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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Broadband 2D IR spectroscopy reveals dominant asymmetric H 5 O 2 + proton hydration structures in acid solutions

Given its critical role in redox chemistry, determining the structure of the aqueous excess proton and the mechanism of proton transport in water remains an intense area of experimental and theoretical research. The ultrafast dynamics of the proton’s hydration structure has made experimental study extremely challenging. Using ultrafast broadband two-dimensional infrared spectroscopy, we show that the vibrational spectrum of the aqueous proton is fully consistent with a protonated water complex broadly defined as a Zundel like H 5 O 2 + motif. Analysis of the inhomogeneously broadened proton stretch two-dimensional lineshape indicates an intrinsically asymmetric, low barrier O-H + -O potential that exhibits surprisingly persistent distributions in both its asymmetry and O-O distance. Finally, this structural characterization has direct implications for the extent of delocalization of the proton’s excess charge and possible mechanisms for proton transport in water.

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

Enriching 2D transition metal borides via MB XMenes (M = Fe, Co, Ir): Strong correlation and magnetism

Recently, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition metal M and p-block nonmetal X elements, have been both experimentally and theoretically investigated. Here, we select three 2D borides FeB, CoB and IrB for a deeper investigation by including strong correlation effects, as a fertile ground for understanding and applications. Using a combination of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are found to be ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of the MXenes or MBenes, exhibits robust ferromagnetism, driven by intertwined direct-exchange and super-exchange interactions between adjacent Fe atoms. The predicted Curie temperature ($T$ C ) of the FeB monolayer via the Heisenberg model reaches an impressive 425 K, with the easy-axis oriented out-of-plane and high magnetic anisotropic energy (MAE). The asymmetry in the spin-resolved transmission spectrum induces a thermal spin current, providing an opportunity for spin filtration. In conclusion, this novel 2D FeB material is expected to hold great promise as an information storage medium and find applications in emerging spintronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Ultrafast Reaction Mechanisms in Multimolecular Ir-Co Catalytic Assemblies for Hydrogen Evolution

Nanosecond optical and X-ray spectroscopy with theoretical calculations reveal formation of a photo-induced distorted tetrahedral CoI intermediate in two Ir/Co multimolecular assemblies and show its protonation as the rate limiting step for H2 photocatalysis. Substitution of the catalysts´ pyridine group on the para position by -COOEt improves the protonation efficiency.

Velascoa, Lucia↗
DOE OSTI2024

O Corona, where art thou? eROSITA’s view of UV-optical-IR variability-selected massive black holes in low-mass galaxies

Finding massive black holes (MBHs,M BH ≈ 10 4 –10 7 M ⊙ ) in the nuclei of low-mass galaxies $\left( {{M_*}\mathop {\mathop < \limits_ }\limits_ {{10}^{10}}{M_ \odot }} \right)$ is crucial to constrain seeding and growth of black holes over cosmic time, but it is particularly challenging due to their low accretion luminosities. Variability selection via long-term photometric ultraviolet, optical, or infrared (UVOIR) light curves has proved effective and identifies lower-Eddington ratios compared to broad and narrow optical spectral lines searches. In the inefficient accretion regime, X-ray and radio searches are effective, but they have been limited to small samples. Therefore, differences between selection techniques have remained uncertain. Here, we present the first large systematic investigation of the X-ray properties of a sample of known MBH candidates in dwarf galaxies. We extracted X-ray photometry and spectra of a sample of ~200 UVOIR variability-selected MBHs and significantly detected 17 of them in the deepest available SRG/eROSITA image, of which four are newly discovered X-ray sources and two are new secure MBHs. This implies that tens to hundreds of LSST MBHs will have SRG/eROSITA counterparts, depending on the seeding model adopted. Surprisingly, the stacked X-ray images of the many non-detected MBHs are incompatible with standard disk-corona relations, typical of active galactic nuclei, inferred from both the optical and radio fluxes. They are instead compatible with the X-ray emission predicted for normal galaxies. After careful consideration of potential biases, we identified that this X-ray weakness needs a physical origin. A possibility is that a canonical X-ray corona might be lacking in the majority of this population of UVOIR-variability selected low-mass galaxies or that unusual accretion modes and spectral energy distributions are in place for MBHs in dwarf galaxies. This result reveals the potential for severe biases in occupation fractions derived from data from only one waveband combined with SEDs and scaling relations of more massive black holes and galaxies.

Astronomy & Astrophysics↗
DOE OSTI2010

FT-IR Investigation of Hoveyda-Grubbs'2{sup nd} Generation Catalyst in Self-Healing Epoxy Mixtures

The development of smart composites capable of self-repair on aeronautical structures is still at the planning stage owing to complex issues to overcome. A very important issue to solve concerns the components' stability of the proposed composites which are compromised at the cure temperatures necessary for good performance of the composite. In this work we analyzed the possibility to apply Hoveyda Grubbs' second generation catalyst (HG2) to develop self-healing systems. Our experimental results have shown critical issues in the use of epoxy precursors in conjunction with Hoveyda-Grubbs II metathesis catalyst. However, an appropriate curing cycle of the self-healing mixture permits to overcome the critical issues making possible high temperatures for the curing process without deactivating self-repair activity.

36 MATERIALS SCIENCE↗
DOE OSTI2010

The IR sector of QCD: lattice versus Schwinger-Dyson equations

Important information about the infrared dynamics of QCD is encoded in the behavior of its (of-shell) Green's functions, most notably the gluon and the ghost propagators. Due to recent improvements in the quality of lattice data and the truncation schemes employed for the Schwinger-Dyson equations we have now reached a point where the interplay between these two non-perturbative tools can be most fruitful. In this talk several of the above points will be reviewed, with particular emphasis on the implications for the ghost sector, the non-perturbative effective charge of QCD, and the Kugo-Ojima function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

IR studies of the impact of Ge doping on the successive conversion of VO{sub n} defects in Czochralski-Si containing carbon

We report infrared absorption studies of oxygen-related defects in electron-irradiated Ge-doped Czochralski-Si. Our investigation was mainly focused on the reaction channel leading to the formation of VO{sub n} (1{<=}n{<=}6) defects. The VO{sub n} defects form mainly upon annealing, as a result of the successive aggregation of oxygen atoms in the initial VO defect produced by the irradiation: (VO+O{sub i}{yields}VO{sub 2}+O{sub i}{yields}VO{sub 3}+O{sub i}{yields}VO{sub 4},...). It was found that the ratio of the conversion of VO{sub n} to VO{sub n+1} defects is sensitive to the Ge content of the material. In particular, the ratio of the conversion of the VO to the VO{sub 2} defects was found to decrease with the increase in Ge concentration of the samples, although the opposite trend was observed for the VO{sub 3} to VO{sub 4} conversion. However, the VO{sub 2} to VO{sub 3} conversion changes only slightly with Ge content, being practically unaffected for Ge concentrations up to 2x10{sup 20} cm{sup -3}. In the case of VO{sub 2} formation, the phenomenon was attributed to the elastic strains induced in the lattice due to the Ge presence which affects the balance between the reactions VO+O{sub i}{yields}VO{sub 2}, VO+Si{sub I}{yields}O{sub i}, mainly involved in the decay of the VO and the growth of the VO{sub 2} defects. In the case of VO{sub 4} formation, the phenomenon was discussed by taking into account the enhancement of the diffusivity of the O{sub i} atoms in the Ge-doped Si, which could lead to an enhancement of the rate of the reaction VO{sub 3}+O{sub i}{yields}VO{sub 4}. For the VO{sub 3} formation this effect is practically negligible due to the fact that at the temperatures of VO{sub 2} to VO{sub 3} conversion oxygen diffusivity is quite small. The exhibited behavior in the conversion of the VO{sub n} to VO{sub n+1} defects (n=1,2,3) was similar in Ge-doped samples with low carbon content ([C{sub s}]<2x10{sup 16} cm{sup -3}) and in Ge-doped samples with high carbon content ([C{sub s}]{>=}1x10{sup 17} cm{sup -3}). The impact of C as well as its role in the conversion efficiency of VO to VO{sub 2} was studied by comparing the spectra in low carbon and high carbon Ge free Si material. Furthermore, a pair of bands at (1037,1051 cm{sup -1}) was attributed to the VO{sub 5} defect. The origin of another pair of bands (967,1005 cm{sup -1}) was discussed and tentatively correlated with a VO{sub n}C{sub s} structure. The role of Ge and C in the formation of the latter two pairs of bands was discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2011

XRD and IR Studies of Yb{sup 3+} Doped Tellurite Glass

Ytterbium doped sodium-tellurite glasses having composition of (80-x) TeO{sub 2}-20Na{sub 2}O-(x)Yb{sub 2}O{sub 3}(where x = 0.0-2.0 mol%) are prepared by melt quenching technique. The crystallinity of the glass has been examined using X-ray diffraction technique. All glass are found to be amorphous in nature. Meanwhile the transmission spectroscopy is determine by using Infrared Spectroscopy. It is found that the absorption vibrational spectra occurs at range 3405-3423 cm{sup -1}, 1632-1643 cm{sup -1}, 1377-1382 cm{sup -1}, 721-732 cm{sup -1} and 589-606 cm{sup -1} peaks. The predominant peaks around 700 cm{sup -1} is due to the Te-O-Te vibration while peak at 600 cm{sup -1} is due to the vibration of Yb{sup 3+} ions.

36 MATERIALS SCIENCE↗
DOE OSTI2011

X-ray nanotomography of SiO{sub 2}-coated Pt{sub 90}Ir{sub 10} tips with sub-micron conducting apex

Hard x-ray nanotomography provides an important three-dimensional view of insulator-coated ''smart tips'' that can be utilized for modern emerging scanning probe techniques. Tips, entirely coated by an insulating SiO{sub 2} film except at the very tip apex, are fabricated by means of electron beam physical vapor deposition, focused ion beam milling and ion beam-stimulated oxide growth. Although x-ray tomography studies confirm the structural integrity of the oxide film, transport measurements suggest the presence of defect-induced states in the SiO{sub 2} film. The development of insulator-coated tips can facilitate nanoscale analysis with electronic, chemical, and magnetic contrast by synchrotron-based scanning probe microscopy.

36 MATERIALS SCIENCE↗