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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Lithium Abundances in the Young Open Cluster IC 2602

We have obtained high-resolution spectra for 28 candidate late-type stars in the 30 Myr old cluster IC 2602. NLTE Li abundances have been derived from measured equivalent widths. The log n(Li) - T(sub eff) and log n(Li) - mass distributions for our sample stars have been compared with those of the Pleiades and alpha Persei. Our data show that F stars in the three clusters have the same lithium content, which corresponds to the initial content for Pop. I stars. G and early-K IC 2602 stars are, on average, somewhat more Li-rich than their counterparts in the two slightly older clusters. Finally, the latest-type IC 2602 stars are heavily Li depleted, with their Li content being as low as the lowest measured among the Pleiades. As in the Pleiades and alpha Per, a star-to-star scatter in lithium is observed among 30 Myr old late-K/early-K dwarfs in IC 2602, indicating that this spread develops in the pre-main sequence phases.

Randich, S.↗
DOE OSTI2022

Preparation and Characterization of Model Homotopic Catalysts: Rh Adatoms, Nanoparticles, and Mixed Oxide Surfaces on Fe 3 O 4 (001)

The atomic-level characterization of active sites is essential to understanding the mechanisms behind catalytic reactions. In this study, using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS), we follow the morphological changes of a model Rh catalysts supported on Fe 3 O 4 (001) as a function of temperature and Rh coverage. Here, we identify the preparation conditions leading to model catalysts containing homotopic or nearly homotopic Rh species bound as adatoms, small clusters, substitutional within the Fe 3 O 4 (001), and nanoparticles. Adsorbates such as CO and CO 2 are further subsequently used to characterize the properties of different Rh sites. Using temperature programmed desorption (TPD), we demonstrate that adatoms, clusters, and nanoparticles exhibit high-temperature CO desorption (250-600 K). Strong binding on such sites further allows for CO oxidation to CO 2 via the Mars-van-Krevelen mechanism. In contrast, CO 2 was found to interact weakly with all Rh sites. Differences in desorption temperature enable the use of CO and CO 2 as titration methods for nanoparticles and Fe 3 O 4 (001), respectively. A small quantity of CO 2 was found to be reduced to CO on Rh adatoms and clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Dynamics of Cation-Induced Conformational Changes in Nanometer-Sized Uranyl Peroxide Clusters

Conformational changes of the pyrophosphate (Pp)-functionalized uranyl peroxide nanocluster [(UO 2 ) 24 (O 2 ) 24 (P 2 O 7 ) 12 ] 48– ({U 24 Pp 12 }), dissolved as a Li/Na salt, can be induced by the titration of alkali cations into solution. The most symmetric conformer of the molecule has idealized octahedral ( O h ) molecular symmetry. One-dimensional 31 P NMR experiments provide direct evidence that both K + and Rb + ions trigger an O h -to- D 4 h conformational change within {U 24 Pp 12 }. Variable-temperature 31 P NMR experiments conducted on partially titrated {U 24 Pp 12 } systems show an effect on the rates; increased activation enthalpy and entropy for the D 4 h -to- O h transition is observed in the presence of Rb + compared to K + . Two-dimensional, exchange spectroscopy 31 P NMR revealed that magnetization transfer links chemically unique Pp bridges that are present in the D 4 h conformation and that this magnetization transfer occurs via a conformational rearrangement mechanism as the bridges interconvert between two symmetries. The interconversion is triggered by the departure and reentry of K (or Rb) cations out of and into the cavity of the cluster. This rearrangement allows Pp bridges to interconvert without the need to break bonds. Cs ions exhibit unique interactions with {U 24 Pp 12 } clusters and cause only minor changes in the solution 31 P NMR signatures, suggesting that O h symmetry is conserved. Single-crystal X-ray diffraction measurements reveal that the mixed Li/Na/Cs salt adopts D 2 h molecular symmetry, implying that while solvated, this cluster is in equilibrium with a more symmetric form. Thus, these results highlight the unusually flexible nature of the actinide-based {U 24 Pp 12 } and its sensitivity to countercations in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Cluster-dynamics-based parameterization for sulfuric acid–dimethylamine nucleation: comparison and selection through box and three-dimensional modeling

Clustering of gaseous sulfuric acid (SA) enhanced by dimethylamine (DMA) is a major mechanism for new particle formation (NPF) in polluted atmospheres. However, uncertainty remains regarding the SA–DMA nucleation parameterization that reasonably represents cluster dynamics and is applicable across various atmospheric conditions. This uncertainty hinders accurate three-dimensional (3-D) modeling of NPF and the subsequent assessment of its environmental and climatic impacts. Here we extensively compare different cluster-dynamics-based parameterizations for SA–DMA nucleation and identify the most reliable one through a combination of box model simulations, 3-D modeling, and in situ observations. Results show that the parameterization derived from Atmospheric Cluster Dynamic Code (ACDC) simulations, incorporating the latest theoretical insights (DLPNO-CCSD(T)/aug-cc-pVTZ//ωB97X-D/6-311++G(3df,3pd) level of theory) and adequate representation of cluster dynamics, exhibits dependable performance in 3-D NPF simulation for both winter and summer conditions in Beijing and shows promise for application in diverse atmospheric conditions. Another ACDC-derived parameterization, replacing the level of theory with RI-CC2/aug-cc-pV(T+d)Z//M06-2X/6–311++G(3df,3pd), also performs well in NPF modeling at relatively low temperatures around 280 K but exhibits limitations at higher temperatures due to inappropriate representation of SA–DMA cluster thermodynamics. Additionally, a previously reported parameterization incorporating simplifications is applicable for simulating NPF in polluted atmospheres but tends to overestimate particle formation rates under conditions of elevated temperature (>∼300 K) and low-condensation sink (<∼3×10 -3 s −1 ). Our findings highlight the applicability of the new ACDC-derived parameterization, which couples the latest SA–DMA nucleation theory and holistic cluster dynamics, in 3-D NPF modeling. The ACDC-derived parameterization framework provides a valuable reference for developing parameterizations for other nucleation systems.

Shen, Jiewen↗
NASA NTRS2005

Seeing Red and Shooting Blanks: Study of Red Quasars and Blank X-Ray Sources

A major paper describing the technique and providing a list of 'blanks' was published in the Astrophysical Journal (abstract below). The results revealed a fascinating trove of novel X-ray sources: high redshift clusters of galaxies found efficiently; X-ray absorbed, optically clean AGN, which may be the bright prototypes of Chandra Deep Survey sources; and several with a still unknown nature. Recent XMM-Newton results confirm the existence of this class of X-ray source with much refined positions. During the first year of this project we have made a major discovery. The second 'blanks' X-ray source observed with Chandra was found to be extended. Using Chandra data and ground-based R and K band imaging we estimated this to be a high redshift cluster of galaxies with z approx. 0.85. Spectroscopy agrees with this estimate (z=0.89). This success shows that our method of hunting down 'blank' field X-ray sources is a highly efficient method of finding the otherwise elusive high redshift clusters. With extensive follow-up we should be able to use 'blanks' to make cosmological tests. The paper is now in press in the Astrophysical Journal (abstract below.) The other Chandra source is point-like, showing that there are a variety of 'blank' source types. Other follow-up observations with XMM-Newton, and (newly approved in cycle 2) with Chandra are eagerly awaited. A follow-up paper uses a large amount of supporting data for the remaining blanks. A combination of ROSAT, Chandra and ground based data convincingly identified one of the blanks as a Ultra-luminous X-ray source (ULX) in a spiral galaxy (abstract below). This program resulted in 3 refereed papers in major journals, 4 conference proceedings and a significant fraction of the PhD thesis of Dr. Ilaria Cagnoni. Details of the publications are given.

Oliversen, Ronald↗
DOE OSTI2020

Desulfatiglans anilini Initiates Degradation of Aniline With the Production of Phenylphosphoamidate and 4-Aminobenzoate as Intermediates Through Synthases and Carboxylases From Different Gene Clusters

The anaerobic degradation of aniline was studied in the sulfate-reducing bacterium Desulfatiglans anilini. Our aim was to identify the genes and their proteins that are required for the initial activation of aniline as well as to characterize intermediates of this reaction. Aniline-induced genes were revealed by comparison of the proteomes of D. anilini grown with different substrates (aniline, 4- aminobenzoate, phenol, and benzoate). Most genes encoding proteins that were highly abundant in aniline- or 4-aminobenzoate-grown D. anilini cells but not in phenol- or benzoate-grown cells were located in the putative gene clusters ani (aniline degradation), hcr (4-hydroxybenzoyl-CoA reductase) and phe (phenol degradation). Of these putative gene clusters, only the phe gene cluster has been studied previously. Based on the differential proteome analysis, four candidate genes coding for kinase subunits and carboxylase subunits were suspected to be responsible for the initial conversion of aniline to 4-aminobenzoate. These genes were cloned and overproduced in E. coli. The recombinant proteins were obtained in inclusion bodies but could be refolded successfully. Two subunits of phenylphosphoamidate synthase and two carboxylase subunits converted aniline to 4-aminobenzoate with phenylphosphoamidate as intermediate under consumption of ATP. Only when both carboxylase subunits, one from gene cluster ani and the other from gene cluster phe, were combined, phenylphosphoamidate was converted to 4-aminobenzoate in vitro, with Mn 2+ , K + , and FMN as co-factors. Thus, aniline is degraded by the anaerobic bacterium D. anilini only by recruiting genes for the enzymatic machinery from different gene clusters. We conclude, that D. anilini carboxylates aniline to 4-aminobenzoate via phenylphosphoamidate as an energy rich intermediate analogous to the degradation of phenol to 4-hydroxybenzoate via phenylphosphate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Beyond Energy Efficiency: A clustering approach to embed demand flexibility into building energy benchmarking

The intermittency of carbon-free renewables and the demand changes associated with the widespread push for electrifying the transportation and building sectors provides an opportunity for buildings to go beyond energy efficiency and push towards providing demand flexibility to the electricity grid. The duality of energy efficiency and demand flexibility is necessary for success in a sustainable and reliable energy transition. Current building energy benchmarking models are limited in their ability to integrate concepts of demand flexibility and/or utilize granular smart meter data. Thus, current benchmarking methods are focused annual energy usage and fail to incorporate how the time of use of energy consumption impacts emissions in a quickly changing energy grid. Without a more comprehensive view of energy usage and associated real-time emissions, current benchmarking methods are unlikely to realize the full decarbonization potential of buildings. New emerging data streams provide an opportunity to develop a new generation of benchmarking energy models that embed dimensions of energy efficiency, grid interactivity, and demand flexibility into their analysis. In this paper, we propose a four-step method for embedding grid interactivity and demand flexibility into building benchmarking models that utilizes emerging building and time-series electricity data streams. We first engineer features to produce a mix-type dataset that encompasses many attributes of grid-interactive and efficient buildings, and then we apply K-medoids using Gower's Distance to produce peer-group clusters. We apply the method to a case study of 306 primary and secondary schools in southern California, USA. The results show that the method effectively clusters buildings by attributes of demand flexibility and energy efficiency. The clustering results reveal patterns in inefficient building operations and demand inflexibility at the building peer group level. In conclusion, the interpretation of clusters can serve as an integrated energy efficiency and demand flexibility benchmarking model and inform performance-specific policy targeting for buildings that go beyond traditional efficiency measures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials

Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are limited in terms of the relevant time and length scales associated with mixing phenomena. Here, we show that the many-body MB-nrg potential, designed to reproduce methane–water interactions with coupled cluster accuracy, successfully captures this phenomenon up to 3 GPa and 500 K with varying methane concentrations. Two-phase simulations and long time scales that are required to fully capture the mixing, affordable due to the speed and accuracy of the MBX software, are assessed. Constructing the methane–water equation of state across the phase diagram shows that the stable mixtures are denser than the sum of their parts at a given pressure and temperature. As a result, we find that many-body polarization plays a central role, enhancing the induced dipole moments of methane by 0.20 D during mixing under pressure. Overall, the mixed system adopts a denser state, which involves a significant enthalpic driving force as elucidated by a systematic many-body energy decomposition analysis.

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

Thermoelectric Figure of Merit of a Superatomic Crystal Re 6 Se 8 I 2 Monolayer

Superatomic materials are newly emerging candidates for high-performance thermoelectric (TE) devices due to their intrinsic ultralow thermal conductivities. However, the low TE power factor becomes a huge obstacle to reaching the required the dimensionless figure of merit (ZT) values for practical applications. Here, motivated by the recently synthesized superatomic Re 6 Se 8 I 2 monolayer [J. Am. Chem. Soc. 144, 74 (2022)], we study its superior thermoelectric properties by using density functional theory combined with phonon Boltzmann transport theory and deep potential molecular dynamics. We show that the large mass and anharmonic Re-I bonds introduce strong phonon scattering and result in low lattice thermal conductivity of 1.20 W m -1 K -1 at 300 K, while the strong and harmonic Re-Se network ensures the high TE power factor of 4344 μW m -1 K -2 in b direction for n-type doping. This is an order of magnitude higher than that of other cluster-based materials. Due to the low thermal conductivity and high TE power factor, Re 6 Se 8 I 2 exhibits high ZT values of 1.20 (500 K) and 1.43 (900 K) with n-type doping along the b direction among all the cluster-based thermoelectric materials reported so far.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Unusually large 254 Atoms Counter‐Ion for 5 Atoms [Ge 5 ] 2– Cluster

Abstract . With the attempt to synthesize Nb‐enclosed germanium Zintl cluster ion in ethylenediamine ( en ) / toluene solution, the reaction of K 4 Ge 9 /Na 4 Ge 9 with Nb( mes ) 2 ( mes = mesitylene) gives unexpected 18‐crown‐6 cleavage product of [K 14 Na 2 (NbO 2 ) 2 (C 8 H 16 O 5 ) 8 ](Ge 5 ) ( en ) · solv in the form of very air‐sensitive, light‐brown, plate‐like crystals. This unique compound crystallizes in monoclinic Pn (No. 7) space group, the cleavage of crown linked the 14 potassium, 2 sodium, and 2 niobium atoms into the bulky 2+ charged cation, which balances the [Ge 5 ] 2– anion. This compound represents the rare example of heteronuclear metal alkoxide / Zintl ion hybrid.

Zavalij, Peter Y.↗
DOE OSTI2021

Magnetic structure of triangular lattice compound Tb2Ni0.90Si2.94

AlB 2 -type ternary intermetallic compound Tb 2 Ni 0.90 Si 2.94 (space group P 6=mmm, hP 3, No. 191) was reported to exhibit spin freezing behaviour of the ferromagnetic clusters present in the system below T f = 9:9 K, along with the presence of spatially limited antiferromagnetic phase. In this work, on the basis of variable temperature zero-field neutron diffraction measurements, we have shown that the antiferromagnetic phase transition occurs for the compound below T N ~13 K. Neutron diffraction study indicates ab-plane non-collinear sine-modulated antiferromagnetic ordering of the system with wave vectors of k 1 = [±1/6, ±1/6, 0] and k 2 = [±1/3, ±1/3, 0] down to 1.7 K. The weak and diffuse nature of the magnetic Bragg peaks along with limited coherence length further confirm the short-range nature of the antiferromagnetic phase in this compound.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Many-Body Expansion for Metals: II. Nonadditive Terms in Clusters Composed of Metals with n s 1 , n s 2 , and n s 2 p 1 Configurations

The many-body expansion (MBE) was applied to homometallic and heterometallic trimers of metals with ns 1 , ns 2 , and ns 2 p 1 configurations to investigate its convergence, the magnitude and nature (stabilizing/destabilizing) of the individual terms and seek an understanding of their variation across the different families of clusters. In particular, we examined the series of alkali metals (Li 3 , Na 3 , K 3 , Li 2 Na, LiNa 2 ), alkali metal borides (Li 2 B and LiB 2 ), and alkaline earth metals (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) trimers, as well as sodium clusters Na n , n = 2–5. Here, we found that there is no uniform contribution (stabilizing or destabilizing) across the series in the different families of trimers. For instance, the 2-B term stabilizes the ground states of the Na 3 (doublet), Na 4 (singlet), and Na 5 (doublet) clusters, and the 3-B term destabilizes them; however, the opposite holds for the quartet state of the Li 3 , Li 2 Na, LiNa 2 , and Na 3 clusters (destabilizing 2-B, stabilizing 3-B). Substituting Li with B in the quartet state of Li 3 results in a significant reduction of the 3-B term amounting to 16% (Li 2 B) and 5% (LiB 3 ) of the binding energy. On the contrary, the ground states of the alkaline earth metal clusters (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) are stabilized by the 3-B term, while the 2-B term destabilizes them. Overall, we find that the 3-B terms significantly stabilize the high-spin multiplicity states of the ns 1 configurations and the low-spin states of the ns 2 configurations. Finally, as the size of the metal increases, the contribution of the 3-B term to the binding energy decreases due to the longer metal–metal bond distances.

Alkali metals↗
DOE OSTI2022

Size-Dependent Adsorption and Adhesion Energetics of Ag Nanoparticles on Graphene Films on Ni(111) by Calorimetry

Interest in the use of carbon supports for late transition metal nanoparticle catalysts has expanded rapidly due to the increasing importance of electrocatalysts for clean energy and environmental technologies and the use and storage of renewable electricity. Compared to oxide supports, almost nothing is known about the effect of metal nanoparticle size on the energies of the metal atoms within carbon-supported nanoparticles, yet these energies are crucial for understanding their surface reactivity and sintering kinetics. Here, the growth morphology and adsorption energetics of vapor-deposited Ag onto clean graphene/Ni(111) surfaces have been studied using a combination of single-crystal adsorption calorimetry (SCAC) and He + low-energy ion scattering (LEIS). The differential heat of Ag adsorption is 207 kJ/mol for making ~30 atom Ag particles on graphene terraces at 100 K and 16 kJ/mol higher for making ~9 atom Ag clusters at defect sites at the same temperature. The heat of adsorption increases rapidly with Ag coverage as 3D Ag nanoparticles nucleate and grow in size, asymptotically reaching within 5 kJ/mol of the bulk Ag sublimation enthalpy (285 kJ/mol) by 2 ML. The heats of adsorption and Ag nanoparticle densities from LEIS (~10 16 /m 2 ) were combined to provide the Ag/graphene adhesion energy (E adh = 1.8 J/m 2 in the large-particle limit) and the Ag chemical potential (μ) versus effective particle diameter (D). The Ag chemical potential was well-fitted by μ(D) = (3γ v /M – E adh )(1 + (1.5 nm)/D)(2V m /D), where γ v /M is the surface energy of bulk Ag and V m is its molar volume. The same equation is known to fit similar data for late transition metals on clean surfaces of metal oxide single crystals. The adhesion energy of Ag measured here on graphene falls within the wide range measured for Ag on those oxide surfaces and is almost as large as on the oxide that binds Ag particles most strongly, namely CeO 2 (111), which is well-known to be very effective at resisting catalyst deactivation by metal sintering. Furthermore, these results imply that carbon supports will be effective at resisting sintering and that Ag particles smaller than 6 nm on graphene will bind small adsorbed reaction intermediates more weakly than supports with weaker adhesion to Ag, like MgO(100).

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

Planar Defect Layers Template a High-Pressure InBi Polymorph

The short- and long-range order of III–V materials under high pressure has long been the subject of debate, with advancements in structural characterization leading to significant revisions to the accepted structural models. Despite these revisions, previous high-pressure structural assignments in the In–Bi system include the site-disordered β-Sn structure type, a structure type demonstrated to be nonexistent in analogous III–V systems. While X-ray diffraction is consistent with site disordering in InBi at high pressure, cluster expansion calculations indicate that disordering requires temperatures above 3000 K. Here, we propose InBi as a model material for studying unique high-pressure planar defects due to its highly anisotropic stress-dependent properties and structure. Specifically, we identify two sets of planar defects that mimic the diffraction pattern of a site disordered β-Sn structure type and are compatible with the calculated disorder barrier. We derive these defects by symmetry relations over crystallographic transitions. Density functional theory calculations of the proposed defects suggest that these defects are stabilized by diminishing interlayer separations with pressure. Further, we find that one of the proposed defects closely resembles a bulk high-pressure phase of InBi, InBi-ϵ, and we assert that the proposed defects order upon heating, acting as a template for InBi-ϵ growth. The proposed defects and their electronic structure provide a basis for the trend of superconducting critical temperature with increasing pressure. These methods for identifying defects are generalizable to other materials with reports of site disorder at high pressure, prompting a broader search for related high-pressure defects.

36 MATERIALS SCIENCE↗
NASA NTRS1982

On the contribution of a stochastic background of gravitational radiation to the timing noise of pulsars

The influence of a stochastic and isotropic background of gravitational radiation on timing measurements of pulsars is investigated, and it is shown that pulsar timing noise may be used to establish a significant upper limit of about 10 to the -10th on the total energy density of very long-wavelength stochastic gravitational waves. This places restriction on the strength of very long wavelength gravitational waves in the Friedmann model, and such a background is expected to have no significant effect on the approximately 3 K electromagnetic background radiation or on the dynamics of a cluster of galaxies.

Mashhoon, B.↗