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At least 253 records · Page 14

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Strong correlations and orbital texture in single-layer 1T-TaSe2

© 2020, The Author(s), under exclusive licence to Springer Nature Limited. Strong electron correlation can induce Mott insulating behaviour and produce intriguing states of matter such as unconventional superconductivity and quantum spin liquids. Recent advances in van der Waals material synthesis enable the exploration of Mott systems in the two-dimensional limit. Here we report characterization of the local electronic properties of single- and few-layer 1T-TaSe2 via spatial- and momentum-resolved spectroscopy involving scanning tunnelling microscopy and angle-resolved photoemission. Our results indicate that electron correlation induces a robust Mott insulator state in single-layer 1T-TaSe2 that is accompanied by unusual orbital texture. Interlayer coupling weakens the insulating phase, as shown by reduction of the energy gap and quenching of the correlation-driven orbital texture in bilayer and trilayer 1T-TaSe2. This establishes single-layer 1T-TaSe2 as a useful platform for investigating strong correlation physics in two dimensions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Criegee intermediates: production, detection and reactivity

In the context of tropospheric chemistry, Criegee intermediates denote carbonyl oxides with biradical/zwitterionic character (R 1 R 2 COO) that form during the ozonolysis of alkenes. First discovered almost 70 years ago, stabilised versions of Criegee intermediates formed via collisional removal of excess energy have interesting kinetic and mechanistic properties. The direct production and detection of these intermediates were not reported in the literature until 2008. However, recent advances in their generation through the ultraviolet irradiation of the corresponding diiodoalkanes in excess O 2 and detection by various spectroscopic techniques (photoionisation, ultraviolet, infrared, microwave and mass spectrometry) have shown that these species can react rapidly with closed-shell molecules, in many cases at or exceeding the classical gas-kinetic limit, via multiple reaction pathways. These reactions can be complex, and laboratory measurements of products and the temperature and pressure dependence of the reaction kinetics have also revealed unusual behaviour. The possible role of these intermediates in atmospheric chemistry is significant, altering models of the oxidising capacity of the Earth's atmosphere and the rate of generation of secondary organic aerosol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

DESI DR2 Galaxy luminosity functions

We present galaxy luminosity functions (LFs) for the Dark Energy Spectroscopic Instrument (DESI) DR2 Bright Galaxy Survey (BGS) in the g, r, z, and $w1$ bands over $0.002\lt z\lt 0.6$. Our analysis uses updated k-corrections and evolutionary corrections, including new polynomial kcorrection fits derived from BGS Year 1 data that supersede earlier GAMA-based prescriptions. Exploiting the statistical power of DESI, we measure LFs to very faint magnitudes, reaching $^{0.1}M_r-5\log h\sim -10$. Independent measurements from the North and South survey regions show excellent agreement around the LF knee, but the very small statistical uncertainties reveal that simple analytic forms fail to capture the full LF shape. The bright end departs from a pure exponential decline, while the faint end exhibits complex, non-powerlaw behaviour, including a pronounced upturn at $^{0.1}M_r-5\log h\gtrsim -15$, which is stronger for red galaxies than for blue. We show that our LFs are largely complete for galaxies with surface brightness $\mu _{50}\lt 25$, and that an apparent steepening fainter than $-13$ is driven primarily by local overdensity and fragmentation of large galaxies. A systematic North–South offset at the brightest magnitudes is traced to red galaxies and may reflect shallower North photometry underestimating extended earlytype profiles, although this remains inconclusive. We therefore also provide LFs based on model Petrosian magnitudes. Redshift splitting reveals small but significant residuals, indicating limitations of a simple global evolutionary model. Using the redshift limits of J. Loveday et al. (2012), we find excellent agreement with GAMA, with substantially reduced statistical errors. These measurements provide a precise reference for studies of environmental and population-dependent LFs and for testing galaxy formation models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Visual Systems Mapping to Define and Compare Woody Biomass LCAs for Sustainable Systems

The challenge addressed in this research centres on the need to choose between several biomass sources and energy production processes, while supporting rural economies and resilience of forest systems. A key barrier to effective decision-making for strategies using biomass is the lack of standardized and transparent life cycle assessment (LCA) baselines. These baselines are critical for assessing the impacts of biomass strategies but often vary due to regional factors and chosen simplifying assumptions of the LCAs. However, omitting key variables can mean the LCA omits key feedback and balancing loops relevant to fully assessing impacts of the change or test scenario. To address these complexities, this project employs a systems engineering approach: visual systems mapping. This technique is used to define the boundaries and dynamic behaviours of LCA baselines, enhancing transparency. By examining five literature sources and their documented baseline scenarios, the systems mapping case-studies demonstrates an approach to documenting and archiving these baselines. Recommendations are that visual systems mapping should be used to document key assumptions, such as baselines, of LCAs. Further, where possible open data repositories should hold key information about LCA baselines and reproducible workflows (e.g., using open-source tools) should be used to improve transparency and comparability in LCAs. Given the consensus within the broader scientific community on the importance of replicable data practices, this research reinforces the need for standardized frameworks and systems engineering tools in LCAs. This research demonstrates a pathway to more transparent, standardized, and comparable LCAs, that may bolster decisions for biomass systems.

Davis, Maggie [ORNL] (ORCID:0000000181319328)↗

DOE OSTI2021

Effect of Li metal addition on corrosion control of Hastelloy N and stainless steel 316H in molten LiF-NaF-KF

Molten fluoride salts are used in various energy harvesting applications such as solar collectors and molten salt nuclear reactors (MSRs). Thermodynamically driven selective dissolution of alloying elements due to impurities present within the fluoride salts have been identified to be the main corrosion mechanism for structural alloys in molten fluoride salts. Impurities in these salts, during salt preparation as well as during operation, can be difficult to control. One way to prevent the selective dissolution of active alloying elements is to make the molten salt reducing by either purifying it to remove impurities or to add some reactive metal that will react with the impurities and make the salt reducing. Here this study is focused on the corrosion behaviour of Hastelloy N and 316H stainless steel in molten LiF-NaF-KF eutectic mixture (FLiNaK) at 700°C and how this behaviour changes with the addition of Li metal as a reducing impurity. Our results indicate that the active metal addition like Li can be very effective in controlling the redox behaviour of salt, which in-turn can mitigate corrosion. Even the addition of small quantities of Li metal can mitigate the selective dissolution of active alloying elements for the tested structural materials in FLiNaK. Our results also suggest that the presence of excess amounts of Li, above the minimum concentration required to react with the impurities in FLiNaK, does not have any detrimental effect in terms of formation of new intermetallic phases at the surface of the selected alloys under tested conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Enhancing the connection between computation and experiments in electrocatalysis

Combining computational and experimental methods is a powerful approach to understand the variables that govern catalyst performance and ultimately design improved materials. However, the effectiveness of this approach rests on the strength of the relationships between calculated parameters and experimental measurements. These relationships are complicated by the intricacy and dynamic behaviour of catalytic active sites, and by the non-trivial relationship between calculated reaction energetics and observed rates. In this Perspective, we highlight opportunities to enhance the connection between computation and experiment in electrocatalysis. These include measuring the intrinsic kinetic behaviour of catalysts, creating precise models for the active site and its environment, and forming clear relationships between calculated reaction energetics and observed rates. As experimental and computational methods continue to become more powerful, clear connections between the two will maximize their utility to guide the design of efficient and selective electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The Hi-GAL compact source catalogue – II. The 360° catalogue of clump physical properties

ABSTRACT We present the 360° catalogue of physical properties of Hi-GAL compact sources, detected between 70 and 500 $\mu$m. This release not only completes the analogous catalogue previously produced by the Hi-GAL collaboration for −71° ≲ ℓ ≲ 67°, but also meaningfully improves it because of a new set of heliocentric distances, 120 808 in total. About a third of the 150 223 entries are located in the newly added portion of the Galactic plane. A first classification based on detection at 70 $\mu$m as a signature of ongoing star-forming activity distinguishes between protostellar sources (23 per cent of the total) and starless sources, with the latter further classified as gravitationally bound (pre-stellar) or unbound. The integral of the spectral energy distribution, including ancillary photometry from λ = 21 to 1100 $\mu$m, gives the source luminosity and other bolometric quantities, while a modified blackbody fitted to data for $\lambda \ge 160~\mu$m yields mass and temperature. All tabulated clump properties are then derived using photometry and heliocentric distance, where possible. Statistics of these quantities are discussed with respect to both source Galactic location and evolutionary stage. No strong differences in the distributions of evolutionary indicators are found between the inner and outer Galaxy. However, masses and densities in the inner Galaxy are on average significantly larger, resulting in a higher number of clumps that are candidates to host massive star formation. Median behaviour of distance-independent parameters tracing source evolutionary status is examined as a function of the Galactocentric radius, showing no clear evidence of correlation with spiral arm positions.

Elia, Davide↗

NASA NTRS2019

A Year in the Life of GW 170817: The Rise and Fall of a Structured Jet from a Binary Neutron Star Merger

We present the results of our year-long afterglow monitoring of GW 170817, the first binary neutron star merger detected by Advanced Laser Interferometer Gravitational-Wave Observatory (LIGO) and Advanced Virgo. New observations with the Australian Telescope Compact Array and the Chandra X-ray Telescope were used to constrain its late-time behaviour. The broad-band emission, from radio to X-rays, is well-described by a simple power-law spectrum with index β ∼ 0.585 at all epochs. After an initial shallow rise ∝t0.9, the afterglow displayed a smooth turnover, reaching a peak X-ray luminosity of LX ≈ 5 × 1039 erg s−1 at 160 d, and has now entered a phase of rapid decline, approximately ∝t−2. The latest temporal trend challenges most models of choked jet/cocoon systems, and is instead consistent with the emergence of a relativistic structured jet seen at an angle of ≈22◦ from its axis. Within such model, the properties of the explosion (such as its blast wave energy EK ≈ 2 × 1050 erg, jet width θc ≈ 4◦, and ambient density n ≈ 3 × 10−3 cm−3) fit well within the range of properties of cosmological short gamma-ray bursts.

Acceleration of particles↗

DOE OSTI2024

On interpretation of fluctuations of conserved charges at high T

Abstract Fluctuations of conserved charges calculated on the lattice which can be measured experimentally, are well reproduced by a hadron resonanse gas model at temperatures below$$T_{ch} \sim 155$$ T ch ∼ 155 MeV and radically deviate from the hadron resonance gas predictions above the chiral restoration crossover. This behaviour is typically interpreted as an indication of deconfinement in the quark-gluon plasma regime. We present an argument that this interpretation may be too simple. The argument is based on the scaling of quantities with the number of colors: demonstration of deconfinement and QGP requires observable that is sensitive to$$\sim N_c^2$$ ∼ N c 2 gluons while the conserved charges are sensitive only to quarks and above$$T_{ch}$$ T ch scale as$$N_c^1$$ N c 1 . The latter scaling is consistent with the existence of an intermediate regime characterized by restored chiral symmetry and by approximate chiral spin symmetry which is a symmetry of confining interaction. In this regime the energy density, pressure and entropy density scale as$$N_c^1$$ N c 1 . In the large$$N_c$$ N c limit this regime might become a distinct phase separated from the hadron gas and from QGP by phase transitions. A natural observable that associates with deconfinement and is directly sensitive to deconfined$$N_c^2-1$$ N c 2 - 1 gluons is the Polyakov loop; in the$$N_c=3$$ N c = 3 world it remains very close to 0 at temperatures well above chiral crossover, reaches the value$$\sim 0.5$$ ∼ 0.5 around$$\sim 3T_{ch}$$ ∼ 3 T ch and the value close to 1 at temperatures$$\sim 1$$ ∼ 1 GeV.

Physics↗

NASA NTRS2009

Impact of Land Surface Heterogeneity on Mesoscale Atmospheric Dispersion

Prior numerical modelling studies show that atmospheric dispersion is sensitive to surface heterogeneities, but past studies do not consider the impact of a realistic distribution of surface heterogeneities on mesoscale atmospheric dispersion. While these focussed on dispersion in the convective boundary layer, the present work also considers dispersion in the nocturnal boundary layer and above. Using a Lagrangian particle dispersion model (LPDM) coupled to the Eulerian Regional Atmospheric Modeling System (RAMS), the impact of topographic, vegetation, and soil moisture heterogeneities on daytime and nighttime atmospheric dispersion is examined. In addition, the sensitivity to the use of Moderate Resolution Imaging Spectroradiometer (MODIS)-derived spatial distributions of vegetation characteristics on atmospheric dispersion is also studied. The impact of vegetation and terrain heterogeneities on atmospheric dispersion is strongly modulated by soil moisture, with the nature of dispersion switching from non-Gaussian to near- Gaussian behaviour for wetter soils (fraction of saturation soil moisture content exceeding 40%). For drier soil moisture conditions, vegetation heterogeneity produces differential heating and the formation of mesoscale circulation patterns that are primarily responsible for non-Gaussian dispersion patterns. Nighttime dispersion is very sensitive to topographic, vegetation, soil moisture, and soil type heterogeneity and is distinctly non-Gaussian for heterogeneous land-surface conditions. Sensitivity studies show that soil type and vegetation heterogeneities have the most dramatic impact on atmospheric dispersion. To provide more skillful dispersion calculations, we recommend the utilisation of satellite-derived vegetation characteristics coupled with data assimilation techniques that constrain soil-vegetation-atmosphere transfer (SVAT) models to generate realistic spatial distributions of surface energy fluxes.

Wu, Yuling↗

DOE OSTI2023

Ultrafast relaxation of lattice distortion in two-dimensional perovskites

Direct visualization of ultrafast coupling between charge carriers and lattice degrees of freedom in photoexcited semiconductors has remained a long-standing challenge and is critical for understanding the light-induced physical behaviour of materials under extreme non-equilibrium conditions. Here we obtain a direct visualization of the structural dynamics in monocrystalline 2D perovskites. We achieve this by monitoring the evolution of wavevector-resolved ultrafast electron diffraction intensity following above-bandgap high-density photoexcitation. Our analysis reveals a light-induced ultrafast reduction in antiferro-distortion resulting from a strong interaction between the electron–hole plasma and perovskite lattice, which induces an in-plane octahedra rotation towards a more symmetric phase. Correlated ultrafast spectroscopy performed at the same carrier density as ultrafast electron diffraction reveals that the creation of a dense electron–hole plasma triggers the relaxation of lattice distortion at shorter timescales by modulating the crystal cohesive energy. Then we show that the interaction between carrier gas and lattice can be altered by tailoring the rigidity of the 2D perovskite by choosing an appropriate organic spacer layer.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Multiwavelength optical and NIR variability analysis of the Blazar PKS 0027-426

ABSTRACT We present multiwavelength spectral and temporal variability analysis of PKS 0027-426 using optical griz observations from Dark Energy Survey between 2013 and 2018 and VEILS Optical Light curves of Extragalactic TransienT Events (VOILETTE) between 2018 and 2019 and near-infrared (NIR) JKs observations from Visible and Infrared Survey Telescope for Astronomy Extragalactic Infrared Legacy Survey (VEILS) between 2017 and 2019. Multiple methods of cross-correlation of each combination of light curve provides measurements of possible lags between optical–optical, optical–NIR, and NIR–NIR emission, for each observation season and for the entire observational period. Inter-band time lag measurements consistently suggest either simultaneous emission or delays between emission regions on time-scales smaller than the cadences of observations. The colour–magnitude relation between each combination of filters was also studied to determine the spectral behaviour of PKS 0027-426. Our results demonstrate complex colour behaviour that changes between bluer when brighter, stable when brighter, and redder when brighter trends over different time-scales and using different combinations of optical filters. Additional analysis of the optical spectra is performed to provide further understanding of this complex spectral behaviour.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Multiplicity-dependent production of Σ(1385) ± and Ξ(1530) 0 in pp collisions at $\sqrt{s}$ = 13 TeV

The production yields of the Σ(1385) ± and Ξ(1530) 0 resonances are measured in pp collisions at $\sqrt{s}$ = 13 TeV with ALICE. The measurements are performed as a function of the charged-particle multiplicity $\langle$dN ch /dη$\rangle$, which is related to the energy density produced in the collision. The results include transverse momentum (p T ) distributions, p T - integrated yields, mean transverse momenta of Σ(1385) ± and Ξ(1530) 0 , as well as ratios of the p T - integrated resonance yields relative to yields of other hadron species. The Σ(1385) ± /π ± and Ξ(1530) 0 /π ± yield ratios are consistent with the trend of the enhancement of strangeness production from low to high multiplicity pp collisions, which was previously observed for strange and multi-strange baryons. The yield ratio between the measured resonances and the long-lived baryons with the same strangeness content exhibits a hint of a mild increasing trend at low multiplicity, despite too large uncertainties to exclude the flat behaviour. The results are compared with predictions from models such as EPOS-LHC and PYTHIA 8 with Rope shoving. The latter provides the best description of the multiplicity dependence of the Σ(1385) ± and Ξ(1530) 0 production in pp collisions at $\sqrt{s}$ = 13 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Fusion and fission of particle-like chiral nematic vortex knots

Vortex knots have been seen decaying in many physical systems. Here we describe topologically protected vortex knots, which remain stable and undergo fusion and fission and conserve a topological invariant. The host medium, a chiral nematic liquid crystal, exhibits intrinsic chirality of molecular alignment, whereas cores of the vortex lines are structurally achiral regions in which a molecular twist cannot be defined. We can reversibly switch between fusion and fission of these vortex knots by applying electric pulses. This reveals the physical embodiments of concepts in knot theory, such as connected sums of knots and band surgeries. Our findings demonstrate the interplay of chirality effects at hierarchical levels from constituent molecules to the host medium and the energetically stable chiral vortex knots. This emergent physical behaviour may enable applications in electro-optics and photonics in which such fusion and fission processes of vortex knots can be used for controlling light.

Applied mathematics↗

DOE OSTI2020

Humidity sensitivity of large area silicon sensors: Study and implications

The production of large area sensors is one of the main challenges that the ATLAS collaboration faces for the new Inner-Tracker full-silicon detector. During the prototype fabrication phase for the High Luminosity Large Hadron Collider upgrade, several ATLAS institutes observed indications of humidity sensitivity of large area sensors, even at relative humidities well below the dew point. Specifically, prototype Barrel and End-Cap silicon strip sensors fabricated in 6-inch wafers manifest a prompt decrease of the breakdown voltage when operating under high relative humidity, adversely affecting the performance of the sensors. In addition to the investigation of these prototype sensors, a specific fabrication batch with special passivation is also studied, allowing for a deeper understanding of the responsible mechanisms. Here we present an extensive study of this behaviour on large area sensors. The locations of the hotspots at the breakdown voltage at high humidity are revealed using different infrared thermography techniques. Several palliative treatments are attempted, proving the influence of sensor cleaning methods, as well as baking, on the device performance, but no improvement on the humidity sensitivity was achieved. Furthermore, a study of the incidence of the sensitivity in different batches is also presented, introducing a hypothesis of the origins of the humidity sensitivity associated to the sensor edge design, together with passivation thickness and conformity. Several actions to be taken during sensor production and assembly are extracted from this study, in order to minimize the impact of humidity sensitivity on the performance of large area silicon sensors for High Energy Physics experiments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Extending near-axis equilibria in $\mathtt{DESC}$

The near-axis description of optimised stellarator fields has proven to be a powerful tool both for the design and understanding of this magnetic confinement concept. The description consists of an asymptotic model of the equilibrium in the distance from its centremost axis, and is thus only approximate. Any practical application therefore requires the eventual construction of a global equilibrium. This paper presents a novel way of constructing global equilibria using the DESC code that guarantees the correct asymptotic behaviour imposed by a given near-axis construction. The theoretical underpinnings of this construction are carefully presented, and benchmarking examples provided. This opens the door to an efficient coupling of the near-axis framework and that of global equilibria for future optimisation efforts.

fusion plasma↗

DOE OSTI2021

Anionic redox reaction triggered by trivalent Al 3+ in P3-Na 0.65 Mn 0.5 Al 0.5 O 2

P3-Na 0.65 Mn 0.5 Al 0.5 O 2 (NMAO) has been synthesized and studied as a cathode for sodium batteries, and shows anionic redox reaction (ARR) and exhibits a first charging capacity of ~110 mA h g -1 . The electrochemical mechanism of NMAO was comprehensively investigated by X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and density functional theory (DFT) calculations. The reversible oxygen redox behaviour is triggered by Al 3+ through oxygen quasi non-bonding states generated by the relatively ionic interaction of Al and O. Furthermore, the presence of Al 3+ can suppress oxygen loss in ARR. Overall, this work provides new insights into the design and mechanism of anionic redox active cathode materials.

25 ENERGY STORAGE↗

NASA NTRS2002

Photoionization of the Fe lons: Structure of the K-Edge

X-ray absorption and emission features arising from the inner-shell transitions in iron are of practical importance in astrophysics due to the Fe cosmic abundance and to the absence of traits from other elements in the nearby spectrum. As a result, the strengths and energies of such features can constrain the ionization stage, elemental abundance, and column density of the gas in the vicinity of the exotic cosmic objects, e.g. active galactic nuclei (AGN) and galactic black hole candidates. Although the observational technology in X-ray astronomy is still evolving and currently lacks high spectroscopic resolution, the astrophysical models have been based on atomic calculations that predict a sudden and high step-like increase of the cross section at the K-shell threshold (see for instance. New Breit-Pauli R-matrix calculations of the photoionization cross section of the ground states of Fe XVII in the region near the K threshold are presented. They strongly support the view that the previously assumed sharp edge behaviour is not correct. The latter has been caused by the neglect of spectator Auger channels in the decay of the resonances converging to the K threshold. These decay channels include the dominant KLL channels and give rise to constant widths (independent of n). As a consequence, these series display damped Lorentzian components that rapidly blend to impose continuity at threshold, thus reformatting the previously held picture of the edge. Apparent broadened iron edges detected in the spectra of AGN and galactic black hole candidates seem to indicate that these quantum effects may be at least partially responsible for the observed broadening.

Palmeri, P.↗