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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Revisiting Selenium Interactions with Pyrite: From Adsorption to Coprecipitation

Interactions of selenium (Se), a trace element bio-essential at low concentrations but highly toxic at high concentrations, with the most abundant sulfide mineral in the Earth's crust, namely pyrite, was investigated over a wide range of time scales. At the nanosecond scale, selenate Se(VI)O 4 2– adsorption onto the net pyrite surface is shown by ab-initio computations to proceed via the formation of a chemical bond between an oxyanion oxygen atom and a surface Fe atom, weakening the other Se-O bonds and reducing Se atom oxidation state. At the hour-to-day scale, adsorption and coprecipitation of selenate Se(VI)O 4 2– and selenite, Se(IV)O 3 2– , were investigated through wet chemical batch experiments at various pH values at different sulfide concentrations. Selenium removal from solution is slower and weaker for selenate than for selenite. After 24h, only 10% of selenate, against 60% of selenite (up to 100% in the presence of sulfide), is removed by the pyrite surface. Independently of its original oxidation state, adsorbed Se is completely reduced to elemental trigonal selenium via adsorption, precipitation or coprecipitation, as shown by XANES spectroscopy. Here, our EXAFS results, compared to published data on Se-rich pyrite, show a Se to S substitution within the pyrite structure. The reductive coprecipitation mechanism of selenium with pyrite represents valuable new insights for improving our understanding of modern and ancient biogeochemical cycles involving Se. In addition, several industries can benefit from direct applications of our findings, such as water treatment, green technologies and sustainable mining.

Adsorption↗
DOE OSTI2026

Atomic-Scale Characterization and Electronic Properties of Gold-Capped Niobium Films for Superconducting Qubits

Niobium thin films are central to superconducting qubits, but their complex native oxides contribute significantly to microwave losses. A promising mitigation strategy is to suppress oxide formation using engineered thin-film encapsulation layers. Recent experiments have shown that ∼10 nm metallic overlayers on Nb capacitor films can improve the energy relaxation time T1 of transmon qubits. Here, we present a comparative study of Au-capped Nb films fabricated in situ by molecular beam epitaxy and ex situ by sequential deposition benchmarked against bare Nb films. Using complementary structural, chemical, and spectroscopic techniques, we correlate the interface quality with superconducting electronic properties of the Au surface. Low-temperature scanning tunneling spectroscopy (STS) provides spatially resolved quasiparticle density-of-states maps. While both Au-capped Nb samples exhibit large areas with uniform, fully gapped density of states, clear differences emerge between the two interfaces. Compared to in situ Nb-Au, ex situ Nb-Au exhibits a reduced induced superconducting gap, broadened coherence peak, and localized in-gap states, consistent with a residual NbxOy layer at the interface. Supported by complementary structural and chemical analyses, these findings demonstrate that STS directly links nanoscale superconducting properties to interface preparation, highlighting the importance of controlled in situ encapsulation for minimizing dissipation and improving quantum coherence.

Makita, Junki [MIT; Temple U.] (ORCID:000000026889↗
DOE OSTI2023

Seeing the Disturbed Forest for the Trees: Remote Sensing Is Underutilized to Quantify Critical Zone Response to Unprecedented Disturbance

Understanding the severity and extent of near surface critical zone (CZ) disturbances and their ecosystem response is a pressing concern in the face of increasing human and natural disturbances. Predicting disturbance severity and recovery in a changing climate requires comprehensive understanding of ecosystem feedbacks among vegetation and the surrounding environment, including climate, hydrology, geomorphology, and biogeochemistry. Field surveys and satellite remote sensing have limited ability to effectively capture the spatial and temporal variability of disturbance and CZ properties. Technological advances in remote sensing using new sensors and new platforms have improved observations of changes in vegetation canopy structure and productivity; however, integrating measures of forest disturbance from various sensing platforms is complex. By connecting the potential for remote sensing technologies to observe different CZ disturbance vectors, we show that lower severity disturbance and slower vegetation recovery are more difficult to quantify. Case studies in montane forests from the western United States highlight new opportunities, including evaluating post-disturbance forest recovery at multiple scales, shedding light on understory vegetation regrowth, detecting specific physiological responses, and refining ecohydrological modeling. Learning from regional CZ disturbance case studies, we propose future directions to synthesize fragmented findings with (a) new data analysis using new or existing sensors, (b) data fusion across multiple sensors and platforms, (c) increasing the value of ground-based observations, (d) disturbance modeling, and (e) synthesis to improve understanding of disturbance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Climate, Variability, and Climate Sensitivity of “Middle Atmosphere” Chemistry Configurations of the Community Earth System Model Version 2, Whole Atmosphere Community Climate Model Version 6 (CESM2(WACCM6))

Abstract Simulating whole atmosphere dynamics, chemistry, and physics is computationally expensive. It can require high vertical resolution throughout the middle and upper atmosphere, as well as a comprehensive chemistry and aerosol scheme coupled to radiation physics. An unintentional outcome of the development of one of the most sophisticated and hence computationally expensive model configurations is that it often excludes a broad community of users with limited computational resources. Here, we analyze two configurations of the Community Earth System Model Version 2, Whole Atmosphere Community Climate Model Version 6 (CESM2(WACCM6)) with simplified “middle atmosphere” chemistry at nominal 1 and 2° horizontal resolutions. Using observations, a reanalysis, and direct model comparisons, we find that these configurations generally reproduce the climate, variability, and climate sensitivity of the 1° nominal horizontal resolution configuration with comprehensive chemistry. While the background stratospheric aerosol optical depth is elevated in the middle atmosphere configurations as compared to the comprehensive chemistry configuration, it is comparable among all configurations during volcanic eruptions. For any purposes other than those needing an accurate representation of tropospheric organic chemistry and secondary organic aerosols, these simplified chemistry configurations deliver reliable simulations of the whole atmosphere that require 35% and 86% fewer computational resources at nominal 1 and 2° horizontal resolution, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Propagation of EMIC Waves From Shabansky Orbits in the Dayside Magnetosphere

We explore the characteristics of EMIC waves generated in a non-dipole, compressed magnetic field at the minimum of the magnetic field. We conducted 2D full-wave simulations using the Petra-M code, focusing on a compressed magnetic field in the outer dayside magnetosphere for a range of L values (L = 8 - 10). By comparing the simulation results with MMS observations, we aim to understand how the observed wave characteristics are affected by a shifting source region across different L-shells. Our findings indicate that the direction of the Poynting vector systematically changes depending on the local source location of the wave, which is consistent with the observations. EMIC waves propagate along the magnetic field line and reach both the northern and southern hemispheres; however, there is a notable difference in the power of EMIC waves between the two hemispheres, indicating seasonal asymmetries in their occurrence.

58 GEOSCIENCES↗
DOE OSTI2020

Intrinsic and extrinsic conduction contributions at nominally neutral domain walls in hexagonal manganites

Conductive and electrostatic atomic force microscopy (cAFM and EFM) are used to investigate the electric conduction at nominally neutral domain walls in hexagonal manganites. The EFM measurements reveal a propensity of mobile charge carriers to accumulate at the nominally neutral domain walls in ErMnO3, which is corroborated by cAFM scans showing locally enhanced direct current conductance. Our findings are explained based on the established segregation enthalpy profiles for oxygen vacancies and interstitials, providing a microscopic model for previous, seemingly disconnected observations ranging from insulating to conducting behavior. In addition, we observe variations in conductance between different nominally neutral walls that we attribute to deviations from the ideal charge-neutral structure within the bulk, leading to a superposition of extrinsic and intrinsic contributions. Our study clarifies the complex transport properties at nominally neutral domain walls in hexagonal manganites and establishes the possibility to tune their electronic response based on oxidation conditions, opening the door for domain-wall-based sensor technology.

Schultheiß, J. (ORCID:0000000173891295)↗
DOE OSTI2022

Thermal conductivity tensor of γ and ε -hexanitrohexaazaisowurtzitane as a function of pressure and temperature

Using reverse non-equilibrium molecular dynamics simulations, we have determined the dependences on temperature and pressure of the thermal conductivity tensors for the monoclinic γ and ε polymorphs of hexanitrohexaazaisowurtzitane (HNIW or CL20). In this work, a recently developed non-reactive force field [X. Bidault and S. Chaudhuri, RSC Adv. 9, 39649–39661 (2019)], designed to study polymorphism and phase transitions in CL20, is employed. The effects of temperature and pressure are investigated between 200 and 500 K and up to 0.5 GPa for γ-CL20 and 2 GPa for ε-CL20. In order to obtain the full thermal conductivity tensor, $κ_{ij}$, for the monoclinic crystals, four distinct heat propagation directions are used. We find that $κ_{ij}$ for both polymorphs is more isotropic than for other energetic molecular crystals, including α- and γ-RDX, β-HMX, and PETN, with a maximum difference of 9.8% between orientations observed at 300 K and 0 GPa for γ-CL20 and a maximum difference of 4.8% for ε-CL20. The average thermal conductivity, $\bar{κ}$, of ε-CL20 is 6.4% larger than that of γ-CL20 at 300 K and 0 GPa. Analytic linear functions of the inverse temperature and the pressure are provided, which fit the data well and can be used to predict the thermal conductivity of both polymorphs for any orientation, pressure, and temperature in and around the fitting range. Our predictions agree reasonably well with the limited available experimental data, for which the polymorph type is unknown.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural anisotropy in Sb thin films

Sb thin films have attracted wide interest due to their tunable band structure, topological phases, high electron mobility, and thermoelectric properties. We successfully grow epitaxial Sb thin films on a closely lattice-matched GaSb(001) surface by molecular beam epitaxy. We find a novel anisotropic directional dependence on their structural, morphological, and electronic properties. The origin of the anisotropic features is elucidated using first-principles density functional theory (DFT) calculations. The growth regime of crystalline and amorphous Sb thin films was determined by mapping the surface reconstruction phase diagram of the GaSb(001) surface under Sb 2 flux, with confirmation of structural characterizations. Crystalline Sb thin films show a rhombohedral crystal structure along the rhombohedral (211) surface orientation parallel to the cubic (001) surface orientation of the GaSb substrate. At this coherent interface, Sb atoms are aligned with the GaSb lattice along the [1̄10] crystallographic direction but are not aligned well along the [110] crystallographic direction, which results in anisotropic features in reflection of high-energy electron diffraction patterns, misfit dislocation formation, surface morphology, and transport properties. Our DFT calculations show that the preferential orientation of the rhombohedral Sb (211) plane may originate from the GaSb surface, where Sb atoms align with the Ga and Sb atoms on the reconstructed surface. The formation energy calculations confirm the stability of the experimentally observed structures. Our results provide optimal film growth conditions for further studies of novel properties of Bi 1-x Sb x thin films with similar lattice parameters and an identical crystal structure, as well as functional heterostructures of them with III–V semiconductor layers along the (001) surface orientation, supported by a theoretical understanding of the anisotropic film orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Identification of a carbonic anhydrase–Rubisco complex within the alpha-carboxysome

Carboxysomes are proteinaceous organelles that encapsulate key enzymes of CO 2 fixation—Rubisco and carbonic anhydrase—and are the centerpiece of the bacterial CO 2 concentrating mechanism (CCM). In the CCM, actively accumulated cytosolic bicarbonate diffuses into the carboxysome and is converted to CO 2 by carbonic anhydrase, producing a high CO 2 concentration near Rubisco and ensuring efficient carboxylation. Self-assembly of the α-carboxysome is orchestrated by the intrinsically disordered scaffolding protein, CsoS2, which interacts with both Rubisco and carboxysomal shell proteins, but it is unknown how the carbonic anhydrase, CsoSCA, is incorporated into the α-carboxysome. Here, we present the structural basis of carbonic anhydrase encapsulation into α-carboxysomes from Halothiobacillus neapolitanus . We find that CsoSCA interacts directly with Rubisco via an intrinsically disordered N-terminal domain. A 1.98 Å single-particle cryoelectron microscopy structure of Rubisco in complex with this peptide reveals that CsoSCA binding is predominantly mediated by a network of hydrogen bonds. CsoSCA's binding site overlaps with that of CsoS2, but the two proteins utilize substantially different motifs and modes of binding, revealing a plasticity of the Rubisco binding site. Our results advance the understanding of carboxysome biogenesis and highlight the importance of Rubisco, not only as an enzyme but also as a central hub for mediating assembly through protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Broadband Nonreciprocity Enabled by Strong Coupling of Magnons and Microwave Photons

Nonreciprocity of signal transmission enhances the capacity of communication channels and protects the transmission quality against possible signal instabilities, thus becoming an important component for ensuring coherent information processing. However, nonreciprocal transmission requires breaking time-reversal symmetry (TRS), which poses challenges of both practical and fundamental character that hinder progress. Here we report an alternative scheme for achieving broadband nonreciprocity using a specially engineered hybrid microwave cavity. The TRS breaking is realized via strong coherent coupling between a selected chiral mode in the microwave cavity and a single collective spin excitation (magnon) in a ferromagnetic yttrium iron garnet sphere. The nonreciprocity in transmission is observed to span nearly a 0.5-GHz frequency band, which outperforms by two orders of magnitude the previously achieved bandwidths. Our findings suggest a promising direction for robust coherent information processing in a broad range of systems in both the classical and the quantum regime.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Singlet, triplet, and pair density wave superconductivity in the doped triangular-lattice moiré system

Recent experimental progress has established the twisted bilayer transition metal dichalcogenide (TMD) as a highly tunable platform for studying many-body physics. Particularly, the homobilayer TMDs under displacement field are believed to be described by a generalized triangular-lattice Hubbard model with a spin-dependent hopping phase θ. To explore the effects of θ on the system, we perform density matrix renormalization group calculations for the relevant triangular lattice t-J model. By changing θ at small hole doping, we obtain a region of quasi-long-range superconducting order coexisting with charge and spin density wave within 0 < θ < π/3. The superconductivity is composed of a dominant spin singlet d-wave and a subdominant triplet p-wave pairing. Intriguingly, the S z = ±1 triplet pairing components feature pair-density waves. In addition, we find a region of triplet superconductivity coexisting with charge-density wave and ferromagnetism within π/3 < θ < 2π/3, which is related to the former phase at smaller θ by a combined operation of spin-flip and gauge transformation. Furthermore, our findings provide insights and directions for experimental search for exotic superconductivity in twisted TMD systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Floquet Cavity Electromagnonics

Hybrid magnonics has recently attracted intensive attention as a promising platform for coherent information processing. In spite of its rapid development, on-demand control over the interaction of magnons with other information carriers, in particular, microwave photons in electromagnonic systems, has been long missing, significantly limiting the potential broad applications of hybrid magnonics. Here, we show that, by introducing Floquet engineering into cavity electromagnonics, coherent control on the magnon-microwave photon coupling can be realized. Leveraging the periodic temporal modulation from a Floquet drive, our first-of-its-kind Floquet cavity electromagnonic system enables the manipulation of the interaction between hybridized cavity electromagnonic modes. Moreover, we have achieved a new coupling regime in such systems: the Floquet ultrastrong coupling, where the Floquet splitting is comparable with or even larger than the level spacing of the two interacting modes, beyond the conventional rotating-wave picture. As a result, our findings open up new directions for magnon-based coherent signal processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Neutrino and gamma-ray emissions from NGC 1068

IceCube has recently reported the detection of ∼1–10 TeV neutrinos from the nearby active galaxy, NGC 1068. The lack of TeV-scale emission from this source suggests that these neutrinos are generated in the dense corona that surrounds NGC 1068’s supermassive black hole. In this paper, we present a physical model for this source, including the processes of pair production, pion production, synchrotron, and inverse Compton scattering. We have also performed a new analysis of Fermi-LAT data from the direction of NGC 1068, finding that the gamma-ray emission from this source is very soft but bright at energies below ∼1 GeV . Our model can predict a gamma-ray spectrum that is consistent with Fermi-LAT observations when the magnetic field within the corona of this active galactic nucleus (AGN) is quite high, namely 𝐵 ≳6 kG . To explain the observed neutrino emission, this source must accelerate protons with a total power that is comparable to its intrinsic x-ray luminosity. In this context, we consider two additional nearby active galaxies, NGC 4151 and NGC 3079, which have been identified as promising targets for IceCube.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Non-universal SUSY models, $g_\mu -2$, $m_H$ and dark matter

We study the anomalous magnetic moment of the muon, g μ – 2 ≡ 2a μ , in the context of supersymmetric models beyond the CMSSM, where the unification of either the gaugino masses M 1,2,3 or sfermion and Higgs masses is relaxed, taking into account the measured mass of the Higgs boson, m H , the cosmological dark matter density and the direct detection rate. We find that the model with non-unified gaugino masses can make a contribution Δa μ ~ 20 x 10 –10 to the anomalous magnetic moment of the muon, for example if M 1,2 ~ 600 GeV and M 3 ~ 8 TeV. The model with non-universal sfermion and Higgs masses can provide even larger Δa μ ~ 24 x 10 –10 if the sfermion masses for the first and the second generations are ~400 GeV and that of the third is ~8 TeV. We discuss the prospects for collider searches for supersymmetric particles in specific benchmark scenarios illustrating these possibilities, focusing in particular on the prospects for detecting the lighter smuon and the lightest neutralino.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Utah FORGE: Documentation on Discrete Fracture Network and Fracture Propagation Modelling

This dataset includes reports and a slide presentation on discrete fracture network (DFN) generation and hydraulic fracture modeling at the Utah FORGE site. It details the characterization of natural fractures using well log and core data, as well as stochastic modeling techniques. The reports describe simulations of hydraulic fracture propagation, fluid-mechanical interactions, and induced microseismicity. The dataset also includes history-matching of net pressure and analyses of fracture growth in naturally fractured geothermal reservoirs. The slides summarize key findings and future research directions.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Sequencing and Analysis of the Sex Determination Region of Populus trichocarpa

The ages and sizes of a sex-determination region (SDR) are difficult to determine in non-model species. Due to the lack of recombination and enrichment of repetitive elements in SDRs, the quality of assembly with short sequencing reads is universally low. Unique features present in the SDRs help provide clues about how SDRs are established and how they evolve in the absence of recombination. Several Populus species have been reported with a male heterogametic configuration of sex (XX/XY system) mapped on chromosome 19, but the exact location of the SDR has been inconsistent among species, and thus far, none of these SDRs has been fully assembled in a genomic context. Here we identify the Y-SDR from a Y-linked contig directly from a long-read PacBio assembly of a Populus trichocarpa male individual. We also identified homologous gene sequences in the SDR of P. trichocarpa and the SDR of the W chromosome in Salix purpurea. We show that inverted repeats (IRs) found in the Y-SDR and the W-SDR are lineage-specific. We hypothesize that, although the two IRs are derived from the same orthologous gene within each species, they likely have independent evolutionary histories. Furthermore, the truncated inverted repeats in P. trichocarpa may code for small RNAs that target the homologous gene for RNA-directed DNA methylation. These findings support the hypothesis that diverse sex-determining systems may be achieved through similar evolutionary pathways, thereby providing a possible mechanism to explain the lability of sex-determination systems in plants in general.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Electron Heating in the Transrelativistic Perpendicular Shocks of Tilted Accretion Flows

Abstract General relativistic magnetohydrodynamic (GRMHD) simulations of black hole tilted disks—where the angular momentum of the accretion flow at large distances is misaligned with respect to the black hole spin—commonly display standing shocks within a few to tens of gravitational radii from the black hole. In GRMHD simulations of geometrically thick, optically thin accretion flows, applicable to low-luminosity sources like Sgr A* and M87*, the shocks have transrelativistic speed, moderate plasma beta (the ratio of ion thermal pressure to magnetic pressure is β pi1 ∼ 1–8), and low sonic Mach number (the ratio of shock speed to sound speed is M s ∼ 1–6). We study such shocks with 2D particle-in-cell simulations, and we quantify the efficiency and mechanisms of electron heating for the special case of preshock magnetic fields perpendicular to the shock direction of propagation. We find that the postshock electron temperature T e2 exceeds the adiabatic expectation T e2,ad by an amount T e 2 / T e 2 , ad − 1 ≃ 0.0016 M s 3.6 , nearly independent of the plasma beta and of the preshock electron-to-ion temperature ratio T e1 / T i1 , which we vary from 0.1 to unity. We investigate the heating physics for M s ∼ 5–6 and find that electron superadiabatic heating is governed by magnetic pumping at T e1 / T i1 = 1, whereas heating by B -parallel electric fields (i.e., parallel to the local magnetic field) dominates at T e1 / T i1 = 0.1. Our results provide physically motivated subgrid prescriptions for electron heating at the collisionless shocks seen in GRMHD simulations of black hole accretion flows.

Astronomy & Astrophysics↗