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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Enriching 2D transition metal borides via MB XMenes (M = Fe, Co, Ir): Strong correlation and magnetism

Recently, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition metal M and p-block nonmetal X elements, have been both experimentally and theoretically investigated. Here, we select three 2D borides FeB, CoB and IrB for a deeper investigation by including strong correlation effects, as a fertile ground for understanding and applications. Using a combination of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are found to be ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of the MXenes or MBenes, exhibits robust ferromagnetism, driven by intertwined direct-exchange and super-exchange interactions between adjacent Fe atoms. The predicted Curie temperature ($T$ C ) of the FeB monolayer via the Heisenberg model reaches an impressive 425 K, with the easy-axis oriented out-of-plane and high magnetic anisotropic energy (MAE). The asymmetry in the spin-resolved transmission spectrum induces a thermal spin current, providing an opportunity for spin filtration. In conclusion, this novel 2D FeB material is expected to hold great promise as an information storage medium and find applications in emerging spintronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices

Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moiré system for studying and designing correlated electron physics. In this Rapid Communication, by combining a large-scale first-principles calculation and continuum model approach, we provide an electronic structure theory that maps long-period TMD heterobilayer superlattices onto diatomic crystals with cations and anions. We find that the interplay between the moiré potential and Coulomb interaction leads to filling-dependent charge transfer between different moiré superlattice regions. Further, we show that the insulating state at half filling found in recent experiments on WSe 2 /WS 2 is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moiré quantum chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Disentangling the Impacts of Microtopography and Shrub Distribution on Snow Depth in a Subarctic Watershed: Toward a Predictive Understanding of Snow Spatial Variability

Snow plays a critical role in carbon cycling, vegetation dynamics, and permafrost hydrology at high latitudes by influencing surface energy exchange. Predicting snow distribution patterns is essential for understanding the evolution of Arctic ecosystems, yet scaling process-level knowledge to landscape predictions remains challenging. Here, we analyze snow depth (2019 and 2022), terrain elevation, and vegetation height from a watershed on the Seward Peninsula, Alaska, to examine how topography and shrubs shape snow redistribution across spatial scales. We find that snow depth is strongly coupled to terrain at scales below ∼60 m but becomes increasingly decoupled at larger scales. The topographic model of snow depth variation, which transforms terrain data to align with these scale-dependent snow patterns, is well correlated with local snow depth variations (linear fit R 2 > 0.5 for 85% of 100-m patches). A machine learning reconstruction of shrub canopy snow trapping reveals a simple exponential relationship between canopy structure and snow accumulation ( R 2 = 0.59), highlighting the combined influence of topography and vegetation on snow distribution. Together, these empirical relationships capture much of the observed snow variability in the watershed ( R 2 = 0.49, root mean square error (RMSE) = 30 cm), though systematic limitations persist in areas of strong scour and at coarser scales where wind-terrain interactions are more complex. These findings provide a framework for more efficient snow depth prediction and offer insights to improve snow-vegetation feedback representation in Earth System Models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Flat bands and ferrimagnetic order in electronically correlated dice-lattice ribbons

In this work, we study ribbons of the dice two-dimensional lattice (that we call “dice ladders”) known to have nontrivial topological properties, such as Chern numbers 2. Our main results are two fold. (1) Analyzing the tight-binding model in the presence of Rashba spin-orbit coupling and an external magnetic field, we observed that dice ladders qualitatively display properties similar to their two-dimensional counterpart all the way to the limit of only two legs in the short direction. This includes flat bands near the Fermi level, edge currents and edge charge localization near zero energy when open boundary conditions are used, two chiral edge modes, and a nonzero Hall conductance. (2) We studied the effect of Hubbard correlation U in the two-leg dice ladder using Lanczos and density matrix renormalization group techniques. We show that by increasing U the flat bands split without the need of introducing external fields. Moreover, robust ferrimagnetic order develops. Overall, our work establishes dice ladders as a promising playground to study the combined effect of topology and correlation effects, one of the frontiers in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Electron-phonon ( e - ph ) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e - ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e - ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e - ph interactions in CES, using the framework of Hubbard-corrected density functional theory ( DFT + U ) and its linear response extension ( DFPT + U ), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e - ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e - ph interactions, DFPT + U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e - ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Recycling Disassembled Automotive Plastic Components for New Vehicle Components: Enabling the Automotive Circular Economy

As the automotive industry increasingly relies on plastic components to meet fuel efficiency and emissions targets, the challenge of managing end-of-life vehicle (ELV) plastics continues to grow. Currently, more than 80% of ELV plastics in the U.S. are landfilled due to limited economic incentives and technical barriers to recycling. This study examines a mechanical recycling pathway for thermoplastic components disassembled from ELVs and assesses their usability for reintegration into new vehicle parts. Four representative materials were chosen based on material labels embedded in recovered parts and aligned with their virgin industrial equivalents: polypropylene (PP), 10% talc-filled PP (PP-T10), 20% talc-filled PP (PP-T20), and a 20% glass-/mineral-filled polyamide (PA6 + GF7 + MF13). The materials underwent shredding, drying, and injection molding before being characterized by particle size analysis, density measurement, thermal analysis (TGA, DSC), mechanical testing, and heat deflection temperature (HDT) evaluation. The results in this work indicated that minor differences in crystallinity were observed and small differences between model materials and ELV materials could have contributed to these changes. Mechanical testing revealed that neat polypropylene suffered a 15–20% reduction in stiffness and tensile strength, but talc-filled polypropylene and glass/mineral-filled nylon retained >90% of their modulus, strength, and heat deflection temperature values relative to virgin controls. Differences between virgin and ELV materials could have been attributed to use life degradation, contamination during use life, or even chemical/processing differences in model materials and ELV materials. However, these findings suggest that mechanically recycled, disassembled ELV plastics can retain sufficient structural performance to support circularity efforts in the automotive sector.

automotive recycling↗
DOE OSTI2021

Quasiparticle coherence in the nematic state of FeSe

We report electronic nematicity is a ubiquitous phenomenon in iron-based superconductors but its origin is still debated. Most models consider either spin or orbital degrees of freedom as the driving force but typically do not take electronic correlations into account. However, mass enhancements, coherent-incoherent crossovers, and the strong orbital differentiation can only be understood using correlations in a Hund's metal framework. Here, we study the influence of nematicity on the quasiparticle coherence in detwinned FeSe using angle-resolved photoemission spectroscopy (ARPES). We compare photoemission spectral weight from d xz and d yz orbitals in the coherent quasiparticle peak and in the incoherent Hubbard band and find an anisotropy between the two orbitals. We interpret our observation in terms of a more coherent d xz orbital compared to the d yz orbital inside the nematic phase. This result is in contrast to earlier predictions of an incoherent d xz orbital and highlights the importance of electronic correlations in the description of nematicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Experimental and computational study of particle formation kinetics in UF6 hydrolysis

The formation and growth of UO 2 F 2 particles by gas-phase UF 6 hydrolysis remains of interest to actinide chemistry researchers. The total number concentration of the UO 2 F 2 aerosol particles that can be produced in the reaction is regulated primarily by the availability of water molecules under our reactor conditions. An increase in water molecule concentration corresponds with a higher amount and larger size of UO 2 F 2 aerosol particles produced. The growth rates of aerosol particles appear to approach a single number in the range of [0.05 ± 0.03–0.08 ± 0.04] (nm s -1 ), as the molar ratio of water to UF 6 decreases below 1. The size of primary particles produced from the UF 6 hydrolysis under water-deprived conditions was estimated to be 3.6 ± 0.4 nm. As the molar ratio became greater than 1.7, the size of primary particles increased with increased availability of water molecules. The primary particle model developed in this work predicted a size range for the UO 2 F 2 primary particles similar to that estimated based on the data from gas-phase UF 6 hydrolysis experiments. This result suggests that the volume-driven coalescence process assumption used in the derivation of the primary particle model was reasonable. The ability to precisely control the availability of water molecules and reaction time could lead to the production of nearly monodispersed aerosol particles. This finding has significant implications in the engineering and manufacturing of fuel powder materials and possibly the future development and deployment of environmental sampling apparatus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Surface parameters and bedrock properties covary across a mountainous watershed: Insights from machine learning and geophysics

Bedrock property quantification is critical for predicting the hydrological response of watersheds to climate disturbances. Estimating bedrock hydraulic properties over watershed scales is inherently difficult, particularly in fracture-dominated regions. Our analysis tests the covariability of above- and belowground features on a watershed scale, by linking borehole geophysical data, near-surface geophysics, and remote sensing data. We use machine learning to quantify the relationships between bedrock geophysical/hydrological properties and geomorphological/vegetation indices and show that machine learning relationships can estimate most of their covariability. Although we can predict the electrical resistivity variation across the watershed, regions of lower variability in the input parameters are shown to provide better estimates, indicating a limitation of commonly applied geomorphological models. Our results emphasize that such an integrated approach can be used to derive detailed bedrock characteristics, allowing for identification of small-scale variations across an entire watershed that may be critical to assess the impact of disturbances on hydrological systems.

58 GEOSCIENCES↗
DOE OSTI2022

Validation Analysis of Medium-Scale Methanol Pool Fire Simulated in SIERRA/Fuego [Slides]

Analysis of methanol pool fire conducted as part of validation study for SIERRA/Fuego. Results showed trends & errors consistent with related studies. Area validation metric provides way to quantify model form uncertainty. AVM shows that more work could be done to understand how model form uncertainty varies with mesh resolution. There is a possible atypical use of MAVM on time-series data. AVM shows mismatch between predicted flame height and experimental value less sensitive to variations in mixture fraction than temperature. Mismatch about experimental value also more symmetric for mixture fraction. Our analysis showed that mixture fraction is preferable for this application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Study of Radiative Heat Transfer and Flow Physics from Medium-scale Methanol Pool Fire Simulations [Slides]

Analysis of methanol pool fire conducted as part of validation study for SIERRA/Fuego. Radiation model was effectively calibrated by modifying radiation model parameters for methanol. Computing integrated buoyancy flux, entrainment rate, and turbulent kinetic energy allowed for evaluation of less typical quantities in this validation study. Quantities were compared with experimental data or correlations and generally showed agreement. TKE needed fine mesh to be computed accurately. Predicted flame height less sensitive to variations in mixture fraction than temperature. Mixture fraction is a preferable threshold variable for this application.

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

Multitude of topological phase transitions in bipartite dice and Lieb lattices with interacting electrons and Rashba coupling

We report the results of a Hartree-Fock study applied to interacting electrons moving in two different bipartite lattices: the dice and the Lieb lattices, at half-filling. Both lattices develop ferrimagnetic order in the phase diagram U-λ, where U is the Hubbard on-site repulsion and λ is the Rashba spin-orbit coupling strength. Our main result is the observation of an unexpected multitude of topological phases for both lattices. All these phases are ferrimagnetic, but they differ among themselves in their set of six Chern numbers (six numbers because the unit cells have three atoms). Here, the Chern numbers |C| observed in our study range from 0 to 3, showing that large Chern numbers can be obtained by the effect of electronic correlations, adding to the recently discussed methodologies to increase |C| based on extending the hopping range in tight-binding models, using sudden quenches, or photonic crystals, all without including electronic interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Meanders as a scaling motif for understanding of floodplain soil microbiome and biogeochemical potential at the watershed scale

Abstract Background Biogeochemical exports from watersheds are modulated by the activity of microorganisms that function over micron scales. Here, we tested the hypothesis that meander-bound regions share a core microbiome and exhibit patterns of metabolic potential that broadly predict biogeochemical processes in floodplain soils along a river corridor. Results We intensively sampled the microbiomes of floodplain soils located in the upper, middle, and lower reaches of the East River, Colorado. Despite the very high microbial diversity and complexity of the soils, we reconstructed 248 quality draft genomes representative of subspecies. Approximately one third of these bacterial subspecies was detected across all three locations at similar abundance levels, and ~ 15% of species were detected in two consecutive years. Within the meander-bound floodplains, we did not detect systematic patterns of gene abundance based on sampling position relative to the river. However, across meanders, we identified a core floodplain microbiome that is enriched in capacities for aerobic respiration, aerobic CO oxidation, and thiosulfate oxidation with the formation of elemental sulfur. Given this, we conducted a transcriptomic analysis of the middle floodplain. In contrast to predictions made based on the prominence of gene inventories, the most highly transcribed genes were relatively rare amoCAB and nxrAB (for nitrification) genes, followed by genes involved in methanol and formate oxidation, and nitrogen and CO 2 fixation. Within all three meanders, low soil organic carbon correlated with high activity of genes involved in methanol, formate, sulfide, hydrogen, and ammonia oxidation, nitrite oxidoreduction, and nitrate and nitrite reduction. Overall, the results emphasize the importance of sulfur, one-carbon and nitrogen compound metabolism in soils of the riparian corridor. Conclusions The disparity between the scale of a microbial cell and the scale of a watershed currently limits the development of genomically informed predictive models describing watershed biogeochemical function. Meander-bound floodplains appear to serve as scaling motifs that predict aggregate capacities for biogeochemical transformations, providing a foundation for incorporating riparian soil microbiomes in watershed models. Widely represented genetic capacities did not predict in situ activity at one time point, but rather they define a reservoir of biogeochemical potential available as conditions change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Direct and Inverse Photoelectron Spectroscopy Evidence for a Revised Picture of Electronic States of Negative Polarons in n‐Doped C 60

Abstract Determining the electronic levels associated with polarons, the fundamental charge carriers in organic semiconductors, is key to understanding the charge transport properties of these materials. Recent findings challenge the traditional view of these electronic levels by highlighting the importance of intra‐molecular Coulomb interactions in polarons. Experimental evidence was previously presented for a revised model of the negative polaron in the case of the polymer semiconductor poly(NDI2OD‐T 2 ); there, the addition of an excess electron was seen to lead to the emergence of a singly occupied state within the energy gap of the undoped material and an unoccupied state above the edge of the conduction states . Here, focus is on a small‐molecule semiconductor, C 60 , and spectral evidence is provided of a similar picture for the new states appearing upon polaron formation. Specifically, direct and inverse photoemission spectroscopy is used to investigate the density of states in C 60 films n‐doped with two dimeric dopants. The Coulomb interaction energy (Hubbard U ) of the C 60 anion is experimentally determined to be ≈1.1 eV, a value that aligns closely with theoretical predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hysteresis Patterns of Watershed Nitrogen Retention and Loss Over the Past 50 years in United States Hydrological Basins

Patterns of watershed nitrogen (N) retention and loss are shaped by how watershed biogeochemical processes retain, biogeochemically transform, and lose incoming atmospheric deposition of N. Loss patterns represented by concentration, discharge, and their associated stream exports are important indicators of integrated watershed N retention behaviors. We examined continental United States (CONUS) scale N deposition (e.g., wet and dry atmospheric deposition), vegetation trends, and stream trends as potential indicators of watershed N-saturation and retention conditions, and how watershed N retention and losses vary over space and time. By synthesizing changes and modalities in watershed nitrogen loss patterns based on stream data from 2200 U.S. watersheds over a 50 years record, our work revealed two patterns of watershed N-retention and loss. One was a hysteresis pattern that reflects the integrated influence of hydrology, atmospheric inputs, land-use, stream temperature, elevation, and vegetation. The other pattern was a one-way transition to a new state. We found that regions with increasing atmospheric deposition and increasing vegetation health/biomass patterns have the highest N-retention capacity, become increasingly N-saturated over time, and are associated with the strongest declines in stream N exports—a pattern, that is, consistent across all land cover categories. We provide a conceptual model, validated at an unprecedented scale across the CONUS that links instream nitrogen signals to upstream mechanistic landscape processes. Our work can aid in the future interpretation of in-stream concentrations of DOC and DIN as indicators of watershed N-retention status and integrators of watershed hydrobiogeochemical processes.

58 GEOSCIENCES↗
DOE OSTI2022

Clean energy technology pathways from research to commercialization: Policy and practice case studies

Clean energy research and development (R and D) leading to commercial technologies is vital to economic development, technology competitiveness, and reduced environmental impact. Over the past 30 years, such efforts have advanced technology performance and reduced cost by leveraging network effects and economies of scale. After demonstrating promise in applied R and D, successful clean energy and energy efficiency technologies are incorporated into an initial product sold by the private sector. Despite its importance, processes by which first commercialization occurs are difficult to generalize while capturing specific insights from practitioners in markets and technologies. This paper presents a policy-focused qualitative assessment of the first commercialization of four diverse energy technologies: thin film photovoltaics, wind turbine blades, dual-stage refrigeration evaporators, and fuel cells for material handling equipment. Each technology presents distinct value propositions, markets, and regulatory drivers. The case studies indicate three common characteristics of successful first commercialization for new energy technologies: 1) good fit between the technology, R&D infrastructure, and public-private partnership models; 2) high degree of alignment of government regulations and R&D priorities with market forces; and 3) compatibility between time scales required for R&D, product development, and opportunities. These findings may inform energy investment decision-making, maximize benefits from R&D, and advance the transition to a low-emission future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Data-driven approach to parameterize SCAN + U for an accurate description of 3 d transition metal oxide thermochemistry

Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the DFT + U method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. Here we develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT + U compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for 3d transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve SCAN/SCAN + U compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize DFT + U performance for other target physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Estimating Permafrost Distribution Using Co‐Located Temperature and Electrical Resistivity Measurements

Abstract Assessing the lateral and vertical extent of permafrost is critical to understanding the fate of Arctic ecosystems under climate change. Yet, direct measurements of permafrost distribution and temperature are often limited to a small number of borehole locations. Here, we assess the use of co‐located shallow temperature and electrical resistivity tomography (ERT) measurements to estimate at high‐resolution the distribution of permafrost in three watersheds underlain by discontinuous permafrost. Synthetic modeling shows that co‐located temperature and ERT measurements allow for supervised classification schemes that provide 60% higher accuracy compared to unsupervised methods. Linking resistivity and size of the identified permafrost bodies to surface observations, we show that tall vegetation (>0.5 m) and gentle slopes (<15°) are related to warmer and smaller permafrost bodies, and a more frequent occurrence of taliks.

54 ENVIRONMENTAL SCIENCES↗