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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Crystal structure and characterization of a novel layered copper-lithium phosphonate with antiferromagnetic intrachain Cu(II)···Cu(II) interactions

Novel metal phosphonate [CuLi(PPA)] [H{sub 3}PPA=3-phosphonopropionic acid] was synthesized hydrothermally and characterized by single-crystal X-ray diffraction, powder X-ray diffraction, scanning electron microscopy, infrared spectroscopy, and thermogravimetric analysis. It crystallizes in the space group C2/c, with cell parameters a=21.617(2) Å, b=4.9269(2) Å, c=14.342(1) Å, β=132.3(2)°, and Z=8. Its framework is built up from a main trimer, acting as a secondary building unit (SBU), which is formed by vertex-shared between two (LiO{sub 4}) and one (Cu(1)O{sub 4}) polyhedra. These units repeat along b-axis forming infinite inorganic chains, these chains are in turn cross-linked by corner sharing with (Cu(2)O{sub 4}) polyhedra to produce inorganic layers lying in the bc-plane. The neighboring layers are connected through the PPA ligand, leading to a 3D pillared-layered structure. The topological analysis reveals that the compound exhibits 3,4,10-c net. Finally, magnetic susceptibility measurement of this compound over the temperature range of 2–300 K reveals the occurrence of weak antiferromagnetic intrachain interactions. - Graphical abstract: Hydrothermal synthesis and structural characterization of a novel lithium-copper phosphonate, formulated as [CuLi(PPA)] (H{sub 3}PPA=3-phosphonopropionic acid), have been reported. This compound has a 3D pillared-layered structure with 3,4,10-c net topology. The magnetic susceptibility data over the temperature range of 2–300 K reveals the occurrence of weak antiferromagnetic interactions. - Highlights: • Novel metal phosphonate, [CuLi(PPA)] (1), has been synthesized and characterized. • Compound 1 has a 3D pillared-layered structure with 3,4,10-c net topology. • Magnetic susceptibility data reveals the occurrence of weak antiferromagnetic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Dark Energy Survey Year 3 results: Cosmology from cosmic shear and robustness to data calibration

This work, together with its companion paper, Secco, Samuroff et al., presents the Dark Energy Survey Year 3 cosmic shear measurements and cosmological constraints based on an analysis of over 100 million source galaxies. With the data spanning 4143 deg 2 on the sky, divided into four redshift bins, we produce the highest significance measurement of cosmic shear to date, with a signal-to-noise of 40. We conduct a blind analysis in the context of the ΛCDM model and find a 3% constraint of the clustering amplitude, S 8 ≡ σ 8 (Ω m /0.3) 0.5 = 0.759$^{+0.025}_{-0.023}$. A ΛCDM-Optimized analysis, which safely includes smaller scale information, yields a 2% precision measurement of S 8 = 0.772$^{+0.018}_{-0.017}$ that is consistent with the fiducial case. The two low-redshift measurements are statistically consistent with the Planck Cosmic Microwave Background result, however, both recovered S 8 values are lower than the high-redshift prediction by 2.3σ and 2.1σ (ρ-values of 0.02 and 0.05), respectively. The measurements are shown to be internally consistent across redshift bins, angular scales and correlation functions. The analysis is demonstrated to be robust to calibration systematics, with the S 8 posterior consistent when varying the choice of redshift calibration sample, the modeling of redshift uncertainty and methodology. Similarly, we find that the corrections included to account for the blending of galaxies shifts our best-fit S 8 by 0.5σ without incurring a substantial increase in uncertainty. We examine the limiting factors for the precision of the cosmological constraints and find observational systematics to be subdominant to the modeling of astrophysics. Specifically, we identify the uncertainties in modeling baryonic effects and intrinsic alignments as the limiting systematics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A thorough assessment of China’s standard for energy consumption of buildings

China's Design Standard for Energy Efficiency of Public Buildings (the Design Standard) is widely used in the design phase to regulate the energy efficiency of physical assets (envelope, lighting, HVAC) in buildings. However, the standard does not consider many important factors that influence the actual energy use in buildings, and this can lead to gaps between the design estimates and actual energy consumption. To achieve the national energy savings targets defined in the strategic 12th Five-Year Plan, China developed the first standard for energy consumption of buildings GB/T51161-2016 (the Consumption Standard). This study provides an overview of the Consumption Standard, identifies its strengths and weaknesses, and recommends future improvements. The analysis and discussion of the constraint value and the leading value, two key indicators of the energy use intensity, provide insight into the intent and effectiveness of the Consumption Standard. The results indicated that consistency between China's Design Standard GB 50189-2015 and the Consumption Standard GB/T51161-2016 could be achieved if the Design Standard used the actual building operations and occupant behavior in calculating the energy use in Chinese buildings. The development of an outcome-based code in the U.S. was discussed in comparison with China's Consumption Standard, and this revealed the strengths and challenges associated with implementing a new compliance method based on actual energy use in buildings in the U.S. Overall, this study provides important insights into the latest developments of actual consumption-based building energy standards, and this information should be valuable to building designers and energy policy makers in China and the U.S.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Photon counting with intensified charge coupled device (ICCD) – I. In-depth detector characterization

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Systematic computational study of oxide adsorption properties for applications in photocatalytic CO 2 reduction

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The value of human data annotation for machine learning based anomaly detection in environmental systems

Anomaly detection is the process of identifying unexpected data samples in datasets. Automated anomaly detection is either performed using supervised machine learning models, which require a labelled dataset for their calibration, or unsupervised models, which do not require labels. While academic research has produced a vast array of tools and machine learning models for automated anomaly detection, the research community focused on environmental systems still lacks a comparative analysis that is simultaneously comprehensive, objective, and systematic. This knowledge gap is addressed for the first time in this study, where 15 different supervised and unsupervised anomaly detection models are evaluated on 5 different environmental datasets from engineered and natural aquatic systems. To this end, anomaly detection performance, labelling efforts, as well as the impact of model and algorithm tuning are taken into account. As a result, our analysis reveals the relative strengths and weaknesses of the different approaches in an objective manner without bias for any particular paradigm in machine learning. Most importantly, our results show that expert-based data annotation is extremely valuable for anomaly detection based on machine learning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

High-Performance Near-Infrared Quantum Emission from Color Centers in hBN

Color centers hosted in hexagonal boron nitride (hBN) have emerged as a highly promising platform for single-photon emission and spin-photon technologies relevant to quantum communication and quantum networking. As a wide bandgap van der Waals material, hBN can host optically active quantum defects across a broad spectral range. Here, we demonstrate a simple and scalable oxygen-plasma process that reproducibly creates single quantum emitters in hBN with blinking-free zero-phonon lines (ZPLs) spanning near-infrared (NIR) from 700 up to 971 nm. These emitters combine MHz-level brightness, single-photon purity up to 99.9%, and ultranarrow cryogenic line widths down to 2.7 GHz under quasi-resonant excitation, placing them in a particularly attractive regime for quantum photonics. Photostability measurements further reveal resistance to photobleaching, subnanometer spectral stability over long time scales, and near-shot-noise-limited intensity fluctuations. Analysis of the phonon sidebands shows weak vibronic coupling and ZPL-dominated emission, with Debye–Waller factors approaching 50%. Control experiments together with elemental mapping support oxygen incorporation as a necessary ingredient in activating the NIR emitter population, while first-principles calculations identify O N V N and O N V N H as the leading defect candidates. These results establish a high-performance NIR quantum-emitter platform in hBN for free-space quantum networking and future integrated quantum-photonic architectures.

2D materials↗
DOE OSTI2015

Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type) semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature, indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The study of electronic structure and properties of silicene for gas sensor application

In this study, we investigated the adsorption of gas molecules (H{sub 2}S, CO) on pristine silicene using first principles calculation. The structure, electronic properties, and adsorption energy of H{sub 2}S,CO/silicene are discussed thoroughly. We found that the pristine silicenewith low buckling structure is the most stable as compared with planar and high buckling structures. Silicene was able to detect a gas molecule which can be observed according tothe density of states analysis. Though a gas molecule adsorbed weakly, the electronic properties of the low buckling pristine silicene changed from semi-metal (zero band gap) to semiconductor. The adsorption energy of H{sub 2}S and CO on silicene is 0.075 eV and 0.06 eV, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Photoreflectance study of the near-band-edge transitions of chemical vapor deposition-grown mono- and few-layer MoS{sub 2} films

Room-temperature photoreflectance (PR) and reflectance (R) spectroscopy are utilized to investigate the near-band-edge transitions of molybdenum disulfide (MoS{sub 2}) thin films grown on sapphire substrates by a hot-wall chemical vapor deposition system. The layer thickness and optical properties of the MoS{sub 2} thin films are confirmed by Raman spectroscopy, atomic force microscope, and photoluminescence (PL) analysis. The B exciton shows relatively weak PL intensity in comparing with the A exciton even for monolayer MoS{sub 2} films. In the R spectrum of few‐layer MoS{sub 2}, it is not possible to clearly observe exciton related features. The PR spectra have two sharp, derivative-like features on a featureless background. Throughout the PR lineshape fitting, the transition energies are designated as the A and B excitons at the K-point of the Brillouin zone, but at room temperature there seems to be no distinguishable feature corresponding to an H‐point transition for the mono- and few-layer MoS{sub 2} films unlike in bulk. These transition energies are slightly larger than those obtained by PL, which is attributed to the Stokes shifts related to doping level. The obtained values of valence-band spin-orbit splitting are in good agreement with those from other experimental methods. By comparing the PR lineshapes, the dominant modulation mechanism is attributed to variations of the exciton transition energies due to change in the built-in electric field. On the strength of this study, PR spectroscopy is demonstrated as a powerful technique for characterizing the near-band-edge transitions of MoS{sub 2} from monolayer to bulk.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Cosmology with the Roman Space Telescope – Synergies with CMB lensing

ABSTRACT We explore synergies between the Nancy Grace Roman Space Telescope and CMB lensing data to constrain dark energy and modified gravity scenarios. A simulated likelihood analysis of the galaxy clustering and weak lensing data from the Roman Space Telescope High Latitude Survey combined with CMB lensing data from the Simons Observatory is undertaken, marginalizing over important astrophysical effects and calibration uncertainties. Included in the modelling are the effects of baryons on small-scale clustering, scale-dependent growth suppression by neutrinos, as well as uncertainties in the galaxy clustering biases, in the intrinsic alignment contributions to the lensing signal, in the redshift distributions, and in the galaxy shape calibration. The addition of CMB lensing roughly doubles the dark energy figure-of-merit from Roman photometric survey data alone, varying from a factor of 1.7 to 2.4 improvement depending on the particular Roman survey configuration. Alternatively, the inclusion of CMB lensing information can compensate for uncertainties in the Roman galaxy shape calibration if it falls below the design goals. Furthermore, we report the first forecast of Roman constraints on a model-independent structure growth, parametrized by σ8(z), and on the Hu-Sawicki f(R) gravity as well as an improved forecast of the phenomenological (Σ0, μ0) model. We find that CMB lensing plays a crucial role in constraining σ8(z) at z > 2, with percent-level constraints forecasted out to z = 4. CMB lensing information does not improve constraints on the f(R) model substantially. It does, however, increase the (Σ0, μ0) figure-of-merit by a factor of about 1.5.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Impact of survey spatial variability on galaxy redshift distributions and the cosmological 3 × 2-point statistics for the Rubin Legacy Survey of Space and Time (LSST)

We investigate the impact of spatial survey non-uniformity on the galaxy redshift distributions for forthcoming data releases of the Rubin Observatory Legacy Survey of Space and Time (LSST). Specifically, we construct a mock photometry data set degraded by the Rubin OpSim observing conditions, and estimate photometric redshifts of the sample using a template-fitting photo-z estimator, BPZ, and a machine learning method, FlexZBoost. We select the Gold sample, defined as $i\lt 25.3$ for 10 yr LSST data, with an adjusted magnitude cut for each year and divide it into five tomographic redshift bins for the weak lensing lens and source samples. We quantify the change in the number of objects, mean redshift, and width of each tomographic bin as a function of the coadd i-band depth for 1-yr (Y1), 3-yr (Y3), and 5-yr (Y5) data. In particular, Y3 and Y5 have large non-uniformity due to the rolling cadence of LSST, hence provide a worst-case scenario of the impact from non-uniformity. We find that these quantities typically increase with depth, and the variation can be $10\!-\!40~{{\rm per\ cent}}$ at extreme depth values. Using Y3 as an example, we propagate the variable depth effect to the weak lensing $3\times 2$ pt analysis, and assess the impact on cosmological parameters via a Fisher forecast. We find that galaxy clustering is most susceptible to variable depth, and non-uniformity needs to be mitigated below 3 per cent to recover unbiased cosmological constraints. There is little impact on galaxy–shear and shear–shear power spectra, given the expected LSST Y3 noise.

cosmology↗
DOE OSTI2016

Cross-correlation of gravitational lensing from DES Science Verification data with SPT and Planck lensing

We measure the cross-correlation between weak lensing of galaxy images and of the cosmic microwave background (CMB). The effects of gravitational lensing on different sources will be correlated if the lensing is caused by the same mass fluctuations. We use galaxy shape measurements from 139 deg(2) of the Dark Energy Survey (DES) Science Verification data and overlapping CMB lensing from the South Pole Telescope (SPT) and Planck. The DES source galaxies have a median redshift of z(med) similar to 0.7, while the CMB lensing kernel is broad and peaks at z similar to 2. The resulting cross-correlation is maximally sensitive to mass fluctuations at z similar to 0.44. Assuming the Planck 2015 best-fitting cosmology, the amplitude of the DESxSPT cross-power is found to be A(SPT) = 0.88 +/- 0.30 and that from DESxPlanck to be A(Planck) = 0.86 +/- 0.39, where A = 1 corresponds to the theoretical prediction. These are consistent with the expected signal and correspond to significances of 2.9 sigma and 2.2 sigma, respectively. We demonstrate that our results are robust to a number of important systematic effects including the shear measurement method, estimator choice, photo-z uncertainty and CMB lensing systematics. We calculate a value of A = 1.08 +/- 0.36 for DESxSPT when we correct the observations with a simple intrinsic alignment model. With three measurements of this cross-correlation now existing in the literature, there is not yet reliable evidence for any deviation from the expected LCDM level of cross-correlation. We provide forecasts for the expected signal-to-noise ratio of the combination of the five-year DES survey and SPT-3G.

Kirk, D.↗
DOE OSTI2016

The DES Science Verification weak lensing shear catalogues

Here, we present weak lensing shear catalogues for 139 square degrees of data taken during the Science Verification (SV) time for the new Dark Energy Camera (DECam) being used for the Dark Energy Survey (DES). We also describe our object selection, point spread function estimation and shear measurement procedures using two independent shear pipelines, IM3SHAPE and NGMIX, which produce catalogues of 2.12 million and 3.44 million galaxies, respectively. Furthermore, we detail a set of null tests for the shear measurements and find that they pass the requirements for systematic errors at the level necessary for weak lensing science applications using the SV data. Finally, we discuss some of the planned algorithmic improvements that will be necessary to produce sufficiently accurate shear catalogues for the full 5-yr DES, which is expected to cover 5000 square degrees.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Survey geometry and the internal consistency of recent cosmic shear measurements

We explore the impact of an update to the typical approximation for the shape noise term in the analytic covariance matrix for cosmic shear experiments that assumes the absence of survey boundary and mask effects. We present an exact expression for the number of galaxy pairs in this term based on the survey mask, which leads to more than a factor of three increase in the shape noise on the largest measured scales for the Kilo-Degree Survey (KiDS-450) real-space cosmic shear data. We compare the result of this analytic expression to several alternative methods for measuring the shape noise from the data and find excellent agreement. This update to the covariance resolves any internal model tension evidenced by the previously large cosmological best-fitting χ 2 for the KiDS-450 cosmic shear data. The best-fitting χ 2 is reduced from 161 to 121 for 118 degrees of freedom. We also apply a correction to how the multiplicative shear calibration uncertainty is included in the covariance. This change shifts the inferred amplitude of the correlation function to higher values. In conclusion, we find that this improves agreement of the KiDS-450 cosmic shear results with Dark Energy Survey Year 1 and Planck results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Survey geometry and the internal consistency of recent cosmic shear measurements

Here, we explore the impact of an update to the typical approximation for the shape noise term in the analytic covariance matrix for cosmic shear experiments that assumes the absence of survey boundary and mask effects. We present an exact expression for the number of galaxy pairs in this term based on the the survey mask, which leads to more than a factor of three increase in the shape noise on the largest measured scales for the Kilo-Degree Survey (KIDS-450) real-space cosmic shear data. We compare the result of this analytic expression to several alternative methods for measuring the shape noise from the data and find excellent agreement. This update to the covariance resolves any internal model tension evidenced by the previously large cosmological best-fit $\chi^2$ for the KiDS-450 cosmic shear data. The best-fit $\chi^2$ is reduced from 161 to 121 for 118 degrees of freedom. We also apply a correction to how the multiplicative shear calibration uncertainty is included in the covariance. This change, along with a previously known update to the reported effective angular values of the data vector, jointly shift the inferred amplitude of the correlation function to higher values. Lastly, we find that this improves agreement of the KiDS-450 cosmic shear results with Dark Energy Survey Year 1 and Planck results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Simons Observatory: Combining cross-spectral foreground cleaning with multitracer B -mode delensing for improved constraints on inflation

The Simons Observatory (SO), due to start full science operations in early 2025, aims to set tight constraints on inflationary physics by inferring the tensor-to-scalar ratio r from measurements of cosmic microwave background (CMB) polarization B-modes. Its nominal design including three small-aperture telescopes (SATs) targets a precision σ⁡(r = 0) ≤ 0.003 without delensing. Achieving this goal and further reducing uncertainties requires a thorough understanding and mitigation of other large-scale B-mode sources such as Galactic foregrounds and weak gravitational lensing. We present an analysis pipeline aiming to estimate r by including delensing within a cross-spectral likelihood, and demonstrate it for the first time on SO-like simulations accounting for various levels of foreground complexity, inhomogeneous noise and partial sky coverage. As introduced in an earlier SO delensing paper, lensing B-modes are synthesized using internal CMB lensing reconstructions as well as Planck-like cosmic infrared background maps and LSST-like galaxy density maps. We then extend SO’s power-spectrum-based foreground-cleaning algorithm to include all auto- and cross-spectra between the lensing template and the SAT B-modes in the likelihood function. This allows us to constrain r and the parameters of our foreground model simultaneously. Within this framework, we demonstrate the equivalence of map-based and cross-spectral delensing and use it to motivate an optimized pixel-weighting scheme for power spectrum estimation. We start by validating our pipeline in the simplistic case of uniform foreground spectral energy distributions. In the absence of primordial B-modes, we find that the 1⁢σ statistical uncertainty on r, σ⁡(r), decreases by 37% as a result of delensing. Tensor modes at the level of r = 0.01 are successfully detected by our pipeline. Even when using more realistic foreground models including spatial variations in the dust and synchrotron spectral properties, we obtain unbiased estimates of r both with and without delensing by employing the moment-expansion method. In this case, uncertainties are increased due to the higher number of model parameters, and delensing-related improvements range between 27% and 31%. These results constitute the first realistic assessment of the delensing performance at SO’s nominal sensitivity level.

79 ASTRONOMY AND ASTROPHYSICS↗