing power-scaling management and resource utilization has become more critical than ever. This paper explores runtime power-capping optimizations that leverage integrated CPU-GPU power management on architectures like the NVIDIA GH200 superchip. We evaluate energy-performance metrics that account for simultaneous CPU and GPU power-capping effects by using two complementary approaches: speedup-energy-delay and a Euclidean distance-based multi-objective optimization method. By targeting a mostly compute-bound exascale science application, the Locally Self-Consistent Multiple Scattering (LSMS), we explore challenging scenarios to identify potential opportunities for energy savings in exascale applications, and we recognize that even modest reductions in energy consumption can have significant overall impacts. Our results highlight how GPU task-specific dynamic power-cap adjustments combined with integrated CPU-GPU power steering can improve the energy utilization of certain GPU tasks, thereby laying the groundwork for future adaptive optimization strategies.

Patrou, Maria [ORNL] (ORCID:0000000339754638)↗