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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity

Immune checkpoint blockade is effective for some patients with cancer, but most are refractory to current immunotherapies and new approaches are needed to overcome resistance. The protein tyrosine phosphatases PTPN2 and PTPN1 are central regulators of inflammation, and their genetic deletion in either tumour cells or immune cells promotes anti-tumour immunity. However, phosphatases are challenging drug targets; in particular, the active site has been considered undruggable. Here we present the discovery and characterization of ABBV-CLS-484 (AC484), a first-in-class, orally bioavailable, potent PTPN2 and PTPN1 active-site inhibitor. AC484 treatment in vitro amplifies the response to interferon and promotes the activation and function of several immune cell subsets. In mouse models of cancer resistant to PD-1 blockade, AC484 monotherapy generates potent anti-tumour immunity. We show that AC484 inflames the tumour microenvironment and promotes natural killer cell and CD8 + T cell function by enhancing JAK–STAT signalling and reducing T cell dysfunction. Inhibitors of PTPN2 and PTPN1 offer a promising new strategy for cancer immunotherapy and are currently being evaluated in patients with advanced solid tumours (ClinicalTrials.gov identifier NCT04777994). More broadly, our study shows that small-molecule inhibitors of key intracellular immune regulators can achieve efficacy comparable to or exceeding that of antibody-based immune checkpoint blockade in preclinical models. Finally, to our knowledge, AC484 represents the first active-site phosphatase inhibitor to enter clinical evaluation for cancer immunotherapy and may pave the way for additional therapeutics that target this important class of enzymes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Structure of human Frizzled5 by fiducial-assisted cryo-EM supports a heterodimeric mechanism of canonical Wnt signaling

Frizzleds (Fzd) are the primary receptors for Wnt morphogens, which are essential regulators of stem cell biology, yet the structural basis of Wnt signaling through Fzd remains poorly understood. Here we report the structure of an unliganded human Fzd5 determined by single-particle cryo-EM at 3.7 Å resolution, with the aid of an antibody chaperone acting as a fiducial marker. We also analyzed the topology of low-resolution XWnt8/Fzd5 complex particles, which revealed extreme flexibility between the Wnt/Fzd-CRD and the Fzd-TM regions. Analysis of Wnt/β-catenin signaling in response to Wnt3a versus a ‘surrogate agonist’ that cross-links Fzd to LRP6, revealed identical structure-activity relationships. Thus, canonical Wnt/β-catenin signaling appears to be principally reliant on ligand-induced Fzd/LRP6 heterodimerization, versus the allosteric mechanisms seen in structurally analogous class A G protein-coupled receptors, and Smoothened. These findings deepen our mechanistic understanding of Wnt signal transduction, and have implications for harnessing Wnt agonism in regenerative medicine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Structure and Interactions of HIV-1 gp41 CHR-NHR Reverse Hairpin Constructs Reveal Molecular Determinants of Antiviral Activity

Engineered reverse hairpin constructs containing a partial C-heptad repeat (CHR) sequence followed by a short loop and full-length N-heptad repeat (NHR) were previously shown to form trimers in solution and to be nanomolar inhibitors of HIV-1 Env mediated fusion. Their target is the in situ gp41 fusion intermediate, and they have similar potency to other previously reported NHR trimers. However, their design implies that the NHR is partially covered by CHR, which would be expected to limit potency. An exposed hydrophobic pocket in the folded structure may be sufficient to confer the observed potency, or they may exist in a partially unfolded state exposing full length NHR. Here, in this study, we examined their structure by crystallography, CD and fluorescence, establishing that the proteins are folded hairpins both in crystal form and in solution. We examined unfolding in the milieu of the fusion reaction by conducting experiments in the presence of a membrane mimetic solvent and by engineering a disulfide bond into the structure to prevent partial unfolding. We further examined the role of the hydrophobic pocket, using a hairpin-small molecule adduct that occluded the pocket, as confirmed by X-ray footprinting. The results demonstrated that the NHR region nominally covered by CHR in the engineered constructs and the hydrophobic pocket region that is exposed by design were both essential for nanomolar potency and that interaction with membrane is likely to play a role in promoting the required inhibitor structure. The design concepts can be applied to other Class 1 viral fusion proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Centrality dependence of J /ψ and ψ (2S) production and nuclear modification in p-Pb collisions at \( \sqrt{s_{\mathrm{NN}}} \) = 8 . 16 TeV

The inclusive production of the J/ ψ and ψ (2S) charmonium states is studied as a function of centrality in p-Pb collisions at a centre-of-mass energy per nucleon pair \( \sqrt{s_{\mathrm{NN}}} \) = 8 . 16 TeV at the LHC. The measurement is performed in the dimuon decay channel with the ALICE apparatus in the centre-of-mass rapidity intervals – 4 . 46 < y cms < – 2 . 96 (Pb-going direction) and 2 . 03 < y cms < 3 . 53 (p-going direction), down to zero transverse momentum ( p T ). The J/ ψ and ψ (2S) production cross sections are evaluated as a function of the collision centrality, estimated through the energy deposited in the zero degree calorimeter located in the Pb-going direction. The p T -differential J/ ψ production cross section is measured at backward and forward rapidity for several centrality classes, together with the corresponding average \( \left\langle {p}_{\mathrm{T}}\right\rangle \) and \( \left\langle {p}_{\mathrm{T}}^2\right\rangle \) values. The nuclear effects affecting the production of both charmonium states are studied using the nuclear modification factor. In the p-going direction, a suppression of the production of both charmonium states is observed, which seems to increase from peripheral to central collisions. In the Pb-going direction, however, the centrality dependence is different for the two states: the nuclear modification factor of the J/ ψ increases from below unity in peripheral collisions to above unity in central collisions, while for the ψ (2S) it stays below or consistent with unity for all centralities with no significant centrality dependence. The results are compared with measurements in p-Pb collisions at \( \sqrt{s_{\mathrm{NN}}} \) = 5 . 02 TeV and no significant dependence on the energy of the collision is observed. Finally, the results are compared with theoretical models implementing various nuclear matter effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

The massive amount of wasted heat energy from industry has pushed the development of thermoelectric (TE) materials that directly convert heat into electricity to a new level of concern. Recently, multicomponent alloys such as GeTe-based and PbSe-based high-entropy (HE) chalcogenides have attracted a great deal of attention due to their potential application as TE materials. The nature of the interatomic bonding, lattice distortion (LD), and the electronic structure in this class of materials is not fully understood. Herein, we report a comprehensive computational investigation of nine GeTe-based HE alloys with eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) with large supercells of 1080 atoms each; seven PbSe-based HE solid solutions: Pb0.99−ySb0.012SnySe1−2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, with y = 0) with supercells of 1000 atoms each; and five Pb0.99−ySb0.012SnySe1−2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 with x = 0.25) solid solutions with supercells of 1000 atoms each. All these HE models are theoretically investigated for the first time. The electronic structure, interatomic bonding, charge transfer, and lattice distortion (LD) are investigated by first-principles calculations based on density functional theory. Multicomponent HE alloys can cause a significant LD, which affects their mechanical, thermal, and TE properties. The calculations for the GeTe-based HE chalcogenides showed that they are semiconductors with a narrow bandgap, except for m8, which has a semi-metallic characteristic, and this makes them good candidates for TE applications. For most of these models, the Fermi level shifts upward and locates deeply in the conduction bands, resulting in the enhancement of the electrical conductivity (σ). The bonding properties showed that most bonds in m5 are more dispersed, indicating highest LD and lower lattice thermal conductivity. For PbSe-based HE solid solutions, the LD calculations showed that the models Pb0.99Sb0.012Se0.5Te0.25S0.25 and Pb0.89Sb0.012Sn0.1Se0.5Te0.25S0.25 have the higher LD, and thus a lower lattice thermal conductivity. Such investigations are in high demand since it enables us to design new HE chalcogenides for TE applications. We use the novel concept of total bond order density as a single quantum mechanical metric to characterize the internal cohesion of these HE alloys and correlate with calculated properties, especially the mechanical properties. This work provides a solid database for HE chalcogenides and a road map for many potential applications. Moreover, the computational procedure we developed can be used to design new HE chalcogenides for specific TE applications.

Physics↗
DOE OSTI2023

Measurement of beauty-strange meson production in Pb–Pb collisions at s NN = 5.02 TeV via non-prompt D s + mesons

The production yields of non-prompt ${D}^{+}_{s}$ mesons, namely ${D}^{+}_{s}$ mesons from beauty-hadron decays, were measured for the first time as a function of the transverse momentum ($p_T$) at midrapidity (|$y$| < 0.5) in central and semi-central Pb–Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s{NN}}$ = 5.02 TeV with the ALICE experiment at the LHC. The ${D}^{+}_{s}$ mesons and their charge conjugates were reconstructed from the hadronic decay channel ${D}^{+}_{s}$ → $φπ^+$, with $φ$ → K - K + , in the 4 < $p_T$ < 36 GeV/c and 2 < $p_T$ < 24 GeV/ $c$ intervals for the 0–10% and 30–50% centrality classes, respectively. The measured yields of non-prompt ${D}^{+}_{s}$ mesons are compared to those of prompt ${D}^{+}_{s}$ and non-prompt $D^0$ mesons by calculating the ratios of the production yields in Pb–Pb collisions and the nuclear modification factor $R_{AA}$. The ratio between the $R_{AA}$ of non-prompt ${D}^{+}_{s}$ prompt ${D}^{+}_{s}$ mesons, and that between the $R_{AA}$ of non-prompt ${D}^{+}_{s}$ and non-prompt $D^0$ mesons in central Pb–Pb collisions are found to be on average higher than unity in the 4 < $p_T$ < 12 GeV/ $c$ interval with a statistical significance of about 1.6σ and 1.7σ, respectively. The measured $R_{AA}$ ratios are compared with the predictions of theoretical models of heavy-quark transport in a hydrodynamically expanding QGP that incorporate hadronisation via quark recombination.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

CROCUS 3-D wind data from Argonne Deployable Mast during Urban Canyon IOP July 2024

During the Community Research on Climate and Urban Science (CROCUS) Urban Integrated Field Laboratory (UIFL) project, led by Argonne National Laboratory, this dataset was collected by METEK uSonic-3 Class A MP sonic anemometer at 10 meter height of the Argonne Deployable Mast (ADM) from July 26 to July 28, 2024, .As part of the CROCUS 2024 Urban Canyon Intensive Observation Period (IOP), 3-D sonic anemometer on the ADM was set up to provide continuous measurements of wind and temperature in Chicago during July 2024. These measurements cover winds in X-, Y- and Z- direction and sonic temperature at 30-Hz resolution. The data are formatted as NetCDF (.nc) files, making them easily accessible using common software such as MATLAB, R, and Python.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Fundamental Economic Assessment of Recovering Rare Earth Elements and Critical Minerals from Acid Mine Drainage Using a Network Sourcing Strategy

In recent years, acid mine drainage (AMD) has emerged as a promising unconventional source of rare earth elements (REEs) and other critical minerals (CMs) such as cobalt and manganese. In this regard, AMD provides a natural heap leaching effect that extracts and concentrates REE/CM from the host strata creating a partially enriched feedstock suitable for downstream extraction, separation, and recovery. While several prior studies have described processes and approaches for the valorization of AMD, very few have described the supply chain and infrastructure requirements as well as the associated economic assessment. To that end, this paper provides a fundamental economic assessment of REE/CM recovery from AMD using a network sourcing strategy in addition to a robust, flexible feedstock separations and refining facility. The methodology of this paper follows that of a typical techno-economic analysis with capital and operating costs estimated using AACE Class IV (FEL-2) guidelines. To demonstrate the range of possible outcomes, four pricing scenarios were modeled including contemporary prices (September, 2021) as well as the minimum and maximum prices over the last decade. In addition, five production scenarios were considered reflecting variations in the product suite, ranging from full elemental separation to magnet REE and CM production only (i.e., Pr, Nd, Tb, Dy, Y, Sc, Co, and Mn). The results of this analysis show that, with the exception of the minimum price scenario, all operational configurations have positive economic indicators with rates of return varying from 25% to 32% for the contemporary price scenario. The optimal configuration was determined to be production of Co, Mn, and all REEs except for mischmetal, which is not recovered. Sensitivity analysis and Monte Carlo simulation show that capital cost and HCl consumption are the two major factors influencing rate of return, thus indicating opportunities for future technology development and cost optimization. Implications of the study and a cooperative profit-sharing model for sourcing are also described.

42 ENGINEERING↗
DOE OSTI2023

Improved noise performance from the next-generation buried-channel p-MOSFET SiSeROs

The Single electron Sensitive Read Out (SiSeRO) is a novel on-chip charge detector output stage for charge-coupled device (CCD) image sensors. Developed at MIT Lincoln Laboratory, this technology uses a p-MOSFET transistor with a depleted internal gate beneath the transistor channel. The transistor source-drain current is modulated by the transfer of charge into the internal gate. At Stanford, we have developed a readout module based on the drain current of the on-chip transistor to characterize the device. In our earlier work, we characterized a number of first prototype SiSeROs with the MOSFET transistor channels at the surface layer. An equivalent noise charge (ENC) of around 15 electrons root mean square (RMS) was obtained. In this work, we examine the first buried-channel SiSeRO. Here we have achieved substantially improved noise performance of around 4.5 electrons root mean square (RMS) and a full width half maximum (FWHM) energy resolution of 132 eV at 5.9 keV, for a readout speed of 625 kpixel/s. We also discuss how digital filtering techniques can be used to further improve the SiSeRO noise performance. Additional measurements and device simulations will be essential to further mature the SiSeRO technology. This new device class presents an exciting new technology for the next-generation astronomical X-ray telescopes requiring fast, low-noise, radiation-hard megapixel imagers with moderate spectroscopic resolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

High-Entropy Oxides in the Mullite-Type Structure

High-entropy materials (HEMs) represent a new class of solid solutions containing at least five different elements. Their compositional diversity makes them promising as platforms for the development of functional materials. We synthesized new HEMs in a mullite-type structure and present five compounds, i.e., Bi 2 (Al 0.25 Ga 0.25 Fe 0.25 Mn 0.25 ) 4 O 9 and A 2 Mn 4 O 10 with variations of A = Nd, Sm, Y, Er, Eu, Ce, and Bi, demonstrating the vast accessible composition space. By combining scattering, microscopy, and spectroscopy techniques, we show that our materials are mixed solid solutions. Remarkably, when following their crystallization in situ using X-ray diffraction and X-ray absorption spectroscopy, we find that the HEMs form through a metastable amorphous phase without the formation of any crystalline intermediates. We expect that our synthesis is excellently suited to synthesizing diverse HEMs and therefore will have a significant impact on their future exploration.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spectrally sharp magnetic excitations above the critical temperature in a frustrated Weyl semimetal

The rare-earth α-pyrochlore iridates are a prospective class of conducting frustrated magnets where electronic correlations, large spin-orbit coupling, and geometrical frustration interplay, leading to a rich set of magnetic and electronic phases. Despite their intriguing properties, the magnetic order and excitations in this fundamental class of topological quantum materials remain poorly understood due to challenges in growing large single crystals and insufficient microscopic information on their temperature-dependent phases. Here, by combining state-of-the-art thin-film synthesis, resonant elastic and inelastic X-ray scattering, spin wave analysis, and dynamical spin susceptibility calculations, we unequivocally reveal the presence of spectrally sharp, gapped magnetic excitations in Y 2 Ir 2 O 7 that surprisingly persist well above the Néel transition temperature, signaling the presence of a quasi-universal regime connected to fluctuations on frustrated lattices. This finding implies the existence of a highly unusual cooperative paramagnetic (CP) phase above the ordering temperature and offers an explanation for the puzzling high-temperature magnetic behavior observed across the family of metallic pyrochlore crystals. Understanding such magnetic excitations at technologically relevant temperatures opens up possibilities for novel topological spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamic evidence for a two-component superconducting order parameter in Sr 2 RuO 4

Sr 2 RuO 4 has stood as the leading candidate for a spin-triplet superconductor for 26 years. However, recent NMR experiments have cast doubt on this candidacy and it is difficult to find a theory of superconductivity that is consistent with all experiments. Here, the order parameter symmetry for this material therefore remains an open question. Symmetry-based experiments are needed that can rule out broad classes of possible superconducting order parameters. Here, we use resonant ultrasound spectroscopy to measure the entire symmetry-resolved elastic tensor of Sr 2 RuO 4 through the superconducting transition. We observe a thermodynamic discontinuity in the shear elastic modulus c 66 , which implies that the superconducting order parameter has two components. A two-component p-wave order parameter, such as p x + ip y , naturally satisfies this requirement. As this order parameter appears to have been precluded by recent NMR experiments, we suggest that two other two-component order parameters, namely {d xz ,d yz } and {d x 2 –y 2 ,g xy (x 2 –y 2 ) }, are now the prime candidates for the order parameter of Sr 2 RuO 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

A search for ultrahigh-energy neutrinos associated with astrophysical sources using the third flight of ANITA

The ANtarctic Impulsive Transient Antenna (ANITA) long-duration balloon experiment is sensitive to interactions of ultrahigh-energy (E>10 18 eV) neutrinos in the Antarctic ice sheet. The third flight of ANITA, lasting 22 days, began in December 2014. We develop a methodology to search for energetic neutrinos spatially and temporally coincident with potential source classes in ANITA data. This methodology is applied to several source classes: the potential IceCube-identified neutrino sources TXS 0506+056 and NGC 1068, flaring high-energy blazars reported by the Fermi All-Sky Variability Analysis, gamma-ray bursts, and supernovae. Among searches within the five source classes, one candidate was identified as associated with SN 2015D, although not at a statistically significant level. Finally, we proceed to place upper limits on the source classes. We further comment on potential application of this methodology to more sensitive future instruments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Twin Boundaries Contribute to The First Cycle Irreversibility of LiNiO 2

Abstract LiNiO 2 remains a target for layered oxide Li‐ion cathode development as it can theoretically deliver the highest energy density of this materials class. In practice, LiNiO 2 suffers from poor capacity retention due to electrochemically‐induced structural changes. While the impact of Ni off‐stoichiometry on the electrochemical performance has been extensively studied, that of planar defects present in the as‐synthesized cathode is not well understood. Advanced ex situ and operando structure probes are used to identify and quantify point and planar defects present in as‐synthesized Li 1‐y Ni 1+y O 2 cathodes and monitor their evolution during the first cycle. Specifically, a 7 Li nuclear magnetic resonance (NMR) signature characteristic of Li environments near twin boundaries is identified; an assignment supported by first‐principles calculations and scanning transmission electron microscopy (STEM) images of twin boundary defects. The NMR results suggest that the concentration of twin boundaries depends on the amount of Ni excess. Moreover, operando magnetometry and ex situ synchrotron X‐ray diffraction and NMR demonstrate that these planar defects impede Li reinsertion into the bulk cathode at reasonable discharge rates and contribute to the first cycle irreversible capacity. These findings provide new design rules for Li 1‐y Ni 1+y O 2 cathodes, whereby a reduced concentration of twin boundaries in the pristine material leads to reduced kinetic limitations and improved cathode utilization.

Nguyen, H.↗
DOE OSTI2022

Spin liquid state in a rare-earth hyperkagome lattice

We report quantum fluctuations enhanced by frustration and subtle interplay between competing degrees of freedom offer an ideal ground to realize novel states with fractional quantum numbers in quantum materials that defy standard theoretical paradigms. Quantum spin liquid (QSL) is a highly entangled state wherein frustration-induced strong quantum fluctuations preclude symmetry-breaking phase transitions down to zero temperature without any order parameter. Experimental realizations of QSL in quantum materials with spin dimensionality greater than one is very rare. Here, we present our thermodynamic, nuclear magnetic resonance, muon spin relaxation, and inelastic neutron scattering studies of a rare-earth hyperkagome compound Li 3 Yb 3 Te 2 O 12 in which Yb 3+ ions constitute a three-dimensional spin lattice without any detectable disorder. Our comprehensive experiments evince neither signature of magnetic ordering nor spin freezing down to 38 mK that suggest the realization of dynamic liquid-like ground state in this antiferromagnet. The ground state of this material is interpreted by a low energy J eff = 1/2 degrees of freedom with short-range spin correlations. The present results demonstrate a viable basis to explore spin-orbit driven enigmatic correlated quantum states in a class of rare-earth-based three-dimensional frustrated magnets that may open avenues in theoretical and experimental search for spin liquids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Progress in the development of the community Particle Accelerator Lattice Standard (PALS)

The Particle Accelerator Lattice Standard (PALS) is a community effort to create an open standard to promote lattice information exchange for particle accelerators. PALS development is a community-wide international effort involving accelerator physicists from multiple institutions. While it started as a lattice standard for beam dynamics simulations, it is now being extended to support other particle accelerator activities, in particular accelerator operation. With new accelerators that are becoming more complex, larger collaborations and the increasing imprint of artificial intelligence in all accelerator activities (from design to operation to workforce development), the imperative for a common, standardized accelerator ontology has been transitioning from “nice-to-have” to “must-have”. We will present the status of the project, its relations to other projects, including to two of the particle accelerator projects of the newly announced US DOE Genesis Mission: the Multi-Office Accelerator Team (MOAT) project and the Nuclear physics AI-Ready Accelerator Data (NARAD) project.

Brynes, A. [Science and Technology Facilities Coun↗