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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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Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which are manifested in their linear and multidimensional optical spectra. For chromophores in the condensed phase, the large number of atoms needed to simulate the environment has traditionally prohibited the use of high-level excited-state electronic structure methods. By leveraging transfer learning, we show how to construct machine-learned models to accurately predict the high-level excitation energies of a chromophore in solution from only 400 high-level calculations. Here, we show that when the electronic excitations of the green fluorescent protein chromophore in water are treated using EOM-CCSD embedded in a DFT description of the solvent the optical spectrum is correctly captured and that this improvement arises from correctly treating the coupling of the electronic transition to electric fields, which leads to a larger response upon hydrogen bonding between the chromophore and water.
Determination of Hafnium Zirconium Oxide Interfacial Band Alignments Using Internal Photoemission Spectroscopy and X-ray Photoelectron Spectroscopy
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In Situ X-ray Absorption Spectroscopy of PtNi-Nanowire/Vulcan XC-72R under Oxygen Reduction Reaction in Alkaline Media
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Precision spectroscopy and laser-cooling scheme of a radium-containing molecule
Molecules containing heavy radioactive nuclei are predicted to be extremely sensitive to violations of the fundamental symmetries of nature. The nuclear octupole deformation of certain radium isotopes massively boosts the sensitivity of radium monofluoride molecules to symmetry-violating nuclear properties. Moreover, these molecules are predicted to be laser coolable. In this article, we report measurements of the rovibronic structure of radium monofluoride molecules, which allow the determination of their laser cooling scheme. We demonstrate an improvement in resolution of more than two orders of magnitude compared to the state of the art. Our developments allowed measurements of minuscule amounts of hot molecules, with only a few hundred per second produced in a particular rotational state. The combined precision and sensitivity achieved in this work offer opportunities for studies of radioactive molecules of interest in fundamental physics, chemistry and astrophysics.
Core level spectroscopies locate hydrogen in the proton transfer pathway - identifying quasi-symmetrical hydrogen bonds in the solid state
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Rapid screening of wood and leaf tissues: investigating silicon-based phytoliths in Populus trichocarpa for carbon storage applications using laser-induced breakdown spectroscopy and scanning electron microscopy–energy dispersive X-ray spectroscopy
Phytoliths, which are noncrystalline particles of amorphous silica that form inside plant cells, contribute to the global carbon cycle through their ability to occlude organic carbon.
Biomolecular complex viewed by dynamic nuclear polarization solid-state NMR spectroscopy
Solid-state nuclear magnetic resonance (ssNMR) is an indispensable tool for elucidating the structure and dynamics of insoluble and non-crystalline biomolecules. The recent advances in the sensitivity-enhancing technique magic-angle spinning dynamic nuclear polarization (MAS-DNP) have substantially expanded the territory of ssNMR investigations and enabled the detection of polymer interfaces in a cellular environment. This article highlights the emerging MAS-DNP approaches and their applications to the analysis of biomolecular composites and intact cells to determine the folding pathway and ligand binding of proteins, the structural polymorphism of low-populated biopolymers, as well as the physical interactions between carbohydrates, proteins, and lignin. Furthermore, these structural features provide an atomic-level understanding of many cellular processes, promoting the development of better biomaterials and inhibitors. It is anticipated that the capabilities of MAS-DNP in biomolecular and biomaterial research will be further enlarged by the rapid development of instrumentation and methodology.
Origin of itinerant carriers in antiferromagnetic LaFe 1-x MoxO 3 studied by x-ray spectroscopies
Abstract not provided
Exploring Cesium and H-beam properties internal to the LANSCE H-Ion Source using Resonant Absorption Spectroscopy and Cavity Ring Down Spectroscopy
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Development of a High-Rate Front-End ASIC for X-Ray Spectroscopy and Diffraction Applications
We developed a new front-end application-specific integrated circuit (ASIC) to upgrade the Maia X-ray microprobe. The ASIC instruments 32 configurable channels that perform either positive or negative charge amplification, pulse shaping, peak amplitude, and time extraction along with buffered analog storage. At a gain of 3.6 V/fC, 1-μs peaking time, and a temperature of 248 K, an electronic resolution of 13 and 10 e- rms was measured with and without a silicon drift detector (SDD) sensor, respectively. A spectral resolution of 170-eV full-width at half-maximum (FWHM) at 5.9 keV was obtained with an 55Fe source. The channel linearity was better than ± 1% with rate capabilities up to 40 kcps. The ASIC was fabricated in a commercial 250-nm process with a footprint of 6.3 mm × 3.9 mm and dissipates 167 mW of static power.
Infrared absorption spectroscopy of dynamically compressed water.
Abstract not provided.
Sub-two-cycle gigawatt-peak-power LWIR OPA for ultrafast nonlinear spectroscopy of condensed state materials
The application of high-power, few-cycle, long-wave infrared (LWIR, 8–20 µm) pulses in strong-field physics is largely unexplored due to the lack of suitable sources. However, the generation of intense pulses with >6 µm wavelength range is becoming increasingly feasible with the recent advances in high-power ultrashort lasers in the middle-infrared range that can serve as a pump for optical parametric amplifiers (OPA). Here we experimentally demonstrate the feasibility of this approach by building an OPA pumped at 2.4 µm that generates 93 µJ pulses at 9.5 µm, 1 kHz repetition rate with sub-two-cycle pulse duration, 1.6 GW peak power, and excellent beam quality. The results open a wide range of applications in attosecond physics (especially for studies of condensed phase samples), remote sensing, and biophotonics.
Analysis of large-scale Martian topography variations. I - Data preparation from earth-based radar, earth-based CO2 spectroscopy, and Mariners 6 and 7 CO2 spectroscopy.
Using direct radar ranging of surface heights on Mars and spectrophotometric observations of absorptions produced by carbon dioxide molecules in the Martian atmosphere, data have been obtained on Martian topographical variations at spatial resolutions ranging from about 100 to 1000 km. These data have been studied and analyzed. As a result, a surface height contour map has been produced which clearly reveals a structural complex of blocks and basins whose distribution enhances the magnitude of low-degree surface harmonics. It is emphasized that Mars possesses unexpectedly pronounced topography which can have important geophysical consequences.
Interfacial chemistry of a perfluoropolyether lubricant studied by X-ray photoelectron spectroscopy and temperature desorption spectroscopy
The interfacial chemistry of Fomblin Z25, a commercial perfluoropolyether used as lubricant for space applications was studied with different metallic surfaces: 440C steel, gold, and aluminum. Thin layers of Fomblin Z25 were evaporated onto the oxide-free substrates, and the interfacial chemistry was studied using XPS and TDS. The reactions were induced by heating the substrate and by rubbing the substrate with a steel ball. Gold was found to be completely unreactive towards Fomblin at any temperature. Reaction at room temperature was observed only in the case of the aluminum substrate, the most reactive towards Fomblin Z25 of the substrates studied. It was necessary to heat the 440C steel substrate to 190 C to induce decomposition of the fluid. The degradation of the fluid was indicated by the formation of a debris layer at the interface. This debris layer, composed of inorganic and organic reaction products, when completely formed, passivated the surface from further attack to the Fromblin on top. The tribologically induced reactions on 440C steel formed a debris layer of similar chemical characteristics to the thermally induced layer. In all cases, the degradation reaction resulted in preferential consumption of the difluoroformyl carbon (-OCF2O-).
X-ray remote sensing and in-situ spectroscopy for planetary exploration missions and gamma-ray remote sensing and in-situ spectroscopy for planetary exploration missions
Detectors that will be used for planetary missions must have their responses calibrated in a reproducible manner. A calibration facility is being constructed at Schlumberger-Doll Research for gamma and x ray detectors. With this facility the detector response can be determined in an invariant and reproducible fashion. Initial use of the facility is expected for the MARS94 detectors. Work is continuing to better understand the rare earth oxyorthosilicates and to define their characteristics. This will allow a better use of these scintillators for planetary missions. In a survey of scintillating materials two scintillators were identified as promising candidates besides GSO, LSO, and YSO. These are CdWO4 and CsI(Tl). It will be investigated if a detector with a better overall performance can be assembled with various photon converters. Considerable progress was achieved in photomultiplier design. The length of an 1 inch diameter PMT could be reduced from 4.2 to 2.5 inches without performance degradation. This technology is being employed in the gamma ray detector for the NEAR project. A further weight and size reduction of the detector package can be achieved with miniaturized integrated power supplies.
Coronal FIP Bias: From Full-Sun X-Ray Spectroscopy to Imaging Spectroscopy
The First Ionization Potential (FIP) bias, whereby the abundances of the low FIP elements in different coronal structures vary from their photospheric values and may also vary with time, has been known for a long time, but still poorly understood. X-ray spectroscopic observations of the Sun are very crucial to study the spatio-temporal variation, and to understand the physical mechanisms giving rise to the FIP bias. Recent X-ray spectroscopic observations of the Sun in disk-integrated mode by Solar X-ray Monitor (XSM) onboard Chandrayaan-2 enhanced our knowledge of the temporal variation of FIP bias during solar flares and in hot AR cores. Here we will summarize the results from these recent studies. Also we will discuss the importance of spatially resolved spectroscopic observation to understand the FIP bias. In this context we will explore the role of upcoming X-ray imaging spectrographs.