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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The electrode–electrolyte interface of Cu via modulation excitation X-ray absorption spectroscopy

The development and application of modulation excitation X-ray absorption spectroscopy with sub-second resolution and better than 0.02% detection sensitivity unveils the kinetics of the anodic oxidation of Cu in bicarbonate electrolytes. Accessing the electrode–electrolyte interface under operating conditions and capturing time-resolved kinetics remain challenging in electrochemical studies. Copper's interfacial oxidation dynamics remain unclear despite extensive research. Modulation excitation X-ray absorption spectroscopy (ME-XAS) was used to probe Cu in 100 mM KHCO 3 with sub-second sensitivity, revealing that hydroxide forms 30 ± 10 ms before the appearance of Cu 2 O at positive potentials (0 to 0.5 V vs. RHE) near open-circuit conditions. From −0.4 to 0.8 V vs. RHE, hydroxide coverage reaches 49%, accompanied by a balanced presence of Cu( i ) and Cu( ii ) oxides. These insights into Cu interfacial redox behavior under intermittent renewable energy operation—relevant to CO 2 electrolyzer durability—enhance our fundamental understanding of electrochemical interfaces.

Garcia-Esparza, Angel T↗
DOE OSTI2025

Investigating the mechanism of copper–carbon interactions in ultraconductor materials via in situ thermal X-ray and Raman spectroscopy

Improving energy transfer efficiency is critical to advancing technologies for a more sustainable future. Nanoscale materials, specifically metal–carbon composites such as ultraconductors, have shown promise in this field due to their enhanced electrical and thermal conductivities. However, the origin of the enhancement has yet to be determined. Prior research has primarily explored these materials at room temperature in an attempt to explain this phenomenon, but these materials have not yet been examined under enhanced thermal conditions. This study probes ultraconductor materials during the heating process to uncover the origins of their enhanced thermal conductivity. Understanding the mechanism underpinning the enhanced properties of the material could lead to increased property enhancement and therefore improved performance in energy transfer technologies. In this work we employ in situ thermal X-ray absorption near edge spectroscopy (XANES) and Raman spectroscopy to characterize copper-based covetic materials, revealing how thermal conditions influence the bonding environment and interaction between the copper and infused carbon. Our findings suggest that heating the materials does not result in the formation of chemical bonds between the carbon and copper framework of the material but rather points to a primarily physical interaction within the sample. Furthermore, we hypothesize possible mechanisms underlying the nature of the physical interaction leading to enhanced properties. These insights contribute to a deeper understanding of the material's behavior under relevant thermal conditions and highlight its potential for integration into next-generation energy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Elucidating Norrish type I reactive pathways by ultrafast X-ray absorption spectroscopy

Norrish type I reactions selectively cleave carbon–carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive manufacturing and dental UV curing applications, the nature of the photochemically active state and its population mechanism remain insufficiently understood. Detailed mechanistic insight requires mapping of the photoexcited population flow involving internal conversion and intersystem crossing. We present a time-domain study of gas phase acetophenone as a prototypical aromatic carbonyl combining soft X-ray time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy at the oxygen K-edge with ab initio multiple spawning (AIMS) simulations. Exploiting the specific sensitivity of TR-NEXAFS spectroscopy to states with nπ* character, we observe population transfer from the initially excited 1 ππ* state to the 1 nπ* state with a time constant of (0.13 ± 0.02) ps after an initial induction period of (0.12 ± 0.02) ps without population transfer, in quantitative agreement with the AIMS simulations. The population in the 1 nπ* state subsequently decays via intersystem crossing, likely mediated by a 3 ππ* state, within (3.17 ± 0.66) ps to a long-lived 3 nπ* state, which is presumed to be active towards Norrish type I chemistry.

Graßl, Martin [SLAC National Accelerator Laborator↗
DOE OSTI2016

Applications of Doppler-free saturation spectroscopy for edge physics studies (invited)

Doppler-free saturation spectroscopy provides a very powerful method to obtain detailed information about the electronic structure of the atom through measurement of the spectral line profile. This is achieved through a significant decrease in the Doppler broadening and essentially an elimination of the instrument broadening inherent to passive spectroscopic techniques. In this paper we present the technique and associated physics of Doppler-free saturation spectroscopy in addition to how one selects the appropriate transition. Simulations of H{sub δ} spectra are presented to illustrate the increased sensitivity to both electric field and electron density measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Feasibility of line-ratio spectroscopy on helium and neon as edge diagnostic tool for Wendelstein 7-X

A beam emission spectroscopy system on thermal helium (He) and neon (Ne) has been set up at Wendelstein 7-X to measure edge electron temperature and density profiles utilizing the line-ratio technique or its extension by the analysis of absolutely calibrated line emissions. The setup for a first systematic test of these techniques of quantitative atomic spectroscopy in the limiter startup phase (OP1.1) is reported together with first measured profiles. Lastly, this setup and the first results are an important test for developing the technique for the upcoming high density, low temperature island divertor regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy

Femtosecond extreme ultraviolet transient absorption spectroscopy is used to explore strong-field ionization induced dynamics in selenophene (C 4 H 4 Se). The dynamics are monitored in real-time from the viewpoint of the Se atom by recording the temporal evolution of element-specific spectral features near the Se 3d inner-shell absorption edge (~58 eV). The interpretation of the experimental results is supported by first-principles time-dependent density functional theory calculations. The experiments simultaneously capture the instantaneous population of stable molecular ions, the emergence and decay of excited cation states, and the appearance of atomic fragments. The experiments reveal, in particular, insight into the strong-field induced ring-opening dynamics in the selenophene cation, which are traced by the emergence of non-cyclic molecules as well as the liberation of Se + ions within an overall time scale of approximately 170 fs. In this study, we propose that both products may be associated with dynamics on the same electronic surfaces but with different degrees of vibrational excitation. The time-dependent inner-shell absorption features provide direct evidence for a complex relaxation mechanism that may be approximated by a two-step model, whereby the initially prepared, excited cyclic cation decays within τ 1 = 80 ± 30 fs into a transient molecular species, which then gives rise to the emergence of bare Se + and ring-open cations within an additional τ 2 = 80 ± 30 fs. The combined experimental and theoretical results suggest a close relationship between σ* excited cation states and the observed ring-opening reactions. In conclusion, the findings demonstrate that the combination of femtosecond time-resolved core-level spectroscopy with ab initio estimates of spectroscopic signatures provide new insights into complex, ultrafast photochemical reactions such as ring-opening dynamics in organic molecules in real-time and with simultaneous sensitivity for electronic and structural rearrangements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Residual stress determination in oxide layers at different length scales combining Raman spectroscopy and X-ray diffraction: Application to chromia-forming metallic alloys

In oxidizing environments, the protection of metals and alloys against further oxidation at high temperature is provided by the oxide film itself. This protection is efficient only if the formed film adheres well to the metal (substrate), i.e., without microcracks and spalls induced by thermomechanical stresses. In this study, the residual stresses at both macroscopic and microscopic scales in the oxide film adhering to the substrate and over the damaged areas have been rigorously determined on the same samples for both techniques. Ni-30Cr and Fe-47Cr alloys have been oxidized together at 900 and 1000 °C, respectively, to create films with a thickness of a few microns. A multi-scale approach was adopted: macroscopic stress was determined by conventional X-ray diffraction and Raman spectroscopy, while microscopic residual stress mappings were performed over different types of bucklings using Raman micro-spectroscopy and synchrotron micro-diffraction. A very good agreement is found at macro- and microscales between the residual stress values obtained with both techniques, giving confidence on the reliability of the measurements. In addition, relevant structural information at the interface between the metallic substrate and the oxide layer was collected by micro-diffraction, a non-destructive technique that allows mapping through the oxide layer, and both the grain size and the crystallographic orientation of the supporting polycrystalline metal located either under a buckling or not were measured.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of periodically driven systems by x-ray absorption spectroscopy using asynchronous data collection mode

Here, we report the development, testing, and demonstration of a setup for modulation excitation spectroscopy experiments at the Inner Shell Spectroscopy beamline of National Synchrotron Light Source - II. A computer algorithm and dedicated software were developed for asynchronous data processing and analysis. We demonstrate the reconstruction of X-ray absorption spectra for different time points within the modulation pulse using a model system. This setup and the software are intended for a broad range of functional materials which exhibit structural and/or electronic responses to the external stimulation, such as catalysts, energy and battery materials, and electromechanical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Note: Micro-channel array crucible for isotope-resolved laser spectroscopy of high-temperature atomic beams

Here, we present a novel compact design for a multichannel atomic oven which generates collimated beams of refractory atoms for fieldable laser spectroscopy. Using this resistively heated crucible, we demonstrate spectroscopy of an erbium sample at 1300 °C with improved isotopic resolution with respect to a single-channel design. In addition, our oven has a high thermal efficiency. By minimizing the surface area of the crucible, we achieve 2000 °C at 140 W of applied electrical power. As a result, the design does not require any active cooling and is compact enough to allow for its incorporation into fieldable instruments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Brillouin-Mandelstam spectroscopy of standing spin waves in a ferrite waveguide

This article reports results of experimental investigation of the spin wave interference over large distances in the Y 3 Fe 2 (FeO 4 ) 3 waveguide using Brillouin-Mandelstam spectroscopy. Two coherent spin waves are excited by the micro-antennas fabricated at the edges of the waveguide. The amplitudes of the input spin waves are adjusted to provide approximately the same intensity in the central region of the waveguide. The relative phase between the excited spin waves is controlled by the phase shifter. The change of the local intensity distribution in the standing spin wave is monitored using Brillouin-Mandelstam light scattering spectroscopy. Experimental data demonstrate the oscillation of the scattered light intensity depending on the relative phase of the interfering spin waves. The oscillations of the intensity, tunable via the relative phase shift, are observed as far as 7.5 mm away from the spin-wave generating antennas at room temperature. The obtained results are important for developing techniques for remote control of spin currents, with potential applications in spin-based memory and logic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

The ultrafast excited state dynamics of the smallest polyene, trans-1,3-butadiene, were studied by femtosecond time-resolved photoelectron-photoion coincidence (TRPEPICO) spectroscopy. The evolution of the excited state wavepacket, created by pumping the bright 1 B u (ππ*) electronic state at its origin of 216 nm, is projected via one- and two-photon ionization at 267 nm onto several ionization continua. The results are interpreted in terms of Koopmans’ correlations and Franck-Condon factors for the excited and cationic states involved. The known predissociative character of the cation excited states is utilized to assign photoelectron bands to specific continua using TRPEPICO spectroscopy. This permits us to report the direct observation of the famously elusive S 1 (2 1 A g ) dark electronic state during the internal conversion of trans 1,3-butadiene. Our phenomenological analysis permits the spectroscopic determination of several important time constants. We report the overall decay lifetimes of the 1 1 B u and 2 1 A g states and observe the re-appearance of the hot ground state molecule. We argue that the apparent dephasing time of the S 2 (1 1 B u ) state, which leads to the extreme breadth of the absorption spectrum, is principally due to large amplitude torsional motion on the 1 B u surface in conjunction with strong non-adiabatic couplings via conical intersections, whereupon nuclear wavepacket revivals to the initial Franck-Condon region become effectively impossible. Lastly, in Paper II [W. J. Glover et al., J. Chem. Phys. 148, 164303 (2018)], ab initio multiple spawning is used for on-the-fly computations of the excited state non-adiabatic wavepacket dynamics and their associated TRPEPICO observables, allowing for direct comparisons of experiment with theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Visible spectroscopy diagnostics for tungsten source assessment in the WEST tokamak: First measurements

The present work concerns the measurements obtained with the Tungsten (W) Environment in Steady-state Tokamak (WEST) visible spectroscopy system during the first experimental campaign. This system has been developed in the framework of the WEST project that equipped the existing Tore Supra device with a tungsten divertor in order to test actively cooled tungsten Plasma Facing Components (PFC) in view of preparing for ITER operation. The goal of this diagnostic is to measure the PFC sources and the deuterium recycling with spectral, spatial, and temporal resolution adapted to the predicted power deposition profiles on the objects observed. Three kinds of PFCs are monitored: the Ion Cyclotron Resonance Heating (ICRH) antenna and Low Hybrid Current Drive (LHCD) launcher W limiters; one of the 6 W inner bumpers; and the upper and lower W divertors. Large-aperture in-vessel actively cooled optical systems (f-number ~ 3) were installed for each view and connected to optical fibres. A total of 240 optical fibers can be distributed on various detection systems including a fast response-time, multi-channel, filtered photodetector-based “Filterscope” system, developed by Oak Ridge National Laboratory (USA) as well as grating spectrometers optimized for multi-sightline analysis. The first WEST experimental campaign conducted in 2017 has been dedicated to plasma start-up development during which the visible spectroscopy system has provided crucial information related to the impurity content first and then impurity sources. The diagnostic setup for that first experimental campaign was limited to the inner bumper and outer limiters but was sufficient to demonstrate that the optical setup was in accordance with the specifications. The radiance calibration procedure allowed us to estimate fluxes from the main limiter of about 8 × 10 18 atoms/(s m 2 ) and to show a first W source radial profile along the outboard limiter.

Meyer, O.↗
DOE OSTI2018

Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy

The computation and interpretation of nonlinear vibrational spectroscopy is of vital importance for understanding a wide range of dynamical processes in molecular systems. Here, we introduce an approach to evaluate multi-time response functions in terms of multi-time double symmetrized Kubo transformed thermal correlation functions. Furthermore, we introduce a multi-time extension of ring polymer molecular dynamics to evaluate these Kubo transforms. Benchmark calculations show that the approximations are useful for short times even for nonlinear operators, providing a consistent improvement over classical simulations of multi-time correlation functions. In conclusion, the introduced methodology thus provides a practical way of including nuclear quantum effects in multi-time response functions of non-linear optical spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Active spectroscopy measurements of the deuterium temperature, rotation, and density from the core to scrape off layer on the DIII-D tokamak (invited)

Main-ion charge exchange recombination spectroscopy (MICER) uses the neutral beam induced D α spectrum to measure the local deuterium ion ( D + ) temperature, rotation, and density, as well as parameters related to the neutral beams, fast ions, and magnetic field. An edge MICER system consisting of 16 densely packed chords was recently installed on DIII-D, extending the MICER technique from the core to the pedestal and steep gradient region of H-mode plasmas where the D + and commonly measured impurity ion properties can differ significantly. A combination of iterative collisional radiative modeling techniques and greatly accelerated spectral fitting allowed the extension of this diagnostic technique to the plasma edge where the steep gradients introduce significant diagnostic challenges. The importance of including the fast ion Dα emission in the fit to the spectrum for the edge system is investigated showing that it is typically not important except for cases which can have significant fast ion fractions near the plasma edge such as QH-mode. Example profiles from an Ohmic L-mode and a high power ITER baseline case show large differences in the toroidal rotation of the two species near the separatrix including a strong co-current D + edge rotation. As a result, the measurements and analysis demonstrate the state of the art in active spectroscopy and integrated modeling for diagnosing fusion plasmas and the importance of direct main ion measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Ultrafast time-resolved extreme ultraviolet (XUV) photoelectron spectroscopy of hole transfer in a Zn/n-GaP Schottky junction

The addition of a metal overlayer to a semiconductor photocatalyst is a frequently used synthetic route to passivate the surface and, via the formation of a Schottky barrier, to enhance catalytic activity of the photocatalyst material. While it is known that Schottky junctions decrease recombination by charge separation, measurements of the depletion region dynamics have remained elusive. Here, we use ultrafast pump-probe transient photoelectron spectroscopy to measure material-specific dynamics of the Zn/n-GaP(100) system. Through photoemission measurements the Schottky barrier height is determined to be 2.1± 0.1eV at 10 monolayers of total Zn deposition. Transient photoemission measurements utilizing a 400 nm pump pulse show that, after excitation, holes are transferred from n-GaP(100) to the Zn overlayer within a few ps, as evidenced by shifts of the Zn 3d and Ga 3d core levels to higher binding energies. Within the timescale of the experiment (130 ps) no carrier recombination is observed in the junction. Furthermore, a long-lived surface photovoltage signal is observed at times >1 ms after photoexcitation. This work further exemplifies the potential of transient extreme ultraviolet photoelectron spectroscopy as a material-specific technique for the study of heterojunctions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A capacitance spectroscopy-based platform for realizing gate-defined electronic lattices

Electrostatic confinement in semiconductors provides a flexible platform for the emulation of interacting electrons in a two-dimensional lattice, including in the presence of gauge fields. This combination offers the potential to realize a wide host of quantum phases. Capacitance spectroscopy demonstrates a technique that allows one to directly probe the density of states of such two-dimensional electron systems. Here, we present a measurement and fabrication scheme that builds on capacitance spectroscopy and allows for the independent control of density and periodic potential strength imposed on a two-dimensional electron gas. We characterize disorder levels and (in)homogeneity and develop and optimize different gating strategies at length scales where interactions are expected to be strong. A continuation of these ideas might see to fruition the emulation of interaction-driven Mott transitions or Hofstadter butterfly physics

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Study of trap levels in β-Ga 2 O 3 by thermoluminescence spectroscopy

Electronic defects with shallow and deep levels in β-Ga 2 O 3 single crystals were investigated by thermoluminescence (TL) spectroscopy. Undoped, Fe-doped, Sn-doped, and Mg-doped β-Ga 2 O 3 single crystals grown by different methods were studied, and thermal activation energies of defects were calculated using the initial rise method. Hall-effect measurements and optical absorption spectroscopy were performed to determine the electrical transport properties and optical bandgaps. It was found that the dopants do not have any effect on the bandgap energy, which is important for comparing the trap levels in the samples. Three deep trap levels were found in the undoped crystals; the activation energy, ED, and concentration of defect centers for all of them have slightly changed after doping with Fe and Mg. Fe doping induced an additional defect center with activation energy of 0.62 eV. The measurements revealed the absence of TL emission in Sn doped crystals indicating that Sn doping may quench luminescence centers or modified some original electronic defects to inactive electron traps. The second interpretation “decrease of traps” may align with the successful incorporation of Sn as a donor and the high conductivity of Sn doped crystals revealed from Hall-effect measurements. This work also illustrates that the semi-insulating characteristics of Fe and Mg doped Ga 2 O 3 are associated with the increase of the concentration of original traps in the crystal as well as the formation of new electron traps acting as deep acceptors. Recombination centers in all crystals are assumed to be associated with iron impurities.

74 ATOMIC AND MOLECULAR PHYSICS↗