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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 OSTI2018

Aperiodic reflection diffraction gratings for soft X-ray radiation and their application

We briefly review the works concerned with the development and experimental use of the spectral instruments based on aperiodic reflection gratings whose spacing varies monotonically across the aperture according to a prescribed law (VLS gratings). The review considers the employment of VLS-grating instruments intended for the spectroscopy of laboratory and astrophysical plasmas, including the diagnostics of relativistic laser plasmas, for measuring X-ray laser linewidths, for recording the high-order harmonics of laser radiation, the radiation of fast electric discharges and other laboratory X-ray sources, as well as in reflectometry, X-ray fluorescence analysis and microscopy with the use of synchrotron radiation and laser-plasma radiation, and in emission spectroscopy combined with an electron microscope. Also discussed are achievements in the recently undertaken design and development of special-purpose VLS spectrometers intended for the investigation of the electronic structure of different materials and molecules by the spectroscopic technique of resonant inelastic X-ray scattering of synchrotron radiation. We describe flat-field grazing-incidence spectrometers with concave VLS gratings, which are compatible with modern CCD detectors, as well as plane VLS gratings, which are the key elements of scanning high- and ultrahigh-resolution spectrometers/monochromators with a constant deviation angle and stigmatic (imaging) spectrometers, which are also compatible with CCD detectors. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Extreme electron polaron spatial delocalization in π-conjugated materials

Significance π-Conjugated organic molecules offer an added dimension to traditional inorganic materials in transistors, solar cells, and light-emitting diodes. The spatial extent over which charges are spread within an organic structure is associated with a material’s suitability for these applications. Here, using two experimental spectroscopic techniques, coupled with computational analysis, we determine the distribution of negative charges within designed organic molecules comprised of multiple π-conjugated repeat units. We find that negative charges in these highly conjugated organic structures are dispersed over greater areas relative to any other organic material that has been studied to date. This discovery is significant, as the design of organic materials that adeptly accommodate and transmit negative charges remains a significant challenge in materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Multidimensional photon correlation spectroscopy of cavity polaritons

Significance We propose a spectroscopic technique that can track the time-dependent state of a dressed molecule in an optical cavity (polariton) by measuring coincidence of two emitted photons. The proposed technique offers an independent control of the spectral and temporal resolution; single-photon detection allows for low-intensity measurements, which do not disturb the state of the cavity field, and time-dependent atom/cavity coupling provides a control tool. Tracking the evolution of the polariton states with time-dependent atom/cavity coupling should be of interest in photochemistry and photobiology and could improve fundamental understanding of many physical processes in strongly coupled atom/radiation states. Possible applications include chemical sensors and quantum information processing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites

A direct, catalytic conversion of benzene to phenol would have wide-reaching economic impacts. Fe zeolites exhibit a remarkable combination of high activity and selectivity in this conversion, leading to their past implementation at the pilot plant level. There were, however, issues related to catalyst deactivation for this process. Mechanistic insight could resolve these issues, and also provide a blueprint for achieving high performance in selective oxidation catalysis. Recently, we demonstrated that the active site of selective hydrocarbon oxidation in Fe zeolites, named α-O, is an unusually reactive Fe(IV)=O species. Here, we apply advanced spectroscopic techniques to determine that the reaction of this Fe(IV)=O intermediate with benzene in fact regenerates the reduced Fe(II) active site, enabling catalytic turnover. At the same time, a small fraction of Fe(III)-phenolate poisoned active sites form, defining a mechanism for catalyst deactivation. Density-functional theory calculations provide further insight into the experimentally defined mechanism. The extreme reactivity of α-O significantly tunes down (eliminates) the rate-limiting barrier for aromatic hydroxylation, leading to a diffusion-limited reaction coordinate. This favors hydroxylation of the rapidly diffusing benzene substrate over the slowly diffusing (but more reactive) oxygenated product, thereby enhancing selectivity. This defines a mechanism to simultaneously attain high activity (conversion) and selectivity, enabling the efficient oxidative upgrading of inert hydrocarbon substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Topology on a new facet of bismuth

Bismuth-based materials have been instrumental in the development of topological physics, even though bulk bismuth itself has been long thought to be topologically trivial. A recent study has, however, shown that bismuth is in fact a higher-order topological insulator featuring one-dimensional (1D) topological hinge states protected by threefold rotational and inversion symmetries. In this paper, we uncover another hidden facet of the band topology of bismuth by showing that bismuth is also a first-order topological crystalline insulator protected by a twofold rotational symmetry. As a result, its ( 1 1 ¯ 0 ) surface exhibits a pair of gapless Dirac surface states. Remarkably, these surface Dirac cones are “unpinned” in the sense that they are not restricted to locate at specific k points in the ( 1 1 ¯ 0 ) surface Brillouin zone. These unpinned 2D Dirac surface states could be probed directly via various spectroscopic techniques. Our analysis also reveals the presence of a distinct, previously uncharacterized set of 1D topological hinge states protected by the twofold rotational symmetry. Our study thus provides a comprehensive understanding of the topological band structure of bismuth.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS 2 from time-dependent GW approach

Time-resolved, angle-resolved photoemission spectroscopy (TR-ARPES) is a one-particle spectroscopic technique that can probe excitons (two-particle excitations) in momentum space. We present an ab initio, time-domain GW approach to TR-ARPES and apply it to monolayer MoS 2 . We show that photoexcited excitons may be measured and quantified as satellite bands and lead to the renormalization of the quasiparticle bands. These features are explained in terms of an exciton-Floquet phenomenon induced by an exciton time–dependent bosonic field, which are orders of magnitude stronger than those of laser field–induced Floquet bands in low-dimensional semiconductors. Our findings imply a way to engineer Floquet matter through the coherent oscillation of excitons and open the new door for mechanisms for band structure engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum interferometry and pathway selectivity in the nonlinear response of photosynthetic excitons

We propose a time–frequency resolved spectroscopic technique which employs nonlinear interferometers to study exciton–exciton scattering in molecular aggregates. A higher degree of control over the contributing Liouville pathways is obtained as compared to classical light. We show how the nonlinear response can be isolated from the orders-of-magnitude stronger linear background by either phase matching or polarization filtering. Both arise due to averaging the signal over a large number of noninteracting, randomly oriented molecules. We apply our technique to the Frenkel exciton model which excludes charge separation for the photosystem II reaction center. We show how the sum of the entangled photon frequencies can be used to select two-exciton resonances, while their delay times reveal the single-exciton levels involved in the optical process.

Science & Technology - Other Topics↗
DOE OSTI2020

Criegee intermediates: production, detection and reactivity

In the context of tropospheric chemistry, Criegee intermediates denote carbonyl oxides with biradical/zwitterionic character (R 1 R 2 COO) that form during the ozonolysis of alkenes. First discovered almost 70 years ago, stabilised versions of Criegee intermediates formed via collisional removal of excess energy have interesting kinetic and mechanistic properties. The direct production and detection of these intermediates were not reported in the literature until 2008. However, recent advances in their generation through the ultraviolet irradiation of the corresponding diiodoalkanes in excess O 2 and detection by various spectroscopic techniques (photoionisation, ultraviolet, infrared, microwave and mass spectrometry) have shown that these species can react rapidly with closed-shell molecules, in many cases at or exceeding the classical gas-kinetic limit, via multiple reaction pathways. These reactions can be complex, and laboratory measurements of products and the temperature and pressure dependence of the reaction kinetics have also revealed unusual behaviour. The possible role of these intermediates in atmospheric chemistry is significant, altering models of the oxidising capacity of the Earth's atmosphere and the rate of generation of secondary organic aerosol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Initial Assessment of 3D-Printed Molybdenum Lattices as a Substrate for Liquid Metal Plasma-Facing Components

Many liquid metal plasma-facing component concepts for fusion reactors require a capillary porous material to wick the liquid metal to the surface of the component. In this work, samples of 3D-printed molybdenum lattices designed to have pore sizes ranging from 100 to 1000 µm were fabricated by two different suppliers. The dimensions of the lattice structures were characterized using an optical microscope, revealing that the lattice walls were almost systematically thicker than they were designed to be and in turn the pores are all smaller than they were designed to be. In many cases the pores were completely clogged. Several spectroscopic techniques were used to characterize the chemical composition of the materials, collectively indicating the presence of a thick layer of oxygen-rich material extending more than 1 µm below the surface. Compression testing revealed significant asymmetry in the mechanical behavior depending on which direction the force was applied relative to the print direction. Lastly, lithium wetting tests of several lattice samples were performed, and a sample with ~250-µm pores was found to soak up lithium quickly after initial wetting of the surface occurred. The implications of these results for future liquid metal plasma-facing component design are discussed.

Parsons, Matthew S. [Princeton Plasma Physics Labo↗
DOE OSTI2022

Brighter, faster, stronger: ultrafast scattering of free molecules

Advances in FEL technologies have contributed remarkably to various scientific fields over the past decade, and ultrafast molecular dynamics is no exception. The ability to probe motions of the molecule via scattering provides uniquely direct structural information, which, when combined with traditional spectroscopic techniques of comparable temporal resolution, paints a holistic movie of the molecular dynamics. This review aims to provide an introduction to the ultrafast scattering of gas-phase molecules, and to identify the key results and technological breakthroughs that advance our acquaintance of ultrafast molecular dynamics, with a particular focus on the achievements in ultrafast molecular dynamics since the first generation of FEL facilities. We pre- sent a brief history of gas-phase ultrafast scattering and the fundamentals of electron- and x-ray scattering, highlighting the complementarity, differences, and bottlenecks of the two experimental scattering methods. Furthermore, we then consider key upgrades in XRS and UED experiments that facilitated the unprecedented spatiotemporal resolution that enabled many of the notable results in the field. Finally, we examine anticipated facility upgrades that address the demand for experimental versatility and enable further developments and exploration.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

DETAILED ABUNDANCES OF STARS WITH SMALL PLANETS DISCOVERED BY KEPLER. I. THE FIRST SAMPLE

We present newly derived stellar parameters and the detailed abundances of 19 elements of seven stars with small planets discovered by NASA's Kepler Mission. Each star, save one, has at least one planet with a radius ≤1.6 R{sub ⊕}, suggesting a primarily rocky composition. The stellar parameters and abundances are derived from high signal-to-noise ratio, high-resolution echelle spectroscopy obtained with the 10 m Keck I telescope and High Resolution Echelle Spectrometer using standard spectroscopic techniques. The metallicities of the seven stars range from −0.32 to +0.13 dex, with an average metallicity that is subsolar, supporting previous suggestions that, unlike Jupiter-type giant planets, small planets do not form preferentially around metal-rich stars. The abundances of elements other than iron are in line with a population of Galactic disk stars, and despite our modest sample size, we find hints that the compositions of stars with small planets are similar to stars without known planets and with Neptune-size planets, but not to those of stars with giant planets. This suggests that the formation of small planets does not require exceptional host-star compositions and that small planets may be ubiquitous in the Galaxy. We compare our derived abundances (which have typical uncertainties of ≲0.04 dex) to the condensation temperature of the elements; a correlation between the two has been suggested as a possible signature of rocky planet formation. None of the stars demonstrate the putative rocky planet signature, despite at least three of the stars having rocky planets estimated to contain enough refractory material to produce the signature, if real. More detailed abundance analyses of stars known to host small planets are needed to verify our results and place ever more stringent constraints on planet formation models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Oxidation of Cu 2 O(111) by NO 2 : An Ambient Pressure X-ray Photoelectron Spectroscopy Study

With NO x persisting as a problematic pollutant, understanding the interactions and reactivity of NO x species at atmospherically relevant pressures with surfaces remains essential. Synchrotron-based ambient pressure x-ray photoelectron spectroscopy (APXPS) and near-edge x-ray absorption spectroscopy fine structure (NEXAFS) were used to investigate the interactions of NO2 with a Cu 2 O(111) surface. The NEXAFS data reveals a pressure dependence of the oxidation of the Cu 2 O surface to CuO by NO 2 . APXPS results show NO 2 chemi- and physisorption on the Cu 2 O surface and decomposition to NO and O, or to N and O, with the amount of the species also being pressure dependent. Finally, the combination of the two spectroscopic techniques shows a comprehensive picture of NO 2 adsorption with implications for catalysis, gas sensing, and gas filtration materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Terahertz conductivity of two-dimensional materials: a review

Two-dimensional (2D) van der Waals materials are shaping the landscape of next-generation devices, offering significant technological value thanks to their unique, tunable, and layer-dependent electronic and optoelectronic properties. Time-domain spectroscopic techniques at terahertz (THz) frequencies offer noninvasive, contact-free methods for characterizing the dynamics of carriers in 2D materials. They also pave the path toward the applications of 2D materials in detection, imaging, manufacturing, and communication within the increasingly important THz frequency range. In this paper, we overview the synthesis of 2D materials and the prominent THz spectroscopy techniques: THz time-domain spectroscopy, optical-pump THz-probe technique, and optical pump–probe THz spectroscopy. Through a confluence of experimental findings, numerical simulation, and theoretical analysis, we present the current understanding of the rich ultrafast physics of technologically significant 2D materials: graphene, transition metal dichalcogenides, MXenes, perovskites, topological 2D materials, and 2D heterostructures. Finally, we offer a perspective on the role of THz characterization in guiding future research and in the quest for ideal 2D materials for new applications.

2D materials↗
DOE OSTI2019

Advances in neutral tungsten ultraviolet spectroscopy for the potential benefit to gross erosion diagnosis

A spectral survey of tungsten emission in the ultraviolet region has been completed in the DIII-D tokamak and the CTH torsatron to assess the potential benefit of UV emission for the diagnosis of gross W erosion. Here, a total of 29 W I spectral lines are observed from the two experiments using survey spectrometers between 200 and 400 nm with level identifications provided based on a structure calculation for many of the excited states that produce strong emission lines. Of the 29 observed lines, 20 have not previously been reported in fusion relevant plasmas, including an intense line at 265.65 nm which could be important for benchmarking the frequently exploited line at 400.88 nm. Nearly all of the observed spectral lines decay down to one of the six lowest energy levels for neutral W, which are likely to be long-lived metastable states. The impact of metastable level populations on the W I emission spectrum and any erosion measurement utilizing a spectroscopic technique is potentially significant. Yet, the high density of W I emission in the UV region allows for the possibly of determining the relative metastable fractions and plasma parameters local to the erosion region. Additionally, the lines observed in this work could be used to perform multiple independent gross erosion measurements, leading to more accurate diagnosis of gross tungsten erosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Complex structure of the carbon arc discharge for synthesis of nanotubes

Comprehensive non-invasive spectroscopic techniques and electrical measurements of the carbon arc revealed two distinguishable plasma synthesis regions in the radial direction normal to the arc axis. These regions, which are defined as the arc core and the arc periphery, are shown to have very different compositions of carbon species with different densities and temperatures. The colder arc periphery is dominated by carbon diatomic molecules (C 2 ), which are in the minority in the composition of the hot arc core. These differences are due to a highly non-uniform distribution of the arc current, which is mainly conducted through the arc core populated with carbon atoms and ions. Therefore, the ablation of the graphite anode is governed by the arc core, while the formation of carbon molecules occurs in the colder arc periphery. Furthermore, this result is consistent with previous predictions that the plasma environment in the arc periphery is suitable for synthesis of carbon nanotubes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

An improved understanding of the roles of atomic processes and power balance in divertor target ion current loss during detachment

The process of divertor detachment, whereby heat and particle fluxes to divertor surfaces are strongly diminished, is required to reduce heat loading and erosion in a magnetic fusion reactor to acceptable levels. In this paper, the physics leading to the decrease of the total divertor ion current ($I_t$), or ‘roll-over’, is experimentally explored on the TCV tokamak through characterization of the location, magnitude and role of the various divertor ion sinks and sources including a complete analysis of particle and power balance. These first measurements of the profiles of divertor ionisation and hydrogenic radiation along the divertor leg are enabled through novel spectroscopic techniques. Over a range in TCV plasma conditions (plasma current and electron density, with/ without impurity-seeding) the $I_t$ roll-over is ascribed to a drop in the divertor ion source; recombination remains small or negligible farther into the detachment process. Further, the ion source reduction is driven by both a reduction in the power available for ionization, $P_{\text{recl}}$, and concurrent increase in the energy required per ionisation, $E_{\text{ion}}$: this effect of power available on the ionization source is often described as ‘power starvation’ (or ‘power limitation’). The detachment threshold is found experimentally (in agreement with analytic model predictions) to be ~$P_{\text{recl}}/I_tE_{\text{ion}}$ ~ 2, corresponding to a target electron temperature, $T_t ~ E_{\text{ion}}/γ$ where $\gamma$ is the sheath transmission coefficient. The target pressure reduction, required to reduce the target ion current, is driven both by volumetric momentum loss as well as upstream pressure loss. The measured evolution through detachment of the divertor profile of various ion sources/ sinks as well as power losses are quantitatively reproduced through full 2D SOLPS modelling through the detachment process as the upstream density is varied.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Breath analysis by ultra-sensitive broadband laser spectroscopy detects SARS-CoV-2 infection

Rapid testing is essential to fighting pandemics such as coronavirus disease 2019 (COVID-19), the disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Exhaled human breath contains multiple volatile molecules providing powerful potential for non-invasive diagnosis of diverse medical conditions. We investigated breath detection of SARS-CoV-2 infection using cavity-enhanced direct frequency comb spectroscopy (CE-DFCS), a state-of-the-art laser spectroscopic technique capable of a real-time massive collection of broadband molecular absorption features at ro-vibrational quantum state resolution and at parts-per-trillion volume detection sensitivity. Using a total of 170 individual breath samples (83 positive and 87 negative with SARS-CoV-2 based on reverse transcription polymerase chain reaction tests), we report excellent discrimination capability for SARS-CoV-2 infection with an area under the receiver-operating-characteristics curve of 0.849(4). Our results support the development of CE-DFCS as an alternative, rapid, non-invasive test for COVID-19 and highlight its remarkable potential for optical diagnoses of diverse biological conditions and disease states.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Precision Local Burnup Assessment Through Dynamic Peak Fitting in Atom Probe Tomography for Depleted, Enriched, and Irradiated Metallic and Ceramic Fuels

Abstract Burnup estimation in nuclear fuels is vital for evaluating fuel performance, transportation, and safe fuel storage. Accurate assessments of burnup from service period and spent fuels involve tracking the consumption of fissile isotopes of uranium (U) offering a direct insight into energy changes within the fuels especially for thermal spectrum reactors. In current approach, mass spectroscopic technique in atom probe tomography (APT) is utilized for accurate quantification of U isotopes. Quantification of U peaks in mass spectrum is performed on asymmetric shapes due to delayed signals, known as thermal tails, particularly for poorly conducting samples analyzed in laser mode. In this study, we introduce a novel quantification tool for isotopic analysis from APT datasets by developing a fitting algorithm based on shapes of the peaks. A MATLAB-based dynamic peak fitting toolbox is developed and designed to adapt to various peak shapes, ensuring accurate quantification of U isotopes. The effectiveness of this approach is demonstrated in standard Ni-Cr sample, depleted and enriched U samples, and U-based fuels with different burnup levels. The viability of this approach for isotopic quantification is demonstrated on both metallic and ceramic fuels.

Burnup↗