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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tetracopper σ‐Bound μ ‐Acetylide and ‐Diyne Units Stabilized by a Naphthyridine‐based Dinucleating Ligand

Abstract Reactions of a dicopper(I) tert ‐butoxide complex with alkynes possessing boryl or silyl capping groups resulted in formation of unprecedented tetracopper(I) μ ‐acetylide/diyne complexes that were characterized by NMR and UV/Vis spectroscopy, mass spectrometry and single‐crystal X‐ray diffraction. These compounds possess an unusual μ 4 ‐ η 1 : η 1 : η 1 : η 1 coordination mode for the bridging organic fragment, enforced by the rigid and dinucleating nature of the ligand utilized. Thus, the central π system remains unperturbed and accessible for subsequent reactivity and modification. This has been corroborated by addition of a fifth copper atom, giving rise to a pentacopper acetylide complex. This work may provide a new approach by which metal‐metal cooperativity can be exploited in the transformation of acetylide and diyne groups to a variety of substrates, or as a starting point for the controlled synthesis of copper(I) alkyne‐containing clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unraveling Anion-Specific Inhibition and Structural Modulation of Gibbsite Crystallization: Implications for Aluminum Mobility in Natural and Engineered Systems

Gibbsite (α-Al(OH) 3 , sometimes designated as γ-Al(OH) 3 ) plays a crucial role in the chemistry of aluminum in the environment and industry, yet its crystallization behavior under multianionic conditions is not well understood. Here, in this study, we investigate how six common anions─fluoride (F – ), chloride (Cl – ), bromide (Br – ), nitrate (NO 3 – ), sulfate (SO 4 2– ), and phosphate (PO 4 3– )─influence the mineralization, structure, and morphology of gibbsite at room temperature. The results show that PO 4 3– , SO 4 2– , and F – strongly inhibit gibbsite formation, stabilizing amorphous or alternative crystalline phases such as nordstrandite and cryolite. On the contrary, Cl – , Br – , and NO 3 – allow partial to complete crystallization of gibbsite without significant morphological changes. Solid-state 27 Al magic angle spinning nuclear magnetic resonance provides crucial insight into aluminum coordination environments in both crystalline and amorphous phases, distinguishing between octahedral, pentahedral, and tetrahedral Al species. The density functional theory calculations reveal a direct correlation between the Al–X bond strength and the inhibition of crystallization, following the order: PO 4 3– > SO 4 2– > F – > NO 3 – > Cl – > Br – . These findings offer molecular-scale insights into anion-specific effects on aluminum hydroxide nucleation and transformation, improving the understanding of gibbsite formation and aluminum cycling in soils, phosphate retention, contaminant immobilization, and waste treatment strategies in nuclear and industrial settings. These insights can also guide the controlled synthesis of aluminum hydroxide materials with tailored crystallinity and morphology via liquid-assisted methods.

Anions effect↗
DOE OSTI2026

PPT1-mediated plastidic phospho enol pyruvate import enhances fatty acid biosynthesis in sugar-rich tissues

Metabolic engineering of vegetative tissues for lipid production holds transformative potential for sustainable biofuels, yet achieving sufficient yields remains challenging. Here, we present a strategy to enhance fatty acid synthesis by redirecting cytosolic phospho enol pyruvate (PEP) into plastids through overexpression of the plastidial phospho enol pyruvate/phosphate translocator ( PPT1 ) in vegetative tissues of Arabidopsis thaliana . Integrated metabolomic and transcriptomic analyses revealed that AtPPT1 overexpression alleviated metabolite overaccumulation in high-sugar tissues, consistent with enhanced carbon flux coordination between the cytosol and chloroplast. Notably, phosphofructokinase activity, a key step in glycolysis, was elevated, linking plastidic PEP import to increased glycolytic throughput. In Arabidopsis, overexpression of AtPPT1 increased fatty acid content and lipid droplet accumulation in the sugar-accumulating sweet11;12;13 mutant, but not in wild-type Col-0. Together, these findings establish PEP redirection as an effective strategy to boost fatty acid and lipid production in sugar-rich vegetative tissues and provide a complementary metabolic module for future lipid-engineering efforts.

Arabidopsis thaliana↗
DOE OSTI2026

Modeling Framework for Data Center

This chapter highlights the critical need for advanced modeling of data centers due to their rapidly increasing energy consumption and impact on grid reliability. Driven by the demand for AI applications, data centers are projected to consume a significant portion of US energy by 2028, putting stress on an already challenged power grid. The chapter emphasizes the importance of "fast" time-scale models to understand the dynamic interactions between data centers and the grid, especially given the rapid power fluctuations of AI workloads. It outlines a modeling framework that includes both offline and real-time EMT domain simulations, detailing the necessary representations for various components like utility interfaces, transformers, IT loads, UPS, cooling loads, Battery Energy Storage Systems (BESS), generators, protection systems, and higher-level control systems. While standard simulation tools like PSCAD offer basic models, custom development is often required to accurately capture the unique and fast-changing behaviors of modern data centers. The chapter also discusses key metrics and test cases for validating these models, focusing on transient load responses, protection relay coordination, and demand flexibility. Finally, it addresses the challenges of modeling large-scale data centers, such as computational complexity and the trade-off between model fidelity and practicality, suggesting hybrid modeling approaches as a solution. The overarching goal is to create a robust framework that helps assess data center impacts on grid stability, identify vulnerabilities, and inform the development of standards for reliable integration of these large loads into the bulk power system.

25 ENERGY STORAGE↗
DOE OSTI2022

Metal (Fe, Cu, and As) transformation and association within secondary minerals in neutralized acid mine drainage characterized using X-ray absorption spectroscopy

The formation and transformation of secondary minerals in areas affected by neutralized acid mine drainage (AMD) determine the behavior of toxic elements. To better understand the binding form of toxic elements in the secondary minerals, we focused on the distribution of secondary precipitates and heavy metals in neutralized AMD near a typical Cu-polymetallic deposit located in central Tibet. Compared to background values, the average heavy metal (As, Cu, Co, Cu, Mo, Pb, and Zn) content is higher in sediments close to the neutralized AMD drain. X-ray absorption spectroscopy (XAS) characterization shows the Fe in the suspended particulate matter (SPM) first aggregate as small Fe(III) octahedra clusters and then precipitate as ferrihydrite along the river. The XAS results also show the by-products of neutralization-ferrihydrite and sulfate-are the primary forms of Fe and S in the sediments, respectively. Gypsum retains Cu in the sediments via structural fixation, surface adsorption, and surface coprecipitation. The difference of Cu-O coordination number between the SPM and the sediments reveals the Cu sulfate coprecipitation on the surface of gypsum accompanied by SPM transporting along the river. XAS results confirm that ferrihydrite act as an essential sink for heavy metals, especially As. As (III) mineral in the sediment near the neutralized AMD outfall is dissolved and oxidized to arsenate downstream, which then adsorb to ferrihydrite and/or form As(V)-Fe minerals along the river. Gypsum and ferrihydrite have the potential to release heavy metals with changes in water chemistry, which may pose a threat to the safety of drinking water for downstream residents. These results deepen the understanding of the influence of secondary minerals (especially gypsum and ferrihydrite) on the migration and transformation process of heavy metal pollutants in mine drainage system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Coordination and activation of nitrous oxide by iron zeolites

Iron-containing zeolites are heterogeneous catalysts that exhibit remarkable activity in the selective oxidation of inert hydrocarbons and catalytic decomposition of nitrous oxide (N 2 O). The reduction of N 2 O is critical to both these functions, but experimental data tracking the iron active sites during N 2 O binding and activation are limited. Here, the N 2 O-ligated Fe(ii) active site in iron-exchanged zeolite beta is isolated and characterized by variable-temperature Mössbauer, diffuse reflectance UV-vis-NIR and Fourier transform infrared spectroscopy. N 2 O binds through the terminal nitrogen atom with substantial backbonding from the Fe(ii) centre at low temperature. At higher temperatures, the Fe–N 2 O interaction is weakened, facilitating isomerization to the O-bound form, which is competent in O-atom transfer. Density functional theory calculations show the geometric and electronic structure requirements for N 2 O binding and activation. A geometric distortion imposed by the zeolite lattice plays an important role in activating N 2 O. As a result, this highlights a mechanism for structural control over function in Fe-zeolite catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advanced Building Construction Collaborative (Final Technical Report)

This report summarizes the outcomes of RMI’s five-year U.S. Department of Energy–funded Advanced Building Construction Collaborative (ABC-C), which accelerated adoption of high-performance construction through industry collaboration, market research, technology commercialization, and demand aggregation. It highlights the Collaborative’s achievements—including engagement of more than 130 organizations, support for over $637 million in funding for ABC companies, and recommendations to scale advanced building construction through coordinated market, policy, and investment strategies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Challenges and opportunities for alternative fuels in the maritime sector

Amidst a period of historic transformation, the marine shipping sector faces uncertainty regarding its ability to reliably fuel while remaining compliant with new international environmental regulations and targets. Increasingly stringent environmental standards, and heightened regulatory focus on maritime decarbonization are driving infrastructural and technical development for alternative fuels and mixtures, engine concepts, and operating practices. However, the transition to alternative fueling is highly complex and requires both a global outlook that spans diverse stakeholder demographics and coordination with multiple actors across the value chain. To aid stakeholders involved in decision making and research related to the transition, a scoping study was conducted with the goal of outlining the barriers, uncertainties, and possibilities in the short and long term for the transition. Synthesis of these results provides strategic decision support, technical direction, and a set of R&D priorities for maritime stakeholders and the scientific community.

09 BIOMASS FUELS↗
DOE OSTI2022

Electron microscopy holdings of the Protein Data Bank: the impact of the resolution revolution, new validation tools, and implications for the future

Abstract As a discipline, structural biology has been transformed by the three-dimensional electron microscopy (3DEM) “Resolution Revolution” made possible by convergence of robust cryo-preservation of vitrified biological materials, sample handling systems, and measurement stages operating a liquid nitrogen temperature, improvements in electron optics that preserve phase information at the atomic level, direct electron detectors (DEDs), high-speed computing with graphics processing units, and rapid advances in data acquisition and processing software. 3DEM structure information (atomic coordinates and related metadata) are archived in the open-access Protein Data Bank (PDB), which currently holds more than 11,000 3DEM structures of proteins and nucleic acids, and their complexes with one another and small-molecule ligands (~ 6% of the archive). Underlying experimental data (3DEM density maps and related metadata) are stored in the Electron Microscopy Data Bank (EMDB), which currently holds more than 21,000 3DEM density maps. After describing the history of the PDB and the Worldwide Protein Data Bank (wwPDB) partnership, which jointly manages both the PDB and EMDB archives, this review examines the origins of the resolution revolution and analyzes its impact on structural biology viewed through the lens of PDB holdings. Six areas of focus exemplifying the impact of 3DEM across the biosciences are discussed in detail (icosahedral viruses, ribosomes, integral membrane proteins, SARS-CoV-2 spike proteins, cryogenic electron tomography, and integrative structure determination combining 3DEM with complementary biophysical measurement techniques), followed by a review of 3DEM structure validation by the wwPDB that underscores the importance of community engagement.

Burley, Stephen K. (ORCID:0000000224879713)↗
DOE OSTI2021

An exact inversion method for extracting orientation ordering by small-angle scattering

Here, we outline a nonparametric inversion strategy for determining the orientation distribution function (ODF) of sheared interacting rods using small-angle scattering techniques. With the presence of direct inter-rod interaction and fluid mechanical forces, the scattering spectra are no longer characterized by the azimuthal symmetry in the coordinates defined by the principal directions of simple shear conditions, which severely compounds the reconstruction of ODFs based on currently available methods developed for dilute systems. Using a real spherical harmonic expansion scheme, the real-space ODFs are uniquely determined from the anisotropic scattering spectra and their numerical accuracy is verified computationally. Our method can be generalized to extract ODFs of uniaxially anisotropic objects under different flow conditions in a properly transformed reference frame with suitable basis vectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Deep learning-enabled natural language processing to identify directional pharmacokinetic drug–drug interactions

Background. During drug development, it is essential to gather information about the change of clinical exposure of a drug (object) due to the pharmacokinetic (PK) drug-drug interactions (DDIs) with another drug (precipitant). While many natural language processing (NLP) methods for DDI have been published, most were designed to evaluate if (and what kind of) DDI relationships exist in the text, without identifying the direction of DDI (object vs. precipitant drug). Here we present a method for the automatic identification of the directionality of a PK DDI from literature or drug labels. Methods. We reannotated the Text Analysis Conference (TAC) DDI track 2019 corpus for identifying the direction of a PK DDI and evaluated the performance of a fine-tuned BioBERT model on this task by following the training and validation steps prespecified by TAC. Results. This initial attempt showed the model achieved an F-score of 0.82 in identifying sentences as containing PK DDI and an F-score of 0.97 in identifying object versus precipitant drugs in those sentences. Discussion and conclusion. Despite a growing list of NLP methods for DDI extraction, most of them use a common set of corpora to perform general purpose tasks (e.g., classifying a sentence into one of several fixed DDI categories). There is a lack of coordination between the drug development and biomedical informatics method development community to develop corpora and methods to perform specific tasks (e.g., extract clinical exposure changes due to PK DDI). We hope that our effort can encourage such a coordination so that more “fit for purpose” NLP methods could be developed and used to facilitate the drug development process.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Cross-sectoral impact of emerging technologies on U.S. manufacturing resilience and competitiveness

Introducing new technologies in one energy-intensive industry can affect how other industries operate and stay resilient, yet these cross-sector interactions are often underappreciated in conventional technology roadmaps. In practice, industrial systems do not evolve in isolation. They are linked through shared upstream and downstream dependencies, such as electricity and fuel supply, critical materials, transportation networks, and enabling infrastructure. As a result, large-scale technology deployment in one sector can reshape resource availability, infrastructure demand, and operational risk in others. These interdependencies mean that technology deployment decisions in one sector can create unintended bottlenecks or cascading benefits in others. Here, this article argues that a cross-sector, system-of-systems perspective is essential for evaluating and scaling emerging technologies in energy-intensive industries. By framing industrial transformation as an interconnected systems challenge rather than a set of isolated sectoral decisions, the study highlights how interdependence shapes technology feasibility, adoption pathways, and resilience outcomes. The article illustrates how cross-sector linkages can amplify both risks and benefits, and it emphasizes the importance of integrated planning approaches that account for shared dependencies, cascading impacts, and co-optimization opportunities. Adopting this broader perspective can support more robust technology roadmaps, improve strategic coordination across industries, and strengthen the long-term resilience of the industrial sector as a whole.

Nain, Preeti [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2023

On the Feasibility of Market Manipulation and Energy Storage Arbitrage via Load-Altering Attacks

Around the globe, electric power networks are transforming into complex cyber–physical energy systems (CPES) due to the accelerating integration of both information and communication technologies (ICT) and distributed energy resources. While this integration improves power grid operations, the growing number of Internet-of-Things (IoT) controllers and high-wattage appliances being connected to the electric grid is creating new attack vectors, largely inherited from the IoT ecosystem, that could lead to disruptions and potentially energy market manipulation via coordinated load-altering attacks (LAAs). In this article, we explore the feasibility and effects of a realistic LAA targeted at IoT high-wattage loads connected at the distribution system level, designed to manipulate local energy markets and perform energy storage (ES) arbitrage. Realistic integrated transmission and distribution (T&D) systems are used to demonstrate the effects that LAAs have on locational marginal prices at the transmission level and in distribution systems adjacent to the targeted network.

25 ENERGY STORAGE↗
DOE OSTI2023

Emerging investigator series: kinetics of diopside reactivity for carbon mineralization in mafic–ultramafic rocks

The ongoing use of fossil fuels to supply modern energy demands has necessitated research on combating carbon dioxide (CO 2 ) emissions and climate change. Carbon storage via mineral trapping in basalt and related rocks is a promising strategy. However, mineralization rates depend on the variable minerology that makes up these rock formations. Diopside (CaMgSi 2 O 6 ) is a common pyroxene mineral in ultramafic and mafic rocks including basalt, but relatively little work has been done to understand its carbon mineralization kinetics using hydrated supercritical CO 2 , which induces the formation of reactive nanoscale interfacial water films. Here, in situ XRD experiments at 50–110 °C and 90 bar indicate that diopside transforms into a myriad of Mg/Ca carbonates, including huntite [Mg 3 Ca(CO 3 ) 4 ] and very high magnesium calcite (VHMC, i.e., protodolomite). Through ex situ characterization, we were able to constrain reaction pathways for the dissolution–precipitation transformation process including metastable intermediate precipitates. Experiments performed at variable temperatures enabled Avrami-derived rate constants and an apparent activation energy of 97 ± 16 kJ mol –1 , implying the dissolution of diopside is the rate-limiting step. Density functional theory (DFT) calculations, used to gain molecular insight into the surface stability of the diopside during dissolution, suggest that exposed calcium cations are susceptible to dissolution when put in contact with water given their coordination environment. The collective results point to the high CO 2 mineralization potential of diopside in basalts, which could help guide parameterization of reactive transport models needed to design and permit commercial-scale subsurface carbon storage operations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Alternating-bias assisted annealing of amorphous oxide tunnel junctions

Superconducting quantum bits (qubits) rely on ultra-thin, amorphous oxide tunneling barriers that can have significant inhomogeneities and defects as grown. This can result in relatively large uncertainties and deleterious effects in the circuits, limiting the scalability. Finding a robust solution to the junction reproducibility problem has been a long-standing goal in the field. Here, we demonstrate a transformational technique for controllably tuning the electrical properties of aluminum-oxide tunnel junctions. This is accomplished using a low-voltage, alternating-bias applied individually to the tunnel junctions, with which resistance tuning by more than 70% can be achieved. The data indicates an improvement of coherence and reduction of two-level system defects. Transmission electron microscopy shows that the treated junctions are predominantly amorphous, albeit with a more uniform distribution of alumina coordination across the barrier. This technique is expected to be useful for other devices based on ionic amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Supramolecular Metal Halide Complexes for High-Temperature Nonlinear Optical Switches

Nonlinear optical (NLO) switching materials, which exhibit reversible intensity modulation in response to thermal stimuli, have found extensive applications across diverse fields, including sensing, photoelectronics, and photonic applications. While significant progress has been made in solid-state NLO switching materials, these materials typically showcase their highest NLO performance near room temperature. However, this performance drastically deteriorates upon heating, primarily due to the phase transition undergone by the materials from non-centrosymmetric to centrosymmetric phase. Here, we introduce a new class of NLO switching materials, solid-state supramolecular compounds 18-Crown-6 ether@Cu 2 Cl 4 ·4H 2 O (1·4H 2 O), exhibiting reversible and stable NLO switching when subjected to near-infrared (NIR) photoexcitation and/or thermal stimuli. The reversible crystal structure in response to external stimuli is attributed to the presence of a weakly coordinated bridging water molecule, facilitated by hydrogen bonding/chelation interactions between the metal halide and crown-ether supramolecules. We observed an exceptionally high second-harmonic generation (SHG) signal under continuous photoexcitation, even at temperatures exceeding 110°C. In addition, the bridging water molecules within the complex can be released and recaptured in a fully reversible manner, all without requiring excessive energy input. This feature allows for precise control of SHG signal activation and deactivation through structural transformations, resulting in a high-contrast off/on ratio, reaching values in the million-fold range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Large Power Transformer Supply Chain Gap Analysis and Domestic Content Strategies for Hydropower Rehabilitation: Supplemental Report

Large Power Transformers (LPTs) are indispensable to U.S. hydropower operations, serving as generator step-up (GSU) units that interconnect hydro facilities to the transmission grid. Yet the LPT supply chain faces mounting stress from aging infrastructure, limited domestic production, and long lead times. Currently, more than 80% of LPT demand is met through imports, with primary suppliers including Mexico, South Korea, Brazil, Austria, and Canada. Domestic manufacturers supply only about 20% of units, constrained by bottlenecks in high-grade Grain-Oriented Electrical Steel (GOES), copper conductors, bushings, and on-load tap changers (OLTCs). Hydropower rehabilitation projects in particular face additional challenges due to custom design requirements, remote siting, and regulatory needs around domestic content. Regional cost disparities, driven by transportation logistics, labor markets, and import price volatility, further exacerbate project risks. To address these vulnerabilities, coordinated action is required: strengthening domestic capacity for GOES and secondary components, developing near-site assembly hubs, and leveraging IRS domestic content safe harbors to incentivize U.S. manufacturing. This addendum refines the 2024 NREL Hydropower Supply Chain Gap Analysis by focusing specifically on critical issues related to LPT domestic manufacturing capacity and key considerations for hydropower developers and asset owners.

13 HYDRO ENERGY↗
DOE OSTI2023

Long-term multi-wavelength study of 1ES 0647+250

The BL Lac object 1ES 0647+250 is one of the few distant γ-ray emitting blazars detected at very high energies (VHEs; &100 GeV) during a non-flaring state. It was detected with the MAGIC telescopes during a period of low activity in the years 2009-2011 as well as during three flaring activities in the years 2014, 2019, and 2020, with the highest VHE flux in the last epoch. An extensive multi-instrument data set was collected as part of several coordinated observing campaigns over these years. We aim to characterise the long-term multi-band flux variability of 1ES 0647+250, as well as its broadband spectral energy distribution (SED) during four distinct activity states selected in four different epochs, in order to constrain the physical parameters of the blazar emission region under certain assumptions. We evaluated the variability and correlation of the emission in the different energy bands with the fractional variability and the Z transformed discrete correlation function, as well as its spectral evolution in X-rays and γ rays. Owing to the controversy in the redshift measurements of 1ES 0647+250 reported in the literature, we also estimated its distance in an indirect manner through a comparison of the GeV and TeV spectra from simultaneous observations with Fermi-LAT and MAGIC during the strongest flaring activity detected to date. Moreover, we interpret the SEDs from the four distinct activity states within the framework of one-component and two-component leptonic models, proposing specific scenarios that are able to reproduce the available multi-instrument data. We find significant long-term variability, especially in X-rays and VHE γ rays. Furthermore, significant (3-4σ) correlations were found between the radio, optical, and high-energy (HE) γ-ray fluxes, with the radio emission delayed by about ~400 days with respect to the optical and γ-ray bands. The spectral analysis reveals a harder-when-brighter trend during the non-flaring state in the X-ray domain. However, no clear patterns were observed for either the enhanced states or the HE (30 MeV < E < 100 GeV) and VHE γ-ray emission of the source. The indirect estimation of the redshift yielded a value of z = 0.45 ± 0.05, which is compatible with some of the values reported in the literature. The SEDs related to the low-activity state and the three flaring states of 1ES 0647+250 can be described reasonably well with the both one-component and two-component leptonic scenarios. However, the long-term correlations indicate the need for an additional radio-producing region located about 3.6 pc downstream from the gamma-ray producing region.

79 ASTRONOMY AND ASTROPHYSICS↗