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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations

We recently proposed Domain Separated Density Functional Theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. Here, this work discusses the application of DS-DFT to the computation of transition-state energy barriers and optical absorption spectra. We considered several hydrogen abstraction reactions and optical spectra of molecule/metal cluster systems, including the absorption of individual species such as carbon monoxide, methane, and molecular hydrogen to a Li6 cluster. We present and discuss two domain-separated methods: i), the screened-density approximation (SDA), and, ii), linearly weighted exchange (LWE). We find that SDA, which is applied as a hybridization based on atomic domains, could be useful to computing energy barriers, whereas LWE is suited for the analysis of electronic properties such as ground-state gaps, excitation energies, and oscillator strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tuning the Coordination Environment of Rh Single Atoms on Highly Dispersed Reducible Oxides for Enhanced Reverse Water-Gas Shift Performance

Controlling the dynamic mobility of catalyst surface active sites and their interactions with the surrounding environment is critical in generating active surfaces that directly influence the catalytic activity and selectivity. Here, we report a strategy for tailoring the dispersion and electronic environment of single atom Rh catalysts by decorating the alumina support with highly dispersed (HD) cerium and molybdenum oxides. The resulting catalysts exhibit markedly different behavior in the Reverse Water Gas Shift (RWGS) reaction. In particular, Rh/MoOx(HD)/Al2O3 maintains atomically dispersed Rh even at elevated temperatures (up to 400 °C), achieving CO selectivity of up to 100% and resists sintering via the formation of a newly developed structure featuring Rh single atoms embedded in MoOx clusters. In situ spectroscopy and microscopy analyses confirm the stabilization of Rh and the dynamic evolution of Rh–Mo coordination under reaction conditions. Our findings highlight the power of support modification in steering active site structure and activity, offering a pathway toward enhanced and tunable single atom catalysts for CO2 valorization.

CO selectivity↗
DOE OSTI2024

Exploring charge transport dynamics in a cryogenic P-type germanium detector

Abstract This study explores the dynamics of charge transport within a cryogenic P-type Ge particle detector, fabricated from a crystal cultivated at the University of South Dakota. By subjecting the detector to cryogenic temperatures and an Am-241 source, we observe evolving charge dynamics and the emergence of cluster dipole states, leading to the impact ionization process at 40 mK. Our analysis focuses on crucial parameters: the zero-field cross-section of cluster dipole states and the binding energy of these states. For the Ge detector in our investigation, the zero-field cross-section of cluster dipole states is determined to be 8.45 × 10 −11 ± 4.22 × 10 −12 cm 2 . Examination of the binding energy associated with cluster dipole states, formed by charge trapping onto dipole states during the freeze-out process, reveals a value of 0.034 ± 0.0017 meV. These findings shed light on the intricate charge states influenced by the interplay of temperature and electric field, with potential implications for the sensitivity in detecting low-mass dark matter.

Physics↗
DOE OSTI2024

Synchronization and Rebound Effects in Residential Loads

Increasing fuel prices and capacity investment deferral place an increasing demand for peak reduction from distribution level systems. Residential and commercial devices, such as HVAC systems and water heaters, are increasingly involved in load control programs, and their use may generate synchronization and rebound effects, such as artificial peaks caused by device optimization. While there have been concerns over device synchronization, few studies quantify the extent of this effect with numerical values. In this study, we attempt to investigate whether control efforts result in device synchronization or rebound effects. We focus on three clustering methods – Ward’s clustering, Euclidean K-means, and Density-based spatial clustering of applications with noise – to evaluate the extent of synchronization of a fleet of water heaters and HVAC systems in Atlanta, Georgia. Our findings show that synchronization and rebound effects are present in the neighborhood’s water heaters, but none were found in the HVAC systems. Further, high usage water heaters are more susceptible to synchronization and rebound effects.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Bottom-up design of actinide materials from molecular clusters: Demonstration of a general-purpose simulation capability leveraging machine-learned atomic potentials

Actinide thin-film coatings such as uranium dioxide (UO 2 ) play an important role in nuclear reactors and other mission-relevant applications, but realization of their potential requires a deep fundamental understanding of the chemical vapor deposition (CVD) processes used for their growth. The slow experimental progress can be attributed, in part, to the standard safety guidelines associated with handling uranium byproducts, which are often corrosive, toxic, and radioactive. Accurate simulation techniques, when used in concert with experiment, can improve laboratory safety, material durability, and deliverable timeframes. However, state-of-the-art computational methods are either insufficiently accurate or intractably expensive. To remedy this situation, in this project we suggested a machine-learning (ML) accelerated workflow for simulating molecular clustering toward deposition. As a benchmark test case, we considered molecular clustering in steam and assessed independent components of our workflow by comparing with measured thermodynamic properties of water. After analyzing each component individually and finding no fundamental barrier to realization of the workflow, we attempted to integrate the ML component, a Sandia-developed tool called FitSNAP. As this was the first application of FitSNAP to atoms and molecules in the gas phase at Sandia, the method required more fitting data than was originally anticipated. Systematic improvements were made by including in the fit data diatomic potentials, molecular single-bond-breaking curves, and symmetry-constrained intermolecular potentials. We concluded that our strategy provides a feasible pathway toward modeling CVD and related processes, but that extensive training data must be generated before it can be of practical use.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cuticular wax profiling of Populus trichocarpa and P. balsamifera reveals surface similarities with underlying differences

Cuticular waxes are a mixture of hydrophobic components protecting plant tissues from the environment. Populus trichocarpa and P. balsamifera are closely-related tree species with broad North American distribution; however, variation in their cuticular wax composition across their range remained poorly understood. To address this gap, stem and leaf waxes from both species across three developmental stages were profiled by gas chromatography-mass spectrometry. A core set of compounds shared across tissues, accessions, and developmental stages was detected, as well as tissue- or species-specific constituents such as phenolics and alkenes. Phenolic-derived compounds were more prevalent at early stages of development compared to the predominantly aliphatic composition of mature tissues. Moreover, early stage leaves also showed enhanced protection from desiccation and oxidative stress in a subset of accessions. Alkenes, found exclusively in leaves, segregated the poplar accessions into alkene-producing and alkene-lacking phenotypes. GWAS analysis of 174 P. trichocarpa accessions identified a region on chromosome 10 containing a tandem cluster of ketoacyl CoA synthases associated with alkene accumulation in P. trichocarpa , which was not significantly associated in 133 P. balsamifera individuals examined. These findings reveal dynamic, developmentally regulated, and species-specific variation in poplar wax profiles. Understanding these chemical traits offers new opportunities to develop Populus varieties with enhanced environmental resilience and adaptive potential.

GWAS↗
DOE OSTI2023

Machine Learning for Geothermal Resource Exploration in the Tularosa Basin, New Mexico

Geothermal energy is considered an essential renewable resource to generate flexible electricity. Geothermal resource assessments conducted by the U.S. Geological Survey showed that the southwestern basins in the U.S. have a significant geothermal potential for meeting domestic electricity demand. Within these southwestern basins, play fairway analysis (PFA), funded by the U.S. Department of Energy’s (DOE) Geothermal Technologies Office, identified that the Tularosa Basin in New Mexico has significant geothermal potential. This short communication paper presents a machine learning (ML) methodology for curating and analyzing the PFA data from the DOE’s geothermal data repository. The proposed approach to identify potential geothermal sites in the Tularosa Basin is based on an unsupervised ML method called non-negative matrix factorization with custom k-means clustering. This methodology is available in our open-source ML framework, GeoThermalCloud (GTC). Using this GTC framework, we discover prospective geothermal locations and find key parameters defining these prospects. Our ML analysis found that these prospects are consistent with the existing Tularosa Basin’s PFA studies. This instills confidence in our GTC framework to accelerate geothermal exploration and resource development, which is generally time-consuming.

15 GEOTHERMAL ENERGY↗
NASA NTRS2001

Amyloplasts that sediment in protonemata of the moss Ceratodon purpureus are nonrandomly distributed in microgravity

Little is known about whether or how plant cells regulate the position of heavy organelles that sediment toward gravity. Dark-grown protonemata of the moss Ceratodon purpureus displays a complex plastid zonation in that only some amyloplasts sediment along the length of the tip cell. If gravity is the major force determining the position of amyloplasts that sediment, then these plastids should be randomly distributed in space. Instead, amyloplasts were clustered in the subapical region in microgravity. Cells rotated on a clinostat on earth had a roughly similar non-random plastid distribution. Subapical clusters were also found in ground controls that were inverted and kept stationary, but the distribution profile differed considerably due to amyloplast sedimentation. These findings indicate the existence of as yet unknown endogenous forces and mechanisms that influence amyloplast position and that are normally masked in stationary cells grown on earth. It is hypothesized that a microtubule-based mechanism normally compensates for g-induced drag while still allowing for regulated amyloplast sedimentation.

Non-NASA Center↗
NASA NTRS2008

An Eccentric Binary Millisecond Pulsar in the Galactic Plane

Binary pulsar systems are superb probes of stellar and binary evolution and the physics of extreme environments. In a survey with the Arecibo telescope, we have found PSR J1903+0327, a radio pulsar with a rotational period of 2.15 milliseconds in a highly eccentric (e = 0.44) 95-day orbit around a solar mass (M.) companion. Infrared observations identify a possible main-sequence companion star. Conventional binary stellar evolution models predict neither large orbital eccentricities nor main-sequence companions around millisecond pulsars. Alternative formation scenarios involve recycling a neutron star in a globular cluster, then ejecting it into the Galactic disk, or membership in a hierarchical triple system. A relativistic analysis of timing observations of the pulsar finds its mass to be 1.74 +/- 0.04 Solar Mass, an unusually high value.

Champion, David J.↗
NASA NTRS2022

Rotation of Low-mass Stars in Upper Centaurus-Lupus and Lower Centaurus-Crux with TESS

We present stellar rotation rates derived from Transiting Exoplanet Survey Satellite (TESS) light curves for stars in Upper Centaurus–Lupus (UCL; ∼136 pc, ∼16 Myr) and Lower Centaurus–Crux (LCC; ∼115 pc, ∼17 Myr). We find spot-modulated periods (P) for ∼90% of members. The range of light-curve and periodogram shapes echoes that found for other clusters with K2, but fewer multiperiod stars may be an indication of the different noise characteristics of TESS, or a result of the source selection methods here. The distribution of P as a function of color as a proxy for mass fits nicely in between that for both older and younger clusters observed by K2, with fast rotators being found among both the highest and lowest masses probed here, and a well-organized distribution of M-star rotation rates. About 13% of the stars have an infrared excess, suggesting a circumstellar disk; this is well matched to expectations, given the age of the stars. There is an obvious pileup of disked M stars at P ∼ 2 days, and the pileup may move to shorter P as the mass decreases. There is also a strong concentration of disk-free M stars at P ∼ 2 days, hinting that perhaps these stars have recently freed themselves from their disks. Exploring the rotation rates of stars in UCL/LCC has the potential to help us understand the beginning of the end of the influence of disks on rotation, and the timescale on which stars respond to unlocking.

L M Rebull↗
DOE OSTI2020

Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support

As a first step toward the rational design of Co-based catalysts with a higher activity and selectivity, we determine how one can activate a C-O bond at the interface between a metal oxide cluster and a Co(0001) support. The hypothesis here is that the metal ions in metal oxide clusters on a Co(0001) support enhance the adsorption of CO and weaken the C-O bond strength, which can then facilitate the dissociation of the CO reactant. To test this hypothesis, we developed three computational models of Ti4O8/Co(0001), Zr4O8/Co(0001), and Mn8O8/Co(0001). We quantify the CO adsorption behavior at the interface sites between an oxide cluster and the Co(0001) support as well as the corresponding IR spectra. We correlate the computed CO stretch frequencies with their CO adsorption energies, as well as the CO stretch frequency with the C-O bond length, and related these findings to the changes in the chemical bonding in the bound CO. The interface is the most favorable site for CO adsorption. Adsorption results in an increase of the C-O bond length and a decrease in its vibrational frequency. From a chemical bonding analysis, the bond order in CO at this site drops from 3 (in the gas phase) to 1. This decrease in bond order is a necessary precursor stage for CO dissociation. The experimental measurements of the corresponding FTIR spectra support this point. The favorability of CO adsorption at the interface sites is due to an electron transfer from the metal ion in the metal oxide cluster to the O atom in CO. We establish a linear relationship between C-O bond length and CO frequency and this relationship is found to be independent of the support, type of metal oxide cluster, or the adsorption site.

Fischer-Tropsch Synthesis, Heterogeneous Catalysis↗
DOE OSTI2025

Genesis and atomic structure of the charge density wave phase of 1T-VSe 2

Using variable temperature total x-ray scattering, we study the emergence of charge density wave (CDW) order in the archetypal transition-metal dichalcogenide (TMDC) 1⁢𝑇−VSe 2 . Here, we find that a CDW precursor phase (PF) appears at 𝑇 CDW⁡(PF) of 200(5) K, where V and Se atoms experience in- and out-of-plane static displacements from their position in the undistorted lattice, respectively. The displacements increase with decreasing temperature and a little-known superstructure of V triatomic clusters emerges below 𝑇 CDW⁡(3⁢D) of 100(5) K, where three-dimensional CDW order sets in. Concurrently, Se atoms form less well-defined dimers. Thus, similarly to other TMDCs, 1⁢𝑇−VSe 2 appears to exhibit a two-step CDW transition. The finding underlines the key contribution of lattice distortions to the emergence of CDW order in 1⁢𝑇−VSe 2 and generally in TMDCs.

36 MATERIALS SCIENCE↗
NASA NTRS1993

A CCD color-magnitude diagram for the globular cluster IC 4499

A color-magnitude diagram (CMD) based on CCD observations in B and V is presented for the Galactic globular cluster IC 4499. The CMD reaches the main-sequence turnoff and reveals a horizontal branch (HB) similar to that of M3 in morphology; however, RR Lyrae variables compose 68 percent of the HB stars in IC 4499. We find V(HB) = 17.68 +/- 0.03 mag and, after adopting a metal abundance of (Fe/H)=- 1.65 +/- 0.10, derive a reddening of E(B-V) = 0.15 +/- 0.03 using the color of the red giant branch. We show that the (B-V) color extent of the IC 4499 HB is significantly smaller than that of M3 and NGC 3201. In particular, the red HBs of these clusters appear morphologically indistinguishable, whereas the blue HBs of M3 and NGC 3201 are more extended than that of IC 4499. If this difference is due to a variation in the mass range along the blue HB, we estimate that, in the mean, stars on the blue HB of IC 4499 are at least roughly 0.02 solar mass more massive than similar stars in M3 and NGC 3201.

Sarajedini, Ata↗
NASA NTRS1995

On the luminosity function, lifetimes, and origin of blue stragglers in globular clusters

We compute theoretical evolutionary tracks of blue stragglers created by mergers. Two formation scenarios are considered: mergers of primordial binaries, and stellar collisions. These two scenarios predict strikingly different luminosity functions, which are potentially distinguishable observationally. Tabulated theoretical luminosity functions and lifetimes are presented for blue stragglers formed under a variety of input conditions. We compare our results with observations of the blue straggler sequences in 47 Tucanae and M3. In the case of 47 Tuc, the luminosity function and the formation rate are compatible with the hypothesis that the blue stragglers formed through the collision of single stars. Mergers of primordial binaries are only marginally cosistent with the data, and a significant enhancement of the collision cross section by binary-single-star encounters appears to be ruled out. In the case of M3, we find that the innermost blue stragglers have a luminosity function significantly different from that of the outer stragglers, thus confirming earlier suggestions that there are two distinct populations of blue stragglers in this cluster. The inner stragglers are preferentially brighter and bluer, as would be expected if they were made by collisions, but there are so many of them that the collision rate would need to be enhanced by interactions involving wide binaries. The luminosity function of the outer stragglers is almost identical to the predictions of mergers from primordial binaries and is inconsistent with the collision hypothesis.

Bailyn, Charles D.↗
NASA NTRS2023

The Hydrological Cycle and Ocean Circulation of the Maritime Continent in the Mid-Pliocene: Results From PlioMIP2

The Maritime Continent (MC) forms the western boundary of the tropical Pacific Ocean, and relatively small changes in this region can impact the climate locally and remotely. In the mid-Piacenzian warm period of the Pliocene (mPWP; 3.264 to 3.025 Ma) atmospheric CO2 concentrations were ∼ 400 ppm, and the subaerial Sunda and Sahul shelves made the land–sea distribution of the MC different to today. Topographic changes and elevated levels of CO2, combined with other forcings, are therefore expected to have driven a substantial climate signal in the MC region at this time. By using the results from the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2), we study the mean climatic features of the MC in the mPWP and changes in Indonesian Throughflow (ITF) with respect to the preindustrial. Results show a warmer and wetter mPWP climate of the MC and lower sea surface salinity in the surrounding ocean compared with the preindustrial. Furthermore, we quantify the volume transfer through the ITF; although the ITF may be expected to be hindered by the subaerial shelves, 10 out of 15 models show an increased volume transport compared with the preindustrial. In order to avoid undue influence from closely related models that are present in the PlioMIP2 ensemble, we introduce a new metric, the multi-cluster mean (MCM), which is based on cluster analysis of the individual models. We study the effect that the choice of MCM versus the more traditional analysis of multi-model mean (MMM) and individual models has on the discrepancy between model results and data. We find that models, which reproduce modern MC climate well, are not always good at simulating the mPWP climate anomaly of the MC. By comparing with individual models, the MMM and MCM reproduce the preindustrial sea surface temperature (SST) of the reanalysis better than most individual models and produce less discrepancy with reconstructed sea surface temperature anomalies (SSTA) than most individual models in the MC. In addition, the clusters reveal spatial signals that are not captured by the MMM, so that the MCM provides us with a new way to explore the results from model ensembles that include similar models.

Hydrological cycle↗
DOE OSTI2025

Effects of Subhalos on Interpreting Highly Magnified Sources Near Lensing Caustics

Large magnification factors near gravitational lensing caustics of galaxy-cluster lenses allow the study of individual stars or compact stellar associations at cosmological distances. We study how the presence of sub-galactic subhalos, an inevitable consequence of cold dark matter, can alter the property of caustics and hence change the interpretation of highly magnified sources that lie atop them. First, we consider a galaxy-cluster halo populated with subhalos sampled from a realistic subhalo mass function calibrated to N-body simulations. Then, we compare a semianalytical approximation and an adaptive ray-shooting method that we employ to quantify the property of the caustics. As a case study, we investigate Earendel, a z = 6.2 candidate of magnified single- or multiple-star system with a lone lensed image atop the critical curve in the Sunrise Arc. We find that the source size constraint (≲0.3 pc) previously derived from macrolens models should be relaxed by a factor of a few to 10 when subhalos are accounted for, therefore allowing the possibility of a compact star cluster. The subhalos could introduce an astrometric perturbation that is ≲0$^{"}_{.}$5, which does not contradict observation. These conclusions are largely robust to changes in the subhalo population. Subhalos therefore should be seriously accounted for when interpreting the astrophysical nature of similar highly magnified sources uncovered in recent high-z observations.

Caustic curve↗
DOE OSTI2020

Additive-assisted synthesis and optoelectronic properties of (CH 3 NH 3 ) 4 Bi 6 I 22

Hybrid organic-inorganic halides containing Bi and Sb generally exhibit higher stability and lower toxicity compared to Pb analogues. Here, in this work, synthesis, crystal and electronic structures and optical properties of a brand-new methylammonium bismuth iodide, (MA) 4 Bi 6 I 22 (MA + = CH 3 NH 3 + ), are reported. Interestingly, we find that the presence of the HgI2 is necessary for the targeted preparation of (MA) 4 Bi 6 I 22 . (MA) 4 Bi 6 I 22 contains isolated [Bi 6 I 22 ] 4- clusters made of six edge-sharing octahedral BiI6 units, which are separated by MA + cations in its 0D crystal structure. A relatively low optical band gap of 1.9 eV was estimated for (MA) 4 Bi 6 I 22 based on diffuse reflectance measurements. An intense photoluminescence peak emerges at 636 nm at low temperatures that supports the assigned band gap value. Electronic structure calculations show the presence of flat bands in the valence and conduction bands, consistent with the low-dimensional structure of (MA) 4 Bi 6 I 22 , and slightly indirect nature of the bandgap. Our findings suggest that the use of facilitator moieties such as HgI 2 may provide a pathway to obtaining alternative methylammonium bismuth iodides to (MA) 3 Bi 2 I 9 .

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

Why are we still using 3D masses for cluster cosmology?

ABSTRACT The abundance of clusters of galaxies is highly sensitive to the late-time evolution of the matter distribution, since clusters form at the highest density peaks. However, the 3D cluster mass cannot be inferred without deprojecting the observations, introducing model-dependent biases and uncertainties due to the mismatch between the assumed and the true cluster density profile and the neglected matter along the sightline. Since projected aperture masses can be measured directly in simulations and observationally through weak lensing, we argue that they are better suited for cluster cosmology. Using the Mira–Titan suite of gravity-only simulations, we show that aperture masses correlate strongly with 3D halo masses, albeit with large intrinsic scatter due to the varying matter distribution along the sightline. Nonetheless, aperture masses can be measured ≈2–3 times more precisely from observations, since they do not require assumptions about the density profile and are only affected by the shape noise in the weak lensing measurements. We emulate the cosmology dependence of the aperture mass function directly with a Gaussian process. Comparing the cosmology sensitivity of the aperture mass function and the 3D halo mass function for a fixed survey solid angle and redshift interval, we find the aperture mass sensitivity is higher for Ωm and $w_a$, similar for σ8, ns, and $w_0$, and slightly lower for h. With a carefully calibrated aperture mass function emulator, cluster cosmology analyses can use cluster aperture masses directly, reducing the sensitivity to model-dependent mass calibration biases and uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗