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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Comparison of Ce( iv )/Th( iv )-alkynyl complexes and observation of a trans -influence ligand series for Ce( iv )

Organometallic cerium(iv) complexes have been challenging to isolate and characterize due to the strongly oxidizing nature of the cerium(iv) cation. Herein, we report two cerium(iv) alkynyl complexes, [Ce(TriNOx)(C[triple bond, length as m-dash]C-SiMe3)] (1-CeTMS) and [Ce(TriNOx)(C[triple bond, length as m-dash]C-Ph)] (1-CePh) (TriNOx3- = tris(2-tert-butylhydroxylaminato)benzylamine), that include terminal alkyne moieties. The isostructural thorium analogue [Th(TriNOx)(C[triple bond, length as m-dash]C-SiMe3)] (1-ThTMS) was also synthesized and compared with 1-CeTMS in bond distance, 13C-NMR spectra, vibrational spectra and electronic structure. The Ce-C bond distances were 2.501(3) Å for 1-CePh and 2.513(5) Å for 1-CeTMS on the shorter end of the few reported CeIV-C single bonds (2.478(3)-2.705(2) Å), possibly indicating significant Ce 5d- and 4f-orbital involvement. 13C-NMR spectroscopy was also consistent with Ce-C covalency, with significantly deshielded resonances ranging from 185-213 ppm. Such 13C-NMR shifts demonstrate a strong influence from spin-orbit coupling (SOC) effects, corroborated by computational studies. Raman analysis showed ν C[triple bond, length as m-dash]C stretching frequencies of 2000 cm-1 (1-CeTMS) and 2052 cm-1 (1-CePh), indicating the cerium(iv)-alkynyl interaction, compared to the parent HC[triple bond, length as m-dash]CPh (IR = 2105 cm-1 and Raman = 2104 cm-1). L3-edge X-ray absorption measurements revealed a predominant Ce(iv) electronic configuration, and magnetic measurements revealed temperature-independent paramagnetism. Electrochemical studies similarly revealed the electron donating ability of the alkynyl ligands, stronger than either fluoride or imido ligands for the Ce(iv)(TriNOx)-framework, with a cerium(iv/iii) reduction potential of E pc = -1.58 to -1.66 V vs. Fc/Fc+. Evidence for a trans-influence has been observed by evaluating a series including previously reported [CeIV(TriNOx)X]+/0 complexes with axial ligands X = THF, I-, Br-, Cl-, F-, -C[triple bond, length as m-dash]C-Ph, -C[triple bond, length as m-dash]C-SiMe3, -NH(3,5-(CF3)2-Ar), -OSiPh3, -N(M(L))(3,5-(CF3)2-Ar) [M(L) = Li(TMEDA), K(DME)2 or Cs(2,2,2-crypt)]. These data stand in contrast with previous reports of an inverse trans-influence at cerium(iv) and point to differences in involvement of cerium 4f- versus 5d-orbitals in the electronic structures of the complexes.

Yang, Qiaomu↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
NASA NTRS1994

A discharge flow-photoionization mass spectrometric study of the FO(X 2 Pi i) radical. Photoionization efficiency spectrum and ionization energy

Photoionization efficiency spectra of FO were measured over the wavelength range 80.0-100.0 nm and in the ionization threshold region, 94.0-100.0 nm, using a discharge flow-photoionization mass spectrometer apparatus coupled to a synchrotron radiation source. FO was generated by the reaction of F2P atoms with NO3 and via a F2O2 discharge. A value of 12.78 +/- 0.03 eV was obtained for the adiabatic ionization energy of FO from photoion thresholds which corresponds to FO(+)(X 3 Sigma -) from FO(X 2 Pi i). These results, which are the first to be obtained by direct Photo-ionization mass spectrometry (PIMS) measurements, corroborate those of a photoelectron spectroscopy (PES) study; however, the ionization energy determined here is free from interferences due to other species which complicated the PES measurement. A value of 109.5 +/- 8.0 kJ/mol for Delta f H 0 298(FO) is computed from the present value of IE(FO) and a previous appearance energy measurement, and a value for the proton affinity of FO is calculated to be 511.5 +/- 10.0 kJ/mol.

Zhang, Zhengyu↗
NASA NTRS1990

Balloon-borne Infrared Telescope (BIRT) for far-infrared spectroscopy

The Japanese-made Balloon-borne Infrared Telescope (BIRT) designed for FIR astronomy is described. The BIRT system includes a 50-cm-diam telescope; an attitude-control system consisting of an attitude stabilization and a pointing and tracking subsystems; the ground support system consisting of four personal-computer systems; and electronics consisting of three small computer systems, servo circuits, power amplifiers, and other small circuits. Between 1985 and 1988, the BIRT has flown eight times, demonstrating that it is able to provide a suitable telescope observations on a stable platform with a long integration time. Structural diagrams of the BIRT overall system, the optical system, and the wobbling mechanism are presented along with a block diagram of the on-board electronics.

Shibai, Hiroshi↗
DOE OSTI2025

A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-Time Dyson Expansion

Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on subfemtosecond time scales. The interpretation of experimental results is often enhanced by parallel numerical studies, which can provide insight and validation for experimental hypotheses. However, developing a theoretical framework for simulating time-resolved spectra remains a significant challenge. The most suitable approach involves the many-body nonequilibrium Green's function formalism, which accounts for crucial dynamical many-body correlations during time evolution. While these dynamical correlations are essential for observing emergent behavior in time-resolved spectra, they also render the formalism prohibitively expensive for large-scale simulations. Substantial effort has been devoted to reducing this computational cost─through approximations and numerical techniques─while preserving the key dynamical correlations. The ultimate goal is to enable first-principles simulations of time-dependent systems ranging from small molecules to large, periodic, multidimensional solids. Here, in this perspective, we outline key challenges in developing practical simulations for time-resolved spectroscopy, with a particular focus on Green's function methodologies. We highlight a recent advancement toward a scalable framework: the real-time Dyson expansion (RT-DE) [Phys. Rev. Lett. 2024, 133, 226902]. We introduce the theoretical foundation of RT-DE and discuss strategies for improving scalability, which have already enabled simulations of system sizes beyond the reach of previous fully dynamical approaches. We conclude with an outlook on future directions for extending RT-DE to first-principles studies of dynamically correlated, nonequilibrium systems.

Reeves, Cian C. [Univ. of California, Santa Barbar↗
DOE OSTI2025

Measuring the Debye energy in superconductors via two-electron photoemission spectroscopy

In this work, we demonstrate theoretically that double angle resolved photoemission spectroscopy (2eARPES) can directly probe the existence of Cooper pairs away from the Fermi surface, and can thus provide insight into the characteristic energy scale around the Fermi surface, the Debye energy, in which electrons are bound into Cooper pairs. To this end, we compute the photoelectron counting rate 𝑃 (2) in two different types of unconventional superconductors, a 𝑑 𝑥 2 −𝑦 2 -wave superconductor, and a topological superconductor with a broken time-reversal symmetry. We show that 𝑃 (2) provides insight into the relative strength of intra- and interband pairing in multiband systems, as well as into the spin polarization of the bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Mathematical Model of Bubble Sloshing Dynamics for Cryogenic Liquid Helium in Orbital Spacecraft Dewar Container

A generalized mathematical model is investigated of sloshing dynamics for dewar containers, partially filled with a liquid of cryogenic superfluid helium 2, driven by both gravity gradient and jitter accelerations applicable to two types of scientific spacecrafts, which are eligible to carry out spinning motion and/or slew motion to perform scientific observations during normal spacecraft operation. Two examples are given for the Gravity Probe-B (GP-B) with spinning motion, and the Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) with slew motion, which are responsible for the sloshing dynamics. Explicit mathematical expressions for the modelling of sloshing dynamics to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics will be based on the noninertial frame spacecraft bound coordinate, and we will solve the time-dependent three-dimensional formulations of partial differential equations subject to initial and boundary conditions. Explicit mathematical expressions of boundary conditions lo cover capillary force effects on the liquid-vapor interface in microgravity environments are also derived. Results of the simulations of the mathematical model are illustrated.

Hung, R. J.↗
DOE OSTI2026

Mechanism of Catechol Oxidation by the Coupled Bicupric Active Site of Tyrosinase: Completion of the Oxygenase/Oxidase Reaction Cycle

Tyrosinase contains a coupled binuclear copper (CBC) active site, which in its bicuprous form (deoxy-Ty) binds O 2 to form a side-on peroxide [Cu(II) 2 O 2 ] 2+ intermediate (oxy-Ty) that performs the regioselective monooxygenation of monophenols to catechols and their subsequent 2e − oxidation to quinones. Previously, we used spectroscopic, kinetic, and computational methods to elucidate the mechanism of the initial steps in the monooxygenation reaction. Herein, we investigated the final step in catecholate formation and provide experimental and computational results elucidating the catechol oxidation reaction, formally a proton-coupled 2e − process. We employed single-turnover stoppedflow absorption to observe the elusive catecholate-Cu(II) 2 OH intermediate via the anaerobic reaction of resting Cu(II) 2 OH Ty (met-Ty) with the catecholate substrate. This intermediate was cryo-trapped and characterized by electron paramagnetic resonance and X-ray absorption spectroscopies. These experimental results were correlated to quantum mechanics/molecular mechanics (QM/MM) and QM calculations to describe the complete catalytic cycle of tyrosinase, revealing that the 2e − oxidation of catechol to quinone involves two steps: (i) coupled 1H + /1e − transfer from the bound monoanionic catecholate to the bridged hydroxide of the met-Ty active site, followed by (ii) the second 1e − transfer. The latter is calculated to be the rate-limiting step in catechol oxidation, confirmed by experimental solvent kinetic isotope effect studies. Our computational data suggest that quinone release from the protein provides the necessary driving force for this reaction. These results establish a detailed description of this oxidase cycle of the tyrosinase mechanism and more broadly provide molecular-level insights into the diverse reactivity of CBC sites in biology.

QM/MM modeling↗
NASA NTRS1982

Spectroscopy of the O I 989- and 7990-A multiplets in the dayglow and aurora

Several examples are presented to illustrate the behavior of the 989- to 7990-A complex. For the most part, these are chosen to correspond to particular observations of the airglow and aurora. In particular, the 989-A dayglow is computed for comparison with the data of Gentieu et al. (1979). In addition, line ratios are provided for comparison with the high-resolution data reported by Christensen et al. (1982). Several examples of auroral phenomena, including expected emissions from the dayside cleft region, are adduced, and the implications of high-resolution observations of line ratios and selective absorption by N2 are addressed. Finally, the utility of 989- to 7990-A multiplets as diagnostics of the atmospheric O I abundance is studied.

Meier, R. R.↗
DOE OSTI2025

Tunable Few-Layer van der Waals Crystals and Heterostructures as Emerging Energy and Quantum Materials (Final Technical Report)

2D and layered (van der Waals) semiconductors offer extraordinary opportunities for manipulating optically excited charge carriers, many-body excitations, and non-charge based quantum numbers. To date, research has focused on a limited group of materials, mostly transition metal dichalcogenides in the monolayer limit. Other van der Waals semiconductors, and especially few-layer to multilayer crystals and their heterostructures, carry large potential for the discovery of phenomena of interest for future energy and information technologies. But they remain largely unexplored, often due to a lack of access to high-quality materials and approaches for measuring their properties at the relevant scales. The goal of this project was to develop an EPSCoR-State/National Laboratory Partnership that addresses the challenges of preparing high-quality van der Waals semiconductors and of probing their structure, composition, and especially their optoelectronic and photonic properties, near the atomic scale using electron microscopy techniques. A central component of the project was the development of advanced methods for electron microscopy and electron-excited spectroscopy, taking advantage of unique samples as well as leading capabilities and expertise at the partner institutions. Efforts to advance leading-edge techniques was supported by ancillary developments, such as precision sample preparation for electron microscopy/spectroscopy, coordinated chemical imaging, and analytical electron microscopy. Experiments in materials synthesis and technique development were closely linked to theory and computation. The results obtained under this project yielded multifaceted benefits to the involved partners and their institutions, DOE-BES, the wider scientific community, and society at large, particularly in the State of Nebraska through dividends from knowledge and human capital generated under the project.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of self-generated magnetic fields on x-ray emission in Kr-filled targets at the National Ignition Facility

We examine the effects of self-generated magnetic fields in a Kr gas pipe x-ray source platform. X-ray emission from Kr plasma is dependent on the plasma conditions, as the ionization state is largely a function of temperature. Magnetic fields are known to limit heat conduction, which increases temperature. We show that the emission in simulations of the gas pipe x-ray source is dependent on how self-generated magnetic fields are modeled. The inclusion of self-generated magnetic fields in simulations more accurately captures the emission of lower energy x-ray emission (L-shell), bringing results closer to experiments. The modeled x-ray emission and self-generated magnetic fields are shown to be particularly sensitive to the inclusion of the Nernst effect in simulations. Severely limiting the Nernst effect leads to a hotter Kr plasma, which can account for the discrepancy seen in earlier studies. By modifying the Nernst effect multiplier, we can achieve better experimental agreement in x-ray emission from gas pipes; the value of the multiplier that leads to the best agreement is dependent on the laser power of the drive. Currently, the suppression factor of the Nernst effect needed for high power drives (PL>200 TW) is more restrictive than what is currently put forward by non-local models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1984

Spectrophotometry of extreme helium stars - Ultraviolet fluxes and effective temperatures

Ultraviolet flux distributions are presented for the extremely helium rich stars BD +10 deg 2179, HD 124448, LSS 3378, BD -9 deg 4395, LSE 78, HD 160641, LSIV -1 deg 2, BD 1 deg 3438, HD 168476, MV Sgr, LS IV-14 deg 109 (CD -35 deg 11760), LSII +33 deg 5 and BD +1 deg 4381 (LSIV +2 deg 13) obtained with the International Ultraviolet Explorer (IUE). Broadband photometry and a newly computed grid of line blanketed model atmospheres were used to determine accurate angular diameters and total stellar fluxes. The resultant effective temperatures are in most cases in satisfactory agreement with those based on broadband photometry and/or high resolution spectroscopy in the visible. For two objects, LSII +33 deg 5 and LSE 78, disagreement was found between the IUE observations and broadband photometry: the colors predict temperatures around 20,000 K, whereas the UV spectra indicate much lower photospheric temperatures of 14,000 to 15,000 K. The new temperature scale for extreme helium stars extends to lower effective temperatures than that of Heber and Schoenberner (1981) and covers the range from 8,500 K to 32,000 K. Previously announced in STAR as N83-24433

Heber, U.↗
NASA NTRS1994

Sloshing dynamics modulated angular momentum fluctuations actuated by gravity gradient acceleration associated with spacecraft slew motion

The mathematical formulation of orbital spacecraft sloshing dynamics for a partially filled cryogenic superfluid liquid helium II in a dewar container actuated by the gravity gradient acceleration associated with slew motion is studied. The Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) spacecraft is chosen as a practical example in this study. Explicit mathematical expressions which manage orbital galaxy gradient acceleration with slew motion which is acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics is based on the non-inertia frame spacecraft bound coordinates and the solution of time-dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. This study discloses the capillary effect of sloshing dynamics governed liquid-vapor interface fluctuations, angular momentum and moment fluctuations of fluid system, and also buble mass center fluctuations driven by the gravity gradient acceleration associated with slew motion which affects the stability of the orbital spacecraft fluid system in a microgravity environment.

Hung, R. J.↗
NASA NTRS1995

Improved Optics For Quasi-Elastic Light Scattering

Improved optical train devised for use in light-scattering measurements of quasi-elastic light scattering (QELS) and laser spectroscopy. Measurements performed on solutions, microemulsions, micellular solutions, and colloidal dispersions. Simultaneous measurements of total intensity and fluctuations in total intensity of light scattered from sample at various angles provides data used, in conjunction with diffusion coefficients, to compute sizes of particles in sample.

Cheung, Harry Michael↗
NASA NTRS2007

NASA Tech Briefs, March 2007

Topics include: Advanced Systems for Monitoring Underwater Sounds; Wireless Data-Acquisition System for Testing Rocket Engines; Processing Raw HST Data With Up-to-Date Calibration Data; Mobile Collection and Automated Interpretation of EEG Data; System for Secure Integration of Aviation Data; Servomotor and Controller Having Large Dynamic Range; Digital Multicasting of Multiple Audio Streams; Translator for Optimizing Fluid-Handling Components; AIRSAR Web-Based Data Processing; Pattern Matcher for Trees Constructed From Lists; Reducing a Knowledge-Base Search Space When Data Are Missing; Ground-Based Correction of Remote-Sensing Spectral Imagery; State-Chart Autocoder; Pointing History Engine for the Spitzer Space Telescope; Low-Friction, High-Stiffness Joint for Uniaxial Load Cell; Magnet-Based System for Docking of Miniature Spacecraft; Electromechanically Actuated Valve for Controlling Flow Rate; Plumbing Fixture for a Microfluidic Cartridge; Camera Mount for a Head-Up Display; Core-Cutoff Tool; Recirculation of Laser Power in an Atomic Fountain; Simplified Generation of High-Angular-Momentum Light Beams; Imaging Spectrometer on a Chip; Interferometric Quantum-Nondemolition Single-Photon Detectors; Ring-Down Spectroscopy for Characterizing a CW Raman Laser; Complex Type-II Interband Cascade MQW Photodetectors; Single-Point Access to Data Distributed on Many Processors; Estimating Dust and Water Ice Content of the Martian Atmosphere From THEMIS Data; Computing a Stability Spectrum by Use of the HHT; Theoretical Studies of Routes to Synthesis of Tetrahedral N4; Estimation Filter for Alignment of the Spitzer Space Telescope; Antenna for Measuring Electric Fields Within the Inner Heliosphere; Improved High-Voltage Gas Isolator for Ion Thruster; and Hybrid Mobile Communication Networks for Planetary Exploration.

Source record↗
NASA NTRS1982

Spectral photometry of extreme helium stars: Ultraviolet fluxes and effective temperature

Ultraviolet flux distributions are presented for the extremely helium rich stars BD +10 deg 2179, HD 124448, LSS 3378, BD -9 deg 4395, LSE 78, HD 160641, LSIV -1 deg 2, BD 1 deg 3438, HD 168476, MV Sgr, LS IV-14 deg 109 (CD -35 deg 11760), LSII +33 deg 5 and BD +1 deg 4381 (LSIV +2 deg 13) obtained with the International Ultraviolet Explorer (IUE). Broad band photometry and a newly computed grid of line blanketed model atmospheres were used to determine accurate angular diameters and total stellar fluxes. The resultant effective temperatures are in most cases in satisfactory agreement with those based on broad band photometry and/or high resolution spectroscopy in the visible. For two objects, LSII +33 deg 5 and LSE 78, disagreement was found between the IUE observations and broadband photometry: the colors predict temperatures around 20,000 K, whereas the UV spectra indicate much lower photospheric temperatures of 14,000 to 15,000 K. The new temperature scale for extreme helium stars extends to lower effective temperatures than that of Heber and Schoenberner (1981) and covers the range from 8,500 K to 32,000 K.

Drilling, J. S.↗
NASA NTRS2011

An Icy Kuiper-Belt Around the Young Solar-Type Star HD 181327

HD 181327 is a young Main Sequence F5/F6 V star belonging to the Beta Pictoris moving group (age approx 12 Myr). It harbors an optically thin belt of circumstellar material at approx90 AU, presumed to result from collisions in a populat.ion of unseen planetesimals. Aims. We aim to study the dust properties in the belt in great details, and to constrain the gas-to-dust ratio. Methods. We obtained far-IR photometric observations of HD 181327 with the PACS instrument onboard the Herschel Space Observatory, complemented by new 3.2 nun observations carried with the ATCA array. The geometry of the belt is constrained with newly reduced HST /NICMOS scattered light images that break the degeneracy between the disk geometry and the dust properties. We then use the radiative transfer code GRaTer to compute a large grid of dust models, and we apply a Bayesian inference method to identify the grain models that best reproduce the SED. We attempt to detect the oxygen and ionized carbon fine-structure lines with Herschel/PACS spectroscopy, providing observables to our photochemical code ProDiMo. Results. The HST observations confirm that the dust is confined in a narrow belt. The continuum is detected with Herschel/PACS completing nicely the SED in the far-infrared. The disk is marginally resolved with both PACS and ATCA. A medium integration of the gas spectral lines only provides upper limits on the [OI] and [CII] line fluxes. We show that the HD 181327 dust disk consists of micron-sized grains of porous amorphous silicates and carbonaceous material surrounded by an import.ant layer of ice for a total dust mass of approx 0.05 stellar Mass. We discuss evidences that the grains consists of fluffy aggregates. The upper limits on the gas atomic lines do not provide unambiguous constraints: only if the PAH abundance is high, the gas mass must be lower than approx 17 Stellar Mass Conclusions. Despite the weak constraints on the gas disk, the age of HD 181327 and the properties of the dust disk suggest that it has passed the stage of gaseous planets formation. The dust reveals a population of icy planetesimals, similar to the primitive Edgeworth-Kuiper Belt, that may be a source for the future delivery of water and volatiles onto forming terrestrial planets.

Lebreton, J.↗