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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Using Large-Scale Additive Manufacturing for Wind Turbine Blade Core Structures

This report describes the techno-economic potential of using additive manufacturing technologies to design large wind turbine blade structures. After considering all additive technologies, the authors identified large-scale, polymer-based, material extrusion as the three-dimensional (3D) printing technology best suited to meet modern wind turbine blade manufacturing costs, cycle times, and geometric scale. Due to the lower structural performance requirements and the opportunity to reduce resin uptake mass penalties within the blade, the core material within the sandwich composite sections of the wind turbine blade is established as a logical entry point into advanced wind turbine blade manufacturing.

17 WIND ENERGY↗
DOE OSTI2020

Multimodal, Multidimensional, and Multiscale X-ray Imaging at the National Synchrotron Light Source II

Over the last couple of decades, the synchrotron radiation research community has witnessed tremendous advancement in the field of x-ray imaging and microscopy. Continuing enhancement of the light sources’ brightness, advances in x-ray focusing optics, incorporation of precision instruments, and development of innovative imaging techniques are some of the leading contributors for the rapid progress. New imaging and microscopy beamlines, such as the ones at the National Synchrotron Light Source II (NSLS-II), a Department of Energy (DOE) Office of Science user facility located at DOE’s Brookhaven National Laboratory, are capable of performing more sophisticated and complicated measurements than ever before, either on their own or used together as a suite of tools. These sophisticated and complex measurements exhibit attributes for multimodal, multidimensional, and multiscale imaging. Recent popularity of these methods is strongly driven by the current trends in materials characterizations, where researchers desire to map out hierarchical materials structure over a large range of length scales, to understand structure-property correlation, to quantify materials structures in 3D, and/or to perform operando or in situ experiments. It is important to emphasize that “materials” under investigation are not only synthesized materials but also the natural materials. In this article, we describe multimodal, multidimensional and multiscale x-ray imaging capabilities of the NSLS-II beamlines and how these methods are used to tackle complex scientific problems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Investigation of Farm-to-Farm Interactions and Blockage Effects from AWAKEN using Large-Scale Numerical Simulations

A large-scale numerical computation of five wind farms was performed as a part of the American Wake Experiment (AWAKEN). This high-fidelity computation used the ExaWind/AMR-Wind LES solver to simulate a 100km × 100km domain containing 541 turbines under unstable atmospheric conditions matching previous measurements. The turbines were represented by Joukowski and OpenFAST coupled actuator disk models. Results of this qualitative comparison illustrate the interactions with wind farms with large scale ABL structures in the flow, as well as the extent of downstream wake penetration in the flow and blockage effects around wind farms.

Cheung, Lawrence C.↗
DOE OSTI2025

Structural uncertainty assessment for fire-engulfed objects in crosswind: Establishing credibility for a multiphysics wall-modeled large-eddy simulation paradigm

A structural uncertainty validation study for a large-scale, fire-engulfed, elevated object subjected to crosswind is presented to establish the credibility of a high-fidelity, low-Mach, turbulent reacting flow wall-modeled large-eddy simulation (WMLES) approach that includes multiphysics coupling to participating media radiation and conjugate heat transfer. To establish that WMLES can accurately predict surface quantities including drag and pressure coefficient in the low-Mach crosswind regime, a foundational elevated isothermal cylinder validation case is presented at a similar gap-to-diameter ratio of 0.25, spanning the subcritical to supercritical drag regime (Re 𝐷 = 1.1 × 10 5 and 4.3 × 10 5 , respectively). Here, this study exercised both static and dynamic coefficient LES (Smagorinsky and 𝑘 sgs ) with both local and exchange-based velocity sampling. Results showcase that the drag crisis (or the sudden drop in drag coefficient at increased Re 𝐷 ) is well captured when using an exchange-based dynamic coefficient WMLES methodology, while noting lack of mesh convergence and overall drag and pressure coefficient predictively when using a static coefficient, local velocity sampling WMLES. For the 𝒪⁡(10) m JP-8 liquid pool fire crosswind validation study presented, two experimental crosswind configurations (2 m/s and 9.5 m/s) are showcased for a fire-engulfed mock fuselage roughly 4 m in diameter. Using the best model-form practices identified in the isothermal study, dynamic coefficient 𝑘 sgs exchange-based WMLES fire validation findings demonstrate accurate peak irradiation and skin temperature predictions as a function of crosswind magnitude. Excessive yaw in the low-crosswind fuselage configuration, consistent with experimental findings, captured a significant predicted asymmetry in flame attachment and heat flux toward the downwind cylindrical cap—indicative of axial vortex structures transporting the flame along the upper and lower fuselage leeward surface. All fire mesh resolution simulations captured the experimental finding that as crosswind increased, predicted flame shape and peak irradiation magnitude onto the fuselage transitioned from a windward to a leeward cylinder location due to the migration of the upper- to lower-shear fuel/air mixing layer thereby demonstrating the novelty, significance, and credibility of this high-fidelity WMLES reacting flow framework.

Domino, Stefan Paul [Sandia National Laboratories ↗
DOE OSTI2021

A strategy to identify materials exhibiting a large nonlinear phononics response: tuning the ultrafast structural response of LaAlO 3 with pressure

We use theory and first-principles calculations to investigate how structural changes induced by ultrafast optical excitation of infrared-active phonons change with hydrostatic pressure in LaAlO 3 . Our calculations show that the observed structural changes are sensitive to pressure, with the largest changes occurring at pressures near the boundary between the cubic perovskite and rhombohedral phases. We rationalize our findings by defining a figure of merit that depends only on intrinsic materials quantities, and show that the peak response near the phase boundary is dictated by different microscopic materials properties depending on the particular phonon mode being excited. Our work demonstrates how it is possible to systematically identify materials that may exhibit particularly large changes in structure and properties due to optical excitation of infrared-active phonons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Construction of Reconfigurable and Polymorphic DNA Origami Assemblies with Coiled‐Coil Patches and Patterns

Abstract DNA origami nanodevices achieve programmable structure and tunable mechanical and dynamic properties by leveraging the sequence‐specific interactions of nucleic acids. Previous advances have also established DNA origami as a useful building block to make well‐defined micron‐scale structures through hierarchical self‐assembly, but these efforts have largely leveraged the structural features of DNA origami. The tunable dynamic and mechanical properties also provide an opportunity to make assemblies with adaptive structures and properties. Here the integration of DNA origami hinge nanodevices and coiled‐coil peptides are reported into hybrid reconfigurable assemblies. With the same dynamic device and peptide interaction, it is made multiple higher‐order assemblies (i.e., polymorphic assembly) by organizing clusters of peptides into patches or arranging single peptides into patterns on the surfaces of DNA origami to control the relative orientation of devices. The coiled‐coil interactions are used to construct circular and linear assemblies whose structure and mechanical properties can be modulated with DNA‐based reconfiguration. Reconfiguration of linear assemblies leads to micron scale motions and ≈2.5‐10‐fold increase in bending stiffness. The results provide a foundation for stimulus‐responsive hybrid assemblies that can adapt their structure and properties in response to nucleic acid, peptide, protein, or other triggers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Ripples in the bottom of the potential energy landscape of metallic glass

Abstract In the absence of periodicity, the structure of glass is ill-defined, and a large number of structural states are found at similar energy levels. However, little is known about how these states are connected to each other in the potential energy landscape. We simulate mechanical relaxation by molecular dynamics for a prototypical $${{{\rm{C}}}}{{{{\rm{u}}}}}_{64.5}{{{\rm{Z}}}}{{{{\rm{r}}}}}_{35.5}$$ C u 64.5 Z r 35.5 metallic glass and follow the mechanical energy loss of each atom to track the change in the state. We find that the energy barriers separating these states are remarkably low, only of the order of 1 meV, implying that even quantum fluctuations can overcome these potential energy barriers. Our observation of numerous small ripples in the bottom of the potential energy landscape puts many assumptions regarding the thermodynamic states of metallic glasses into question and suggests that metallic glasses are not totally frozen at the local atomic level.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Determination of Pion and Kaon Structure Using the Sullivan Process at Moderate to large Fractional Momentum

Significant progress has been made in describing the structure of hadrons in terms of Quantum ChromoDynamics (QCD) degrees of freedom. The recently developed framework of Generalized Parton Distribtions (GPDs) may provide the path towards three-dimensional imaging of the hadronic structure. Integrating the GPDs over the fractional momentum (x), the form factors are obtained which are integrally related to understanding the emergent hadron mass-generating mechanism (EHM) embedded in QCD and the mass-scale that characterizes the proton [Roberts (2016)]. The Sullivan process, in which one scatters electrons off the proton?s virtual meson cloud and thus creates a meson target, is used to probe this structure. Studies of kaon electroproduction offer unique opportunities in this. The last two decades saw a dramatic improvement in the precision of charged meson form factor data, and new results have become available on the transition form factor. The KaonLT experiment (E12-09-011) carried out in Hall C at Jefferson Lab (Jlab) was designed to measure longitudinal/transverse (L/T) separated kaon cross sections required to access form factors and GPDs [Bosted et al. (2008)]. KaonLT aimed to confirm the exclusive kaon electroproduction mechanism, which is essential for determining the kaon form factor and investigating GPDs. The results obtained from this experiment have provided the highest Q2 for L-T separated kaon electroproduction cross section, and it is the first time that a separated kaon cross-section measurement has been carried out above W = 2:2GeV.

Trotta, Richard↗
DOE OSTI2023

A direct numerical simulation study for confined non-isothermal jet impingement at moderate nozzle-to-plate distances: Capturing jet-to-ambient density effects

A direct numerical simulation (DNS) campaign is deployed for a series of confined downward oriented, non-isothermal turbulent impinging jet configurations. A baseline Reynolds number of 9960 is obtained through a precursor DNS pipe flow simulation (Re τ = 505). Three jet temperature configurations (confinement height to nozzle diameter of three) enter a cylindrical domain that share ambient and impingement plate temperatures (298.15 K). The range of jet temperatures are crafted such that the ratio of inlet to ambient density varies from unity to 0.52, showcasing the effect of density disparity on flow characteristics such as core collapse, radial mixing of momentum and energy, near-wall stagnation behavior, wall-jet profiles, and large-scale vortical structures. Surface quantities provided include mean radial heat flux and wall-shear stress profiles, and heat flux histograms at select radial stations. Results showcase increased radial normal stresses for higher temperature jets that support increased mixing, resulting in large-scale recirculation structures that are smaller, while retaining similar normalized radial wall profiles for shear stress, heat flux and pressure. Furthermore, radial plots for wall shear stress and Nusselt number showcase strong radial decay as compared to previous configurations that share similar jet and ambient temperatures. For the 373.15 K case, a Gaussian-like histogram for heat fluxes at the impingement plate transitions to a log-normal profile as radial distances increase. In contrast, the 573.15 K configuration displays a bi-modal heat flux characteristic at the impingement plate, and in similar manner to the moderate temperature counterpart, transitions to a log-normal profile at larger radial distances.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

On the characteristics of the wake of a wind turbine undergoing large motions caused by a floating structure: an insight based on experiments and multi-fidelity simulations from the OC6 project Phase III

This study reports the results of the second round of analyses of the Offshore Code Comparison, Collaboration, Continued, with Correlation and unCertainty (OC6) project Phase III. While the first round investigated rotor aerodynamic loading, here, focus is given to the wake behavior of a floating wind turbine under large motion. Wind tunnel experimental data from the UNsteady Aerodynamics for FLOating Wind (UNAFLOW) project are compared with the results of simulations provided by participants with methods and codes of different levels of fidelity. The effect of platform motion on both the near and the far wake is investigated. More specifically, the behavior of tip vortices in the near wake is evaluated through multiple metrics, such as streamwise position, core radius, convection velocity, and circulation. Additionally, the onset of velocity oscillations in the far wake is analyzed because this can have a negative effect on stability and loading of downstream rotors. Results in the near wake for unsteady cases confirm that simulations and experiments tend to diverge from the expected linearized quasi-steady behavior when the rotor reduced frequency increases over 0.5. Additionally, differences across the simulations become significant, suggesting that further efforts are required to tune the currently available methodologies in order to correctly evaluate the aerodynamic response of a floating wind turbine in unsteady conditions. Regarding the far wake, it is seen that, in some conditions, numerical methods overpredict the impact of platform motion on the velocity fluctuations. Moreover, results suggest that the effect of platform motion on the far wake, differently from original expectations about a faster wake recovery in a floating wind turbine, seems to be limited or even oriented to the generation of a wake less prone to dissipation.

17 WIND ENERGY↗
DOE OSTI2025

Studying baryon acoustic oscillations using photometric redshifts from the DESI Legacy Imaging survey DR9

Context. The Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Survey DR9 (DR9 hereafter), with its extensive dataset of galaxy locations and photometric redshifts, presents an opportunity to study baryon acoustic oscillations (BAOs) in the region covered by the ongoing spectroscopic survey with DESI. Aims. We aim to investigate differences between different parts of the DR9 footprint. Furthermore, we want to measure the BAO scale for luminous red galaxies within them. Our selected redshift range of 0.6–0.8 corresponds to the bin in which a tension between DESI Y1 and eBOSS was found. Methods. We calculated the anisotropic two-point correlation function in a modified binning scheme to detect the BAOs in DR9 data. We then used template fits based on simulations to measure the BAO scale in the imaging data. Results. Our analysis reveals the expected correlation function shape in most of the footprint areas, showing a BAO scale consistent with Planck’s observations. Aside from identified mask-related data issues in the southern region of the South Galactic Cap, we find a notable variance between the different footprints. Conclusions. We find that this variance is consistent with the difference between the DESI Y1 and eBOSS data, and it supports the argument that that tension is caused by sample variance. Additionally, we also uncovered systematic biases not previously accounted for in photometric BAO studies. We emphasize the necessity of adjusting for the systematic shift in the BAO scale associated with typical photometric redshift uncertainties to ensure accurate measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Selection function of clusters in Dark Energy Survey year 3 data from cross-matching with South Pole Telescope detections

Context. Galaxy clusters selected based on overdensities of galaxies in photometric surveys provide the largest cluster samples. However, modeling the selection function of such samples is complicated by noncluster members projected along the line of sight (projection effects) and the potential detection of unvirialized objects (contamination). Aims. We empirically constrained the magnitude of these effects by cross-matching galaxy clusters selected in the Dark Energy Survey data with the redMaPPer algorithm with significant detections in three South Pole Telescope surveys (SZ, pol-ECS, pol-500d). Methods. For matched clusters, we augmented the redMaPPer catalog with the SPT detection significance. For unmatched objects we used the SPT detection threshold as an upper limit on the SZe signature. Using a Bayesian population model applied to the collected multiwavelength data, we explored various physically motivated models to describe the relationship between observed richness and halo mass. Results. Our analysis reveals a clear preference for models with an additional skewed scatter component associated with projection effects over a purely log-normal scatter model. We rule out significant contamination by unvirialized objects at the high-richness end of the sample. While dedicated simulations offer a well-fitting calibration of projection effects, our findings suggest the presence of redshift-dependent trends that these simulations may not have captured. Our findings highlight that modeling the selection function of optically detected clusters remains a complicated challenge that requires a combination of simulation and data-driven approaches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Information content of higher order galaxy correlation functions

The shapes of galaxy N-point correlation functions can be used as standard rulers to constrain the distance–redshift relationship. The cosmological density fields traced by late-time galaxy formation are initially nearly Gaussian, and hence, all the cosmological information can be extracted from their two-point correlation function. Subsequent non-linear evolution under gravity, as well as halo and then galaxy formation, generates higher order correlation functions. Since the mapping of the initial to the final density field is, on large scales, invertible, it is often claimed that the information content of the initial field’s power spectrum is equal to that of all the higher order functions of the final, non-linear field. This claim implies that reconstruction of the initial density field from the non-linear field renders analysis of higher order correlation functions of the latter superfluous. We show that this claim is false when the N-point functions are used as standard rulers. Constraints available from joint analysis of the two and three-point correlation functions can, in some cases, exceed those offered by the initial power spectrum. We provide a mathematical justification for this claim and demonstrate it using a large suite of N-body simulations. In particular, we show that for the z = 0 real-space matter field in the limit of vanishing shot-noise, taking modes up to k max = 0.2 h Mpc −1 , using the bispectrum alone offers a factor of 2 reduction in the variance on the cosmic distance scale relative to that available from the linear power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Dark Energy Survey Year 3 high-redshift sample: selection, characterization, and analysis of galaxy clustering

ABSTRACT The fiducial cosmological analyses of imaging surveys like DES typically probe the Universe at redshifts z < 1. We present the selection and characterization of high-redshift galaxy samples using DES Year 3 data, and the analysis of their galaxy clustering measurements. In particular, we use galaxies that are fainter than those used in the previous DES Year 3 analyses and a Bayesian redshift scheme to define three tomographic bins with mean redshifts around z ∼ 0.9, 1.2, and 1.5, which extend the redshift coverage of the fiducial DES Year 3 analysis. These samples contain a total of about 9 million galaxies, and their galaxy density is more than 2 times higher than those in the DES Year 3 fiducial case. We characterize the redshift uncertainties of the samples, including the usage of various spectroscopic and high-quality redshift samples, and we develop a machine-learning method to correct for correlations between galaxy density and survey observing conditions. The analysis of galaxy clustering measurements, with a total signal to noise S/N ∼ 70 after scale cuts, yields robust cosmological constraints on a combination of the fraction of matter in the Universe Ωm and the Hubble parameter h, $\Omega _m h = 0.195^{+0.023}_{-0.018}$, and 2–3 per cent measurements of the amplitude of the galaxy clustering signals, probing galaxy bias and the amplitude of matter fluctuations, bσ8. A companion paper (in preparation) will present the cross-correlations of these high-z samples with cosmic microwave background lensing from Planck and South Pole Telescope, and the cosmological analysis of those measurements in combination with the galaxy clustering presented in this work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

The two-point correlation function covariance with fewer mocks

We present FITCOV an approach for accurate estimation of the covariance of two-point correlation functions that requires fewer mocks than the standard mock-based covariance. This can be achieved by dividing a set of mocks into jackknife regions and fitting the correction term first introduced in Mohammad & Percival (2022), such that the mean of the jackknife covariances corresponds to the one from the mocks. This extends the model beyond the shot-noise limited regime, allowing it to be used for denser samples of galaxies. We test the performance of our fitted jackknife approach, both in terms of accuracy and precision, using lognormal mocks with varying densities and approximate EZmocks mimicking the Dark Energy Spectroscopic Instrument LRG and ELG samples in the redshift range of z = [0.8, 1.1]. We find that the Mohammad–Percival correction produces a bias in the two-point correlation function covariance matrix that grows with number density and that our fitted jackknife approach does not. We also study the effect of the covariance on the uncertainty of cosmological parameters by performing a full-shape analysis. We demonstrate that our fitted jackknife approach based on 25 mocks can recover unbiased and as precise cosmological parameters as the ones obtained from a covariance matrix based on 1000 or 1500 mocks, while the Mohammad–Percival correction produces uncertainties that are twice as large.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Baryon acoustic oscillation theory and modelling systematics for the DESI 2024 results

This paper provides a comprehensive overview of how fitting of baryon acoustic oscillations (BAO) is carried out within the upcoming Dark Energy Spectroscopic Instrument’s (DESI) 2024 results using its DR1 data set, and the associated systematic error budget from theory and modelling of the BAO. We derive new results showing how non-linearities in the clustering of galaxies can cause potential biases in measurements of the isotropic (⁠α iso ⁠) and anisotropic (⁠α ap ) BAO distance scales, and how these can be effectively removed with an appropriate choice of reconstruction algorithm. We then demonstrate how theory leads to a clear choice for how to model the BAO and develop, implement, and validate a new model for the remaining smooth-broad-band (i.e. without BAO) component of the galaxy clustering. Finally, we explore the impact of all remaining modelling choices on the BAO constraints from DESI using a suite of high-precision simulations, arriving at a set of best practices for DESI BAO fits, and an associated theory and modelling systematic error. Overall, our results demonstrate the remarkable robustness of the BAO to all our modelling choices and motivate a combined theory and modelling systematic error contribution to the post-reconstruction DESI BAO measurements of no more than 0.1 per cent (0.2 per cent) for its isotropic (anisotropic) distance measurements. We expect the theory and best practices laid out to here to be applicable to other BAO experiments in the era of DESI and beyond.

79 ASTRONOMY AND ASTROPHYSICS↗