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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mixed ortho- H 2 and para- H 2 clusters studied by vibrational coherent anti-Stokes Raman spectroscopy

The search for macroscopic quantum effects, including superfluidity, in molecular hydrogen is mostly focused on its parahydrogen (p-H 2 ) nuclear spin modification because of weaker intermolecular interaction compared to orthohydrogen (o-H 2 ), both modifications being bosonic. In this work, mixed clusters of o-H 2 and p-H 2 containing similar to 10(4) molecules are prepared by supersonic expansion with helium and studied by vibrational coherent anti-Stokes Raman scattering (CARS) spectroscopy. At similar experimental conditions the neat p-H 2 clusters avoid freezing and remain fluid at 1-2 K, which is predicted to be the realm of their superfluid behavior [Phys. Rev. Lett. 101, 205301 (2008)]. Dependence of the vibrational frequencies and intensities of the main CARS peaks due to o-H 2 and p-H 2 versus the ratio of the o-H 2 and p-H 2 concentrations in the expanding gas suggests that o-H 2 and p-H 2 molecules are uniformly mixed in the interior of the clusters. A weak spectral feature at 4157 cm -1 that appears independent of the concentration ratio is assigned to the outer shell of the clusters enriched with p-H 2 molecules. Although the phase of the mixed clusters could not be unambiguously identified, the shift of the vibrational frequencies with respect to the bulk solid is consistent with the liquid state of the clusters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser

A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.

He, Lanhai↗
NASA NTRS1995

The X-ray properties of the young open cluster around alpha Persei

The observations of the 50 Myr old alpha Persei open cluster, performed by the Rosat's position sensitive proportional counter (PSPC), are discussed. The X-ray observations cover an area of about 10 sq deg. A total of 160 X-ray sources were detected. The comparison between the X-ray luminosity distribution functions of the alpha Persei sample and the Pleiades indicated that F and G-type stars in the alpha Persei are more X-ray luminous than their older counterparts in the Pleiades. No significant difference was found between the distributions of the K and M-type dwarfs in the two clusters.

Randich, S.↗
NASA NTRS2010

The Hot Horizontal-Branch Stars in omega Centauri

Context. UV observations of some massive globular clusters have revealed a significant population of stars hotter and fainter than the hot end of the horizontal branch (HB), the so-called blue hook stars. This feature might be explained either by the late hot flasher scenario where stars experience the helium flash while on the white dwarf cooling curve or by the progeny of the helium-enriched sub-population recently postulated to exist in some clusters. Previous spectroscopic analyses of blue hook stars in co Cen and NGC 2808 support the late hot flasher scenario, but the stars contain much less helium than expected and the predicted C, N enrichment could not be verified. Aims. We compare observed effective temperatures, surface gravities, helium abundances, and carbon line strengths (where detectable) of our targets stars to the predictions of the two scenarios. Methods. Moderately high resolution spectra of hot HB stars in the globular cluster omega-Cen were analysed for radial velocity variations, atmospheric parameters and abundances using LTE and non-LTE model atmospheres. Results. We find no evidence for close binaries among our target stars. All stars below 30 000 K are helium-poor and very similar to HB stars observed in that temperature range in other globular clusters. In the temperature range 30000 K to 50000 K we find that 28% of our stars are helium-poor (log ((sup n)He/(sup n )H)< - 1.6), while 72% have roughly solar or super-solar helium abundance (log ((sup n)He/(sup n )H) >/= -1.5). We also find carbon enrichment strongly correlated with helium enrichment, with a maximum carbon enrichment of 3% by mass. Conclusions. The strong carbon enrichment in tandem with helium enrichment is predicted by the late hot flasher scenario, but not by the helium-enrichment scenario. We conclude that the helium-rich HB stars in omega-Cen cannot be explained solely by the helium-enrichment scenario invoked to explain the blue main sequence.

Moehler, S.↗
DOE OSTI2020

Roles of Alkali Metals and Ionic Networks in Directing the Formation of Anionic Metal–Organic Frameworks

Integrating different types of fundamental chemical interactions to direct the self-assembly processes and to control the dimension of the network formed by each type of interactions is a promising strategy to develop advanced functional materials. Here, the ionic interaction of alkali metals (Na, K, Cs) towards multi-functional 2,2’-disulfo-4,4’-oxydibenzoic acid is utilized in two solvent systems, aqueous-amide and uro-amide, to synthesize six novel anionic framework materials with dramatically different features and dimensionalities: (Na 3 [Zn 4 O(L 4- ) 3 (e-murea)(H 2 O) 3 ](H 2 N(CH 3 ) 2 +) 3 (CPM-s1), [Zn 4 O(L 4- ) 3 (DMF)]((NH 2 (CH 3 ) 2 +) 6 ) (CPM-s2), Na 6 [(Zn 2 OH 2 ) 3 (L 3- ) 6 ](H 2 O) 3 (CPM-s3), K 3 [Zn 2 (L 4- ) 2 ](H 2 N(CH 3 ) 2 +)(e-murea) 2 (H 2 O) 3 (CPM-s4), K 4 [Zn(L 3- ) 2 ](H 2 O) 2 (CPM-s5), and Cs 6 [Zn(L 4- ) 2 ](H 2 O) 2 (CPM-s6), L 4- = 2,2’-disulfo-4,4’-oxydibenzoate, DMF = N,N-dimethylformamide, e-murea = 1,3-dimethyl-1-2-imidazolidinone). In CPM-s1 to CPM-s6, the alkali-sulfonate ionic bonding networks transformed from 0D clusters with Na + to 1D chains and 2D sheets with K + , and 3D network with Cs + . These vastly differing ionic domains influenced the coordination modes and spatial arrangements of the metal-carboxylate linkers, which consequently, directed the dimensionality of the coordination networks from 3D with Na + to 1D with Cs + . CPM-s1 and CPM-s2, made from tetrameric Zn 4 O clusters are rare examples of anionic MOF-5-type structures. CPM-s3 features an unprecedented hexameric Zn 6 cluster. Even though a large portion of the charge-balancing cations in these materials would hamper hydrogen bonding networks, some of them still exhibit very high ionic conductivity (e.g. 1.25 x 10 -3 S cm -1 in CPM-s3), suggesting the potential of these materials as solid-state electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local Structure of Sulfur Vacancies on the Basal Plane of Monolayer MoS 2

We report the nature of the S-vacancy is central to controlling the electronic properties of monolayer MoS 2 . Understanding the geometric and electronic structures of the S-vacancy on the basal plane of monolayer MoS 2 remains elusive. Here, operando S K-edge X-ray absorption spectroscopy shows the formation of clustered S-vacancies on the basal plane of monolayer MoS 2 under reaction conditions (H 2 atmosphere, 100–600 °C). First-principles calculations predict spectral fingerprints consistent with the experimental results. The Mo K-edge extended X-ray absorption fine structure shows the local structure as coordinatively unsaturated Mo with 4.1 ± 0.4 S atoms as nearest neighbors (above 400 °C in an H 2 atmosphere). Conversely, the 6-fold Mo–Mo coordination in the crystal remains unchanged. Electrochemistry confirms similar active sites for hydrogen evolution. The identity of the S-vacancy defect on the basal plane of monolayer MoS 2 is herein elucidated for applications in optoelectronics and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Infrared Spectroscopy of Naphthalene Aggregation and Cluster Formation in Argon Matrices

Fourier-transform mid-infrared absorption spectra of mixed argon/naphthalene matrices at 5 K are shown with ratios of argon-to-naphthalene that vary from 1000 to 0. These spectra show the changes as naphthalene clustering and aggregation occurs, with moderate spectral shifts affecting the C-H vibrational modes and relatively small or no shifts to the C-C and C-C-C vibrational modes. The possible contribution of homogeneous naphthalene clusters to the interstellar unidentified infrared bands is discussed. The contribution of polycyclic aromatic hydrocarbon (PAH) clusters to the 7.7 micron emission plateau and the blue shading of the 12.7 micron emission band are identified as promising candidates for future research. In addition, since PAH clusters are model components of Jupiter and Titan's atmospheres, the information presented here may also be applicable to the spectroscopy of these objects.

Roser, J. E.↗
DOE OSTI2022

Behavior of helium cavities in ion-irradiated W-Ni-Fe ductile-phase toughened tungsten

This study reports on the distribution of helium (He) cavities in a hot-rolled W-Ni-Fe ductile-phase toughened tungsten (DPT W) composite irradiated to a dose and a helium concentration that are comparable to those in the material after 5-year irradiation in a conceptual fusion power plant. Here, the DPT W sample consists of W particles embedded in a ductile-phase NiFeW matrix with a nominal composition of 90W-7Ni-3Fe by weight. It was hot-rolled to a thickness reduction by 87% (87R DPT W). Sequential irradiation of the material with 1.2 MeV Ni + ions to a fluence of 2.15×10 16 Ni + /cm 2 and 90 keV He + ions to 6.5×10 15 He + /cm 2 was performed at 973 K. Larger He cavities with a lower number density are observed in NiFeW than W. Helium cavities are aggregated preferentially along the NiFeW/W interphase boundary. This behavior is not observed along the W/W grain boundary under the same irradiation conditions. A similar distribution of He cavities with comparable sizes is observed in 87R DPT W irradiated with He + ions only, suggesting that the He cavity distribution is not significantly affected by pre-irradiation of Ni + ions at 973 K. The data from this study does not provide any evidence for formation of visible voids or Ni precipitates in W phase irradiated with Ni + ions only. Diffusion and clustering of He atoms and mobile vacancies during ion irradiation at 973 K are responsible for the formation and growth of the He cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

VUV Photoionization Dynamics and Reactivity of Heterogeneous Water Clusters

This feature focuses on bridging isolated water and bulk water studies. It assembles experiments and theory on water clusters, mainly probed by vacuum ultraviolet (VUV) radiation, and summarizes what the effects are of intermolecular interactions on both the spectroscopy and the VUV-induced processes in water. In particular, it highlights studies of heterogeneous water clusters─those incorporating other molecular species such as naphthalene, methane, formic acid, and glycerol─which serve as model systems to investigate the fundamental roles of water in hydrogen bonding networks, proton transfer, and astrochemical processes. These mixed clusters provide a platform to revisit the stability of protonated water clusters and compile observations of ionization-induced structural rearrangements and fragmentation, especially in systems involving hydroxyl-rich cosolvents. This feature then explores energy transfer mechanisms in molecular clusters, following VUV photoexcitation. It concludes with potential future directions. First, we investigate excited-state dynamics in molecular clusters through direct probing, complementing the synchrotron studies discussed here. Second, exploring gas-phase molecule evaporation from confined spaces and interfaces using advanced spectroscopic techniques sheds light on these ubiquitous, yet currently debated, molecular processes.

Cluster chemistry↗
NASA NTRS2019

Laser Rayleigh Scattering for Flow Density and Condensation Measurements in the Supercooled Mach-14 Free-Stream at AEDC Wind Tunnel No. 9

Laser Rayleigh scattering was used to investigate clusters in the free-stream flow at Arnold Engineering Development Center’s Tunnel 9 (T9). The facility was run at Mach-14, with a pure-N2 flow medium, and at several total pressures and temperatures. Using an excimer laser operating at 248 nm, the Rayleigh instrument imaged scattering from the focused laser beam in the free-stream. As a wind-tunnel flow is accelerated, it cools and approaches the condensation boundary. As a precursor to condensation, small clusters of molecules are first formed, but the individual clusters are too small to be spatially resolved in typical images of the beam. Thus clusters effectively add a spatially smooth background signal to the pure diatomic-molecule Rayleigh signal. The main result of the present work is that clustering was not significant. After correcting for interference by small particles imbedded in the T9 flow, cluster scattering was unobservable or smaller than one standard deviation (1-sigma) of the uncertainties for almost all tunnel runs. The total light scattering level was measured to be 1.05 +/- 0.15 (1-sigma) of the expected diatomic scattering, when averaged over the entire usable data set. This result included flow conditions that were supercooled to temperatures of ~ 20 K, about 25 K below the condensation limit of ~ 45 K. Thus the Mach-14 nozzle flow is essentially cluster-free for many supercooled conditions that might be used to extend the facility operating range to larger Reynolds numbers.

Herring, Gregory C.↗
DOE OSTI2021

Conservation laws in coupled cluster dynamics at finite temperature

We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of nonequilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H2, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Infrared and Optical Observations of GRB 030115 and its Extremely Red Host Galaxy: Implications for Dark Bursts

We present near-infrared (a) and optical observations of the afterglow of GRB 030115. Discovered in an infrared search at Kitt Peak 5 hours after the burst trigger, this afterglow is the faintest ever observed in the R-band at such an early epoch, and exhibits very red colors, with R-K approximately equal to 6. The magnitude of the optical afterglow of GRB 030115 is fainter than many upper limits for other bursts, suggesting that without early nIR observations it would have been classified as a "dark" burst. Both the color and optical magnitude of the afterglow are likely due to dust extinction and indicate that at least some optical afterglows are observations were also taken of the host galaxy and the surrounding field. Photometric redshifts imply that the host, and a substantial number of faint galaxies in the field are at z approximately 2.5. The overdensity of galaxies is sufficiently great that GRB 030115 may have occurred in a rich high-redshift cluster. The host galaxy shows extremely red colors (R-K=5) and is the first GRB host to be classified as an Extreme Red Object (ERO). Some of the galaxies surrounding the host also show very red colors, while the majority of the cluster are much bluer, indicating ongoing unobscured star formation. As it is thought that much of high redshift star formation occurs in highly obscured environments it may well be that GRB 030115 represents a transition object, between the relatively unobscured afterglows seen to date and a population which are very heavily extinguished, even in the nIR.

Levan, Andrew↗
DOE OSTI2021

S ‐Adenosyl‐ l ‐ethionine is a Catalytically Competent Analog of S ‐Adenosyl‐ l ‐methionine (SAM) in the Radical SAM Enzyme HydG

Abstract Radical S ‐adenosyl‐ l ‐methionine (SAM) enzymes initiate biological radical reactions with the 5′‐deoxyadenosyl radical (5′‐dAdo . ). A [4Fe‐4S] + cluster reductively cleaves SAM to form the Ω organometallic intermediate in which the 5′‐deoxyadenosyl moiety is directly bound to the unique iron of the [4Fe‐4S] cluster, with subsequent liberation of 5′‐dAdo . . We present synthesis of the SAM analog S ‐adenosyl‐ l ‐ethionine (SAE) and show SAE is a mechanistically equivalent SAM‐alternative for HydG, both supporting enzymatic turnover of substrate tyrosine and forming the organometallic intermediate Ω. Photolysis of SAE‐bound HydG forms an ethyl radical trapped in the active site. The ethyl radical withstands prolonged storage at 77 K and its EPR signal is only partially lost upon annealing at 100 K, making it significantly less reactive than the methyl radical formed by SAM photolysis. Upon annealing above 77 K, the ethyl radical adds to the [4Fe‐4S] 2+ cluster, generating an ethyl‐[4Fe‐4S] 3+ organometallic species termed Ω E .

Impano, Stella↗
DOE OSTI2024

Finite-size effects in periodic coupled cluster calculations

Here, we provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Given exact Hartree-Fock orbitals and their corresponding orbital energies, we demonstrate that the correlation energy obtained from the approximate CCD method, after a finite number of fixed-point iterations over the amplitude equation, exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Here $N_k$ is the number of discretization points in the Brillouin zone and characterizes the system size. Under additional assumptions ensuring the convergence of the fixed-point iterations, we demonstrate that the CCD correlation energy also exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Our analysis shows that the dominant error lies in the coupled cluster amplitude calculation, and the convergence of the finite-size error in energy calculation can be boosted to $\mathcal{O}(N^{-1}_k)$ with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order Møller-Plesset perturbation theory (MP3) for periodic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Evidence for AGN-regulated Cooling in Clusters at z ∼ 1.4: A Multiwavelength View of SPT-CL J0607-4448

Abstract We present a multiwavelength analysis of the galaxy cluster SPT-CL J0607-4448 (SPT0607), which is one of the most distant clusters discovered by the South Pole Telescope at z = 1.4010 ± 0.0028. The high-redshift cluster shows clear signs of being relaxed with well-regulated feedback from the active galactic nucleus (AGN) in the brightest cluster galaxy (BCG). Using Chandra X-ray data, we construct thermodynamic profiles and determine the properties of the intracluster medium. The cool-core nature of the cluster is supported by a centrally peaked density profile and low central entropy ( K 0 = 18 − 9 + 11 keV cm 2 ), which we estimate assuming an isothermal temperature profile due to the limited spectral information given the distance to the cluster. Using the density profile and gas cooling time inferred from the X-ray data, we find a mass-cooling rate M ̇ cool = 100 − 60 + 90 M ⊙ yr −1 . From optical spectroscopy and photometry around the [O ii ] emission line, we estimate that the BCG star formation rate is SFR [ O II ] = 1.7 − 0.6 + 1.0 M ⊙ yr −1 , roughly two orders of magnitude lower than the predicted mass-cooling rate. In addition, using ATCA radio data at 2.1 GHz, we measure a radio jet power P cav = 3.2 − 1.3 + 2.1 × 10 44 erg s −1 , which is consistent with the X-ray cooling luminosity ( L cool = 1.9 − 0.5 + 0.2 × 10 44 erg s −1 within r cool = 43 kpc). These findings suggest that SPT0607 is a relaxed, cool-core cluster with AGN-regulated cooling at an epoch shortly after cluster formation, implying that the balance between cooling and feedback can be reached quickly. We discuss the implications for these findings on the evolution of AGN feedback in galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗