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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Free energy and specific heat near a quantum critical point of a metal

We analyze the free energy and the specific heat for fermions interacting with a gapless boson at a quantum-critical point (QCP) in a metal. We use the Luttinger-Ward-Eliashberg formula for the free energy in the normal state, which includes contributions from bosons, fermions, and their interaction, all expressed via fully dressed fermionic and bosonic propagators. The sum of the last two contributions is the free energy F γ of an effective low-energy model of fermions with boson-mediated dynamical 4-fermion interaction V(Ω m ) ∝ 1/|Ω m | γ (the γ model). This purely electronic model has been used to analyze the interplay between non-Fermi liquid behavior and pairing near a QCP, which are both independent of the upper energy cutoff Λ. However, the specific heat C γ (T), obtained from F γ , does depend on Λ. We argue that this dependence is spurious and cancels out, once we include the contribution from bosons. We further argue that the full C(T) is the sum of the contribution from free fermions and the one from a critical boson, with the fully dressed propagator, other terms cancel out. We compare the full C(T) with the C γ (T), obtained using recently proposed regularization of F γ . We argue that for γ < 1, the full C(T) and the regularized C γ (T) differ by a γ-dependent prefactor, while for γ > 1, the full C(T) and C γ (T) differ by the positive contribution from free massless fermions (a positive constant for the electron-phonon case γ = 2). For these γ, C γ (T) is negative, but the full C(T) is positive. We argue that only the full C(T) matters as the positive and the negative contributions originate from the term in C(T) which contains the fully dressed bosonic propagator. Here, we then argue that the normal state remains stable until the pairing instability develops.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

A search for the prewetting line

This paper describes efforts to locate the prewetting line in a binary liquid system (isopropanol-perfluoromethylcyclohexane) at the vapor-liquid interface. Tight upper bounds were placed on the temperature separation (0.2 K) between the prewetting line and the line of bulk liquid phase separation. The prewetting line in systems at equilibrium was not detected. Experimental signatures indicative of the prewetting line occurred only in nonequilibrium situations. Several theories predict that the adsorption of one of the components (the fluorocarbon, in this case) at the liquid-vapor interface should increase abruptly, at a temperature sightly above the temperature at which the mixture separates into two liquid phases. A regular solution calculation indicates that this prewetting line should have been easily detectable with the instruments used in this experiment. Significant features of the experiment are: (1) low-gradient thermostatting, (2) in situ stirring, (3) precision ellipsometry from the vapor-liquid interface, (4) high resolution differential index of refraction measurements using a novel cell design, and (5) computer control.

Schmidt, J. W.↗
DOE OSTI2022

Resolving extreme jet substructure

We study the effectiveness of theoretically-motivated high-level jet observables in the extreme context of jets with a large number of hard sub-jets (up to N = 8). Previous studies indicate that high-level observables are powerful, interpretable tools to probe jet substructure for N ≤ 3 hard sub-jets, but that deep neural networks trained on low-level jet constituents match or slightly exceed their performance. We extend this work for up to N = 8 hard sub-jets, using deep particle-flow networks (PFNs) and Transformer based networks to estimate a loose upper bound on the classification performance. A fully-connected neural network operating on a standard set of high-level jet observables, 135 N-subjetiness observables and jet mass, reach classification accuracy of 86.90%, but fall short of the PFN and Transformer models, which reach classification accuracies of 89.19% and 91.27% respectively, suggesting that the constituent networks utilize information not captured by the set of high-level observables. We then identify additional high-level observables which are able to narrow this gap, and utilize LASSO regularization for feature selection to identify and rank the most relevant observables and provide further insights into the learning strategies used by the constituent-based neural networks. The final model contains only 31 high-level observables and is able to match the performance of the PFN and approximate the performance of the Transformer model to within 2%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Constraints on Mars sampling based on models of basaltic flow surfaces and interiors

Recent field observation and numerical modelling of the pattern and origin of vesicle zones and joints in terrestrial basaltic flows has resulted in increased understanding of the processes which affect flow surface morphology. This work has documented the ubiquitous occurrence of three vertical zones in basalt flows: (1) an upper vesicular zone; (2) a middle vesicle-free zone; and (3) a lower vesicular zone. The upper vesicular zone is generally about one-half of the total flow thickness. Computer modeling of the development of these zones confirms that vesicle zonation is a result of the nucleation, growth and rise of bubbles in solidifying lava and can be expected to occur in all basaltic flows. Degradation of basaltic flows, therefore, will produce vesicular blocks until the erosional level reaches the central vesicle-free zone. In addition, observation of terrestrial basaltic flows has shown that most thin (less than 10 m thick) flows have a regular pattern of orthogonal joints in vertical section in which the spacing of joints increases with depth beneath the flow surface. Using these studies we have performed a preliminary analysis of the Viking lander sites.

Aubele, J. C.↗
NASA NTRS1989

Investigation of CAST-10-2/DOA 2 airfoil in NAE high Reynolds number two-dimensional test facility

A common airfoil model with the CAST 10-2/DOA-2 profile and 228 mm (9 inches) chord length was tested. The tests performed in NAE covered the Mach numbers from 0.3 to 0.8 and Reynolds numbers from 10 to 30 million. The model was tested with transition free and with transition fixed at 5 percent chord for both the upper and the lower surfaces. The data obtained were analyzed for the effects of Reynolds number, transition fixing and Mach number. The role of the boundary layer on the displacement effect, the interaction with the shock wave and the trailing edge separation are examined. The results are summarized as follows: (1) the airfoil performance depends strongly on Reynolds number and transition fixing; (2) with transition fixed, the aerodynamic quantities such as lift, pitching moment and drag show a monotonic variation with Reynolds number; (3) with transition free, the aerodynamic quantities vary less regularly with Reynolds number and a slight parametric dependency is shown. The weak dependency is due to the compensatory effect of the forward shift of the transition position and the thinning of the turbulent boundary layer as Reynolds number increases; (4) the shock Mach number and the shock position are weakly dependent on Reynolds number; and (5) the long extent of the laminar boundary layer at transonic speeds reduces the drag appreciably at low Reynolds numbers. The drag bucket around the design Mach number can be observed below Reynolds number 15 million.

Chan, Y. Y.↗
NASA NTRS2023

Latitudinal Variations in Methane Abundance, Aerosol Opacity and Aerosol Scattering Efficiency in Neptune's Atmosphere Determined from VLT/MUSE

Spectral observations of Neptune made in 2019 with the Multi Unit Spectroscopic Explorer (MUSE) instrument at the Very Large Telescope (VLT) in Chile have been analyzed to determine the spatial variation of aerosol scattering properties and methane abundance in Neptune's atmosphere. The darkening of the South Polar Wave at ∼60°S, and dark spots such as the Voyager 2 Great Dark Spot is concluded to be due to a spectrally dependent darkening (λ < 650 nm) of particles in a deep aerosol layer at ∼5 bar and presumed to be composed of a mixture of photochemically generated haze and H 2 S ice. We also note a regular latitudinal variation of reflectivity at wavelengths of very low methane absorption longer than ∼650 nm, with bright zones latitudinally separated by ∼25°. This feature, which has similar spectral characteristics to a discrete deep bright spot DBS-2019 found in our data, is found to be consistent with a brightening of the particles in the same ∼5-bar aerosol layer at λ > 650 nm. We find the properties of an overlying methane/haze aerosol layer at ∼2 bar are, to first-order, invariant with latitude, while variations in the opacity of an upper tropospheric haze layer reproduce the observed reflectivity at methane-absorbing wavelengths, with higher abundances found at the equator and also in a narrow “zone” at 80°S. Finally, we find the mean abundance of methane below its condensation level to be 6%–7% at the equator reducing to ∼3% south of ∼25°S, although the absolute abundances are model dependent.

P. G. J. Irwin↗
NASA NTRS1994

Radiative forcing perturbation due to observed increases in tropospheric ozone at Hohenpeissenberg

The effect on surface temperature due to changes in atmospheric O3 depends highly on the latitude where the change occurs. Previous sensitivity calculations indicate that ozone changes in the upper troposphere and lower stratosphere are more effective in causing surface temperature change (Wang et al., 1980). Long term ground-based observations show that tropospheric ozone, especially at the tropopause region, has been increasing at middle and high latitudes in the Northern Hemisphere (NATO, 1988; Quadrennial Ozone Symposium, 1992). These increases will enhance the greenhouse effect and increase the radiative forcing to the troposphere-surface system, which is opposite to the negative radiative forcing calculated from the observed stratospheric ozone depletion recently reported in WMO (1992). We used more than two thousands regularly measured ozonesondes providing reliable vertical O3 distribution at Hohenpeissenberg (47N; 11E) for the 1967-1990 to study the instantaneous solar and longwave radiative forcing the two decades 1971-1990 and compare the forcing with those caused by increasing CO2, CH4, N2O, and CFCs. Calculations are also made to compare the O3 radiative forcing between stratospheric depletion and tropospheric increase. Results indicate that the O3 changes will induce a positive radiative forcing dominated by tropospheric O3 increase and the magnitude of the forcing is comparable to that due to CO2 increases during the two decades. The significant implications of the tropospheric O3 increase to the global climate are discussed.

Wang, Wei-Chyung↗
DOE OSTI2023

Development and testing of residential micro-CHP powered by opposed piston engine (CRADA Final Report)

A micro–combined heat and power (mCHP) prototype powered by innovative opposed piston engine technology was developed to simultaneously provide electricity and heat to residential or light commercial buildings. The mCHP prototype targeted at residential applications includes an opposed-piston four-stroke (OP4S) engine, generator, rectifier, inverter, battery energy storage system, 52 gal water tank, and application accessories for hot water supply and space heating. The OP4S engine can use renewable or regular natural gas, as well as hydrogen, to generate mechanical power and waste heat in form of hot coolant and exhaust gas simultaneously. The waste heat is recovered and stored in the water tank and can be used as a regular hot water supply and/or for space heating application. The tests show that the mCHP prototype enabled power outputs in the range of 3.2 –7.4 kW with up to 26.4% of AC electricity efficiency and up to 93.1% of the overall mCHP efficiency under stoichiometric combustion modes λ=~1.0. The mCHP was also run under lean combustion mode conditions at λ=~1.3. The lean mode operation enables more than 30% improvement in electrical energy efficiency. The maximum AC efficiency of the lean combustion mode attained was 35.2%, with the engine efficiency is approaching 40%. The exceptional electrical efficiency breaks the typical upper boundary of 30% for ICE-based mCHP. The engine exhaust temperatures in the lean modes are substantially less than in the stoichiometric modes. Moreover, the lean cases achieve high overall mCHP efficiencies: the overall mCHP efficiencies are all greater than 93%. Considering the mCHP prototype can achieve low-cost, flexible matching of thermal and electrical loads through reducing the complexity of distribution and installation, and high efficiency the novel technology will promote mCHP acceptance in the US residential and light commercial markets.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2007

Coronas-F Orbit Monitoring and Re-Entry Prediction

Russian scientific satellite CORONAS-F was launched on July, 31, 2001. The object was inserted in near-circular orbit with the inclination 82.5deg and a mean altitude approx. 520 km. Due to the upper atmosphere drag CORONAS-F was permanently descended and as a result on December, 6, 2005 it has finished the earth-orbital flight, having lifetime in space approx. 4.5 years. The satellite structural features and its flight attitude control led to the significant variations of its ballistic coefficient during the flight. It was a cause of some specific difficulties in the fulfillment of the ballistic and navigation support of this space vehicle flight. Besides the main mission objective CORONAS-F also has been selected by the Inter-Agency Space Debris Coordination Committee (IADC) as a target object for the next regular international re-entry test campaign on a program of surveillance and re-entry prediction for the hazard space objects within their de-orbiting phases. Spacecraft (S/C) CORONAS-F kept its working state right up to the end of the flight - down to the atmosphere entry. This fact enabled to realization of the additional research experiments, concerning with an estimation of the atmospheric density within the low earth orbits (LEO) of the artificial satellites, and made possible to continue track the S/C during final phase of its flight by means of Russian regular command & tracking system, used for it control. Thus there appeared a unique possibility of using for tracking S/C at its de-orbiting phase not only passive radar facilities, belonging to the space surveillance systems and traditionally used for support of the IADC re-entry test campaigns, but also more precise active trajectory radio-tracking facilities from the ground control complex (GCC) applied for this object. Under the corresponding decision of the Russian side such capability of additional high-precise tracking control of the CORONAS-F flight in this period of time has been implemented. The organizing of the CORONAS-F ballistic and navigational support (BNS) and solving its main tasks (such as S/C orbit determination (OD) and its motion prediction and connected with them) both for regular mission stage and for additional flight program were realized by the group of specialists from the Mission Control Center (MCC). MCC was also assigned as a principal organization from the Russian side for participation in the 7th IADC re-entry test campaign on CORONAS-F. The CORONAS-F flight features and space environments circumstances during its flight as well as a methodology and technology of spacecraft ballistic and navigational support are given below. The BNS results for different phases of S/C flight, including the results of its re-entry predictions, obtained during the realization of the 7th IADC test campaign are submitted. The accuracy of space vehicle re-entry prediction and its dependence on various factors are analyzed in more details.

Ivanov, N. M.↗
DOE OSTI2024

Multi-year assessment of the impact of ship-borne radiosonde observations on polar WRF forecasts in the Arctic

Abstract To compensate for the lack of conventional observations over the Arctic Ocean, ship-borne radiosonde observations have been regularly carried out during summer Arctic expeditions and the observed data have been broadcast via the global telecommunication system since 2017. With these data obtained over the data-sparse Arctic Ocean, observing system experiments were carried out using a polar-optimized version of the Weather Research and Forecasting (WRF) model and the WRF Data Assimilation (WRFDA) system to investigate their effects on analyses and forecasts over the Arctic. The results of verification against reanalysis data reveal: (1) DA effects on analyses and forecasts; (2) the reason for the year-to-year variability of DA effects; and (3) the possible role of upper-level potential vorticity in delayed DA effects. The overall assimilation effects of the extra data on the analyses and forecasts over the Arctic are positive. Initially, the DA effects are the most apparent in the temperature variables in the middle/lower troposphere, which spread to the wind variables in the upper troposphere. The effects decrease with time but reappear after approximately 120 h, even in the 240-h forecasts. The effects on forecasts vary depending on the proximity of the radiosonde observation locations to the high synoptic variability. The upper-level potential vorticity is known to play an important role in the development of Arctic cyclones, and it is suggested as a possible explanation for the delayed DA effects after about 120 h.

Geology↗
NASA NTRSDate not supplied

An exact solution of an augmented Burgers equation and amplitude-dependent acoustic propagation speed

Nonlinear sound propagation in the atmosphere is usually modeled using an augmented Burgers equation accounting for a weak nonlinearity and atmospheric absorption. Because the absorption includes the molecular vibrational relaxation, such a Burgers equation is more complex than the regular Burgers equation that only accounts for the thermoviscous dissipation in the absorption. Although an exact solution of the regular Burgers equation has long been derived using the Cole- Hopf transform, an exact solution of the augmented Burgers equation has not been derived previously. Thus, this paper presents an exact solution of the augmented Burgers equation. This novel solution is shown to be equivalent to the solution using the Cole-Hopf transform when the absorption only involves thermoviscous dissipation. It can also be reduced to the known solution of an N-wave when the absorption is ignored. The augmented Burgers equation is an approximation valid for weak nonlinearity. However, this assumption may not be accurate for acoustic signals propagating from the lower atmosphere and which are subsequently refracted downward from the upper atmosphere (e.g., stratosphere and thermosphere) due to the decreasing air density with increasing altitude [Lonzaga, et al., Geophysical Journal International, 200(3), pp.1347-1361]. Consequently, the current paper also discusses the effects of a strong nonlinearity that lead to an amplitude-dependent increase in signal propagation speed. For an impulsive signal such as a sonic boom, these effects cause a dispersion of the signal similar to the observed dispersion of acoustic signals from supersonic Concorde as well as from large explosions.

Joel B Lonzaga↗
NASA NTRS1990

Analytical and Photogrammetric Characterization of a Planar Tetrahedral Truss

Future space science missions are likely to require near-optical quality reflectors which are supported by a stiff truss structure. This support truss should conform closely with its intended shape to minimize its contribution to the overall surface error of the reflector. The current investigation was conducted to evaluate the planar surface accuracy of a regular tetrahedral truss structure by comparing the results of predicted and measured node locations. The truss is a 2-ring hexagonal structure composed of 102 equal-length truss members. Each truss member is nominally 2 meters in length between node centers and is comprised of a graphite/epoxy tube with aluminum nodes and joints. The axial stiffness and the length variation of the truss components were determined experimentally and incorporated into a static finite element analysis of the truss. From this analysis, the root mean square (RMS) surface error of the truss was predicted to be 0.11 mm (0004 in). Photogrammetry tests were performed on the assembled truss to measure the normal displacements of the upper surface nodes and to determine if the truss would maintain its intended shape when subjected to repeated assembly. Considering the variation in the truss component lengths, the measures rms error of 0.14 mm (0.006 in) in the assembled truss is relatively small. The test results also indicate that a repeatable truss surface is achievable. Several potential sources of error were identified and discussed.

Wu, K. Chauncey↗
NASA NTRSDate not supplied

Developing A Continuous Ozone Record Through the SAGE and Aura Missions With NASA Reanalysis Products

During the last quarter of the 20th century, the Stratospheric Aerosol and Gas Experiment (SAGE) missions were crucial in monitoring the loss and the subsequent recovery of the stratospheric ozone layer. Due to the employed solar occultation and self-calibration method, the SAGE monitors have produced stable data throughout the lifetime of each instrument. However, over ten years passed between the end of the SAGE II and SAGE III/M3M missions in 2005 and the launch of SAGE III/ISS instrument in 2017, leaving a gap in the data that much be bridged in order to assess the trends in the ozone record. Reanalysis products, such as the Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA-2), are attractive candidates for trend analysis due to the statistically optimized combination of multiple observing systems and the regular temporal and spatial coverage. In this study, we explore using the SAGE records to develop a stable reanalysis data product, suitable for trend analysis, from the start of the SAGE II record in 1984 through the present. Changes in the assimilated observation systems can introduce discontinuities within the MERRA-2 ozone record, such as in 2004 when the MERRA-2 system shifted from assimilating ozone retrievals collected by SBUV instruments to those collected by instruments onboard the Aura satellite. We follow the radiative transfer procedure outlined by Wargan et al. (2018) to address discontinuities in the MERRA-2 ozone dataset at the 2004 transition and during the Aura record. SAGE II ozone profiles are used to address discontinuities in upper stratospheric ozone associated with changes in the MERRA-2 meteorological observing system in 1998 and 1995. Lastly, we will use the resulting bias-corrected MERRA-2 ozone fields to assess the relative performance of the data from different SAGE sensors.

SAGE↗
DOE OSTI2026

CHESS 2025: Leaf Area Index (LAI) for meadow, shrub, tree, and understory vegetation

This dataset contains Leaf Area Index (LAI) measurements made as part of the Colorado Headwaters Ecological Spectroscopy Study (CHESS) during June and July of 2025. Data were collected in the Upper Gunnison Basin, Colorado, across three study domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). Field observations of LAI were collected within 72 hours of airborne data collection by the National Ecological Observatory Network’s Aerial Observation Platform (NEON AOP). The NEON AOP collected waveform LiDAR (Light Detection and Ranging) and imaging spectrometer data in 426 spectral bands from the visible to shortwave infrared. LAI measurements were collected using the LICOR LAI-2200C Plant Canopy Analyzer following protocols outlined in the instrument manual (LI-COR 2019). Sampling targeted four distinct vegetation types: meadows, shrubs, trees, and aspen forest understory. We have archived data separately by site type because different field methods were used for each. At meadow sites, measurements were made at the four corners of 1m x 1m plots, with the instrument moving inward toward the center of the plot. At shrub sites, we measured the canopies of individual shrubs. At tree sites, we made measurements within a 10m x 10m subplot centered around a focal tree, with 30 observations taken on a regular grid. At aspen understory sites, we measured overstory trees following the tree protocol and understory herbaceous vegetation following the meadow protocol. All measurements included above-canopy (A) and below-canopy (B) readings, with specific protocols for scattering correction measurements in direct-sun conditions. Data were processed using the R package `rlai` (Worsham 2025). This package includes functions to calculate LAI, gap fraction, apparent clumping factor (Ω), scattering correction, and other canopy metrics. Package contents: Full file descriptions appear in ‘flmd.csv’. Files named according to the convention ‘lai_*_summary_data_cleaned.csv’ contain summary values of LAI, apparent clumping factor (Ωapp), and scattering correction factors for each site. These are the analysis-ready products that most data users will work with. Files named ‘lai_*_metadata_cleaned.csv’ contain additional site-level observations made during field collection. We have also archived intermediate and supplementary data for users who wish to check our processing approach or apply alternative methods. ‘raw_lai_2200C.zip’ contains the raw files as read from the LI-COR instrument, with no processing applied, in TXT format. The zip archive contains subdirectories by site type, which are further subdivided by sampling area. Filenames correspond to the sampling site number. ‘intermediate_results.zip’ contains detailed output from the processing routines, in JSON format. The zip archive contains subdirectories by site type; filenames correspond to the sampling site number. ‘scattering_correction_logs.zip’ contains logfiles from the implementation of Kobayashi et al.'s (2013) scattering correction algorithm. The logfiles report values of several parameters at each iteration of the algorithm, as the model converges toward a stable solution. They are intended for users who want to verify scattering correction performance. The zip archive contains subdirectories by site type; filenames correspond to the sampling site number. ‘spot_checks.csv’ reports LAI and other values for a small number of files processed with LI-COR FV2200 software (LI-COR 2013) using the same control parameters as in our R-based approach. Additional metadata are provided in a data dictionary describing column names and definitions (dd.csv), and in a file-level metadata file (flmd.csv). All zip files can be expanded with common archive utilities. TXT, CSV, and JSON files can be ingested into R or Python computing environments or read in common text editor utilities. Geospatial information: Geospatial data for mapping measurement site locations are in the files CHESS_polygons_lai_UTM.geojson, CHESS_polygons_shrub_UTM.geojson, and CHESS_polygons_meadow_UTM.geojson in the companion geospatial package for the 2025 CHESS campaign, ‘CHESS 2025: Location data for field observations and sampling’ (Henderson et al., 2026). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgement: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. * Todorov and Worsham are co–first authors.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probabilistic Day-Ahead Forecasting Using an Analog Ensemble Approach for Wind Farm Grid Services

Wind resource assessment and wind power forecasting are used in research and industry to anticipate future power output at scales ranging from individual wind turbines to entire wind farms. Probabilistic day-ahead wind forecasting is useful for anticipating how a wind farm could potentially participate in the day-ahead market by providing upper and lower bounds for expected power generation, thus informing grid operators of its uncertainty. Understanding this uncertainty is part of a larger project focused on building a platform that combines efforts in weather forecasting, aerodynamic and economic modeling to create maximum value of a wind plant to better provide services to the grid. This effort is also known as the Atmosphere to Electrons to Grid (A2E2G) project. One method for producing a probabilistic forecast is through the analog ensemble approach (Delle Monache et al., 2011). This method leverages historical forecasts and their corresponding observations as a training data set from which future forecasts can be made. For some future forecast, the most similar historical forecasts (analogs) are identified on a regular time basis such as once per a 3-hour window. The most similar analogs, based on a metric such as root mean square error (RMSE), are recorded and their corresponding verifying observations are used as an ensemble member for this future forecast. Prior work in this area demonstrates improvements over raw Numerical Weather Prediction (NWP) forecasts and shows skill similar to techniques such as logistic regression and machine learning (Delle Monache et al., 2013; Alessandrini et al., 2015). Here, we take the High-Resolution Rapid Refresh model (HRRR) day-ahead forecast (0-36 hours) to create a probabilistic day-ahead forecast using an analog ensemble approach. The HRRR has an hourly temporal resolution, with a spatial resolution of 3 km. The 12 UTC HRRR model run is downloaded every day for one year from August 2019 - July 2020, with the first 11 months serving as a bank of analogs from which the forecasting algorithm can create a probabilistic forecast. Once downloaded, the original HRRR forecast is temporally interpolated to 5-minutes, aligning with both the temporal resolution of the observations as well as the timescale relevant for day-ahead power forecasts. The forecast is validated at the M2 tower at the Flatirons Campus of the National Renewable Energy Laboratory (NREL) at a typical wind turbine height of 80 m. Variables such as wind speed, wind direction, and turbulence intensity are incorporated into the probabilistic forecast model and weighted according to their relative importance to the forecast. Based on metrics such as mean bias error (MBE), mean absolute error (MAE), and root mean square error, the analog ensemble forecast outperforms the raw HRRR forecast during the testing period of July 2020. Figure 1 illustrates an example day-ahead forecast compared against the verifying observations. The general variability and ramps are captured throughout the day, with potential to further improve the analog ensemble model through machine learning techniques.

numerical weather prediction↗
NASA NTRS1996

Calibration of the Microwave Limb Sounder on the Upper Atmosphere Research Satellite

The Microwave Limb Sounder (MLS) is a three-radiometer, passive, limb emission instrument onboard the Upper Atmosphere Research Satellite (UARS). Radiometric, spectral and field-of-view calibrations of the MLS instrument are described in this paper. In-orbit noise performance, gain stability, spectral baseline and dynamic range are described, as well as use of in-flight data for validation and refinement of prelaunch calibrations. Estimated systematic scaling uncertainties (3 sigma) on calibrated limb radiances from prelaunch calibrations are 2.6% in bands 1 through 3, 3.4% in band 4, and 6% in band 5. The observed systematic errors in band 6 are about 15%, consistent with prelaunch calibration uncertainties. Random uncertainties on individual limb radiance measurements are very close to the levels predicted from measured radiometer noise temperature, with negligible contribution from noise and drifts on the regular in-flight gain calibration measurements.

Jarnot, R. F.↗