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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synchrotron based transient x-ray absorption spectroscopy for emerging solid-state energy materials

The rational design of cutting-edge materials for an efficient solar energy conversion process is a challenging task, which demands a fundamental understanding of the mechanisms operative during the photoinduced physical and chemical reactions. In response to these issues, progress in the field has steered attention toward the use of time-resolved spectroscopic techniques to resolve the multiple intermediate species involved in these photoinduced reactions. Thanks to the advent of pump–probe technique, which leads to the development of various time-resolved spectroscopic methods, significant progress has been made in understanding the photophysical and photochemical properties (e.g., excited state dynamics, charge transfer mechanism, charge separation dynamics, etc.) of energy materials. Synchrotron-based x-ray transient absorption (XTA) spectroscopy is one of the most important time-resolved techniques to unravel the direct correlation of the material structure with their photophysical properties owing to its unique capability in directly observing electronic and structural evolution simultaneously. As a result, the aim of this work is to provide a systematic overview of the recent progress in using XTA for capturing the structural dynamics associated with excited state and charge separation dynamics in emerging solid-state energy materials.

14 SOLAR ENERGY↗
DOE OSTI2026

Autoregressive long-horizon prediction of plasma edge dynamics *

Accurate modeling of scrape-off layer (SOL) and divertor-edge dynamics is vital for designing plasma-facing components in fusion devices. High-fidelity edge fluid/neutral codes such as SOLPS-ITER capture SOL physics with high accuracy, but their computational cost limits broad parameter scans and long transient studies. We present transformer-based, autoregressive surrogates for efficient prediction of 2D, time-dependent plasma edge state fields. Trained on SOLPS-ITER spatiotemporal data for the KSTAR tokamak, the surrogates forecast electron temperature, electron density, and radiated power over extended horizons. We evaluate model variants trained with increasing autoregressive horizons (1–100 steps) on short- and long-horizon prediction tasks. Longer-horizon training systematically improves rollout stability and mitigates error accumulation, enabling stable predictions over hundreds to thousands of steps and reproducing key dynamical features such as the motion of high-radiation regions. Measured end-to-end wall-clock times show the surrogate is orders of magnitude faster than SOLPS-ITER, enabling rapid parameter exploration. Prediction accuracy degrades when the surrogate enters physical regimes not represented in the training dataset, motivating future work on data enrichment and physics-informed constraints. Overall, this approach provides a fast, accurate surrogate for computationally intensive plasma edge simulations, supporting rapid scenario exploration, control-oriented studies, and progress toward real-time applications in fusion devices.

autoregressive deep learning↗
DOE OSTI2015

Observation of two distinct negative trions in tungsten disulfide monolayers

We report on the observation of two distinct photogenerated negative trion states T A and T B in two-dimensional tungsten disulfide (2D-WS 2 ) monolayers. These trions are postulated to emerge from their parent excitons X A and X B , which originate from spin-orbit-split (SOS) levels in the conduction band (CB) and valence band (VB). Time-resolved spectroscopy measurements suggests that Pauli blocking controls a competition process between T A and T B photoformation, following dissociation of X A and X B through hole trapping at internal or substrate defect sites. While T A arises directly from its parent X A , T B emerges through a different transition accessible only after X B dissociates through a hole trapping channel. This discovery of additional optically-active band-edge transitions in atomically-thin metal dichalcogenides may revolutionize optoelectronic applications and fundamental research opportunities for many-body interaction physics. Ultrafast pump-probe spectroscopy of two-dimensional tungsten disulfide monolayers (2D-WS 2 ) grown on sapphire substrates revealed two transient absorption spectral peaks that are attributed to distinct negative trions at ~2.02 eV (T 1 ) and ~1.98 eV (T 2 ). The dynamics measurements indicate that trion formation by the probe is enabled by photodoped electrons that remain after trapping of holes from excitons or free electron-hole pairs at defect sites in the crystal or on the substrate. Dynamics of the excitons X A and X B ’s characteristic absorption bands, at ~2.03 and ~2.40 eV, respectively, were separately monitored and compared with the photoinduced absorption features. Selective excitation of the lowest exciton level X A using λ pump < 2.4 eV forms only trion T 1 , which implies that the electron that remains from the dissociation of exciton X A is involved in the creation of this trion with a binding energy ~ 10 meV with respect to X A . The absorption peak that corresponds to trion T 2 appears when λ pump > 2.4 eV, which is just sufficient to excite exciton X B . The dynamics of trion T 2 formation are found to correlate with the disappearance of the bleach of X B exciton, which indicates the involvement of holes participating in the bleach dynamics of exciton X B . Static electrical-doping photoabsorption measurements confirm the presence of an induced absorption peak similar to that of T 2 . Since the proposed trion formation process here involves exciton dissociation through hole-trapping by defects in the 2D crystal or substrate, this discovery highlights the strong role that defects have in defining the optical and electrical properties of 2D metal chalcogenides, which is relevant to a broad spectrum of basic science and technology applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Origin of X-Ray and Gamma-Ray Emission from the Galactic Central Region

We study a possible connection between different non-thermal emissions from the inner few parsecs of the Galaxy. We analyze the origin of the gamma-ray source 2FGL J1745.6−2858 (or 3FGL J1745.6−2859c) in the Galactic Center (GC) and the diffuse hard X-ray component recently found by the Nuclear Spectroscopic Telescope Array , as well as the radio emission and processes of hydrogen ionization from this area. We assume that a source in the GC injected energetic particles with power-law spectrum into the surrounding medium in the past or continues to inject until now. The energetic particles may be protons, electrons, or a combination of both. These particles diffuse to the surrounding medium and interact with gas, magnetic field, and background photons to produce non-thermal emissions. We study the spectral and spatial features of the hard X-ray emission and gamma-ray emission by the particles from the central source. Our goal is to examine whether the hard X-ray and gamma-ray emissions have a common origin. Our estimations show that, in the case of pure hadronic models, the expected flux of hard X-ray emission is too low. Despite the fact that protons can produce a non-zero contribution in gamma-ray emission, it is unlikely that they and their secondary electrons can make a significant contribution in hard X-ray flux. In the case of pure leptonic models, it is possible to reproduce both X-ray and gamma-ray emissions for both transient and continuous supply models. However, in the case of the continuous supply model, the ionization rate of molecular hydrogen may significantly exceed the observed value.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Functional and anatomical characteristics of the nerve-brown adipose interaction in the rat

Experiments were conducted on 12 male rats to study the coupling of signals from the sympathetic nervous system to the brown adipose tissue. Analysis of electron photomicrographs revealed considerable morphological heterogeneity among the nerves entering and leaving the interscapular fat pad. In response to electrical simulation of the nerves, the temperature of the brown fat increased following a rapid but transient temperature drop. Such changes were observed only on the ipsilateral side, indicating that the innervation to the interscapular brown fat of the rat is functionally bilateral rather than diffuse. The finding that brown fat is capable of responding in a graded fashion correlates well with observations suggesting that clusters of brown adipocytes may be electrically coupled.

Flaim, K. E.↗
NASA NTRS1982

A magnetohydrodynamic theory of coronal loop transients

The physical and geometrical characteristics of solar coronal loop transients are described in an MHD model based on Archimedes' MHD buoyancy force. The theory was developed from interpretation of coronagraphic data, particularly from Skylab. The brightness of a loop is taken to indicate the electron density, and successive pictures reveal the electron enhancement in different columns. The forces which lift the loop off the sun surface are analyzed as an MHD buoyancy force affecting every mass element by imparting an inertial force necessary for heliocentrifugal motion. Thermal forces are responsible for transferring the ambient stress to the interior of the loop to begin the process. The kinematic and hydrostatic buoyancy overcome the gravitational force, and a flux rope can then curve upward, spiralling like a corkscrew with varying cross section around the unwinding solar magnetic field lines.

Yeh, T.↗
NASA NTRS1985

Interferometer Detects Acoustic Emissions in Composites

Embedded single-mode optical fibers sample internal-stress fields directly. Statically loaded composite matrix emits pulsed ultrasonic waves which mechanically modulate embedded fiber and phase-modulate transmitted optical field. Modulation detected by optical interferometry and Fourier optical processing converted to electronic signal proportional to acoustic field amplitude integated along length of fiber embedded in specimen. Technique used for measurements of both high- and low-frequency CW acoustic fields as well as high-frequency transients.

Cantrell, J. H.↗
NASA NTRS1984

NASA Lewis F100 engine testing

Two builds of an F100 engine model derivative (EMD) engine were evaluated for improvements in engine components and digital electronic engine control (DEEC) logic. Two DEEC flight logics were verified throughout the flight envelope in support of flight clearance for the F100 engine model derivative program (EMPD). A nozzle instability and a faster augmentor transient capability was investigated in support of the F-15 DEEC flight program. Off schedule coupled system mode fan flutter, DEEC nose-boom pressure correlation, DEEC station six pressure comparison, and a new fan inlet variable vane (CIVV) schedule are identified.

Werner, R. A.↗
NASA NTRS1989

Electron Spin Resonance (ESR) detection of active oxygen species and organic phases in Martian soils

The presence of active oxygen species (O(-), O2(-), O3(-)) and other strong oxidants (Fe2O3 and Fe3O4) was invoked in interpretations of the Viking biological experiments and a model was also suggested for Martian surface chemistry. The non-biological interpretations of the biological results gain futher support as no organic compounds were detected in the Viking pyrolysis-gas chromatography mass spectrometer (GCSM) experiments at concentrations as low as 10 ppb. Electron spin resonance (ESR) measures the absorption of microwaves by a paramagnetic and/or ferromagnetic center in the presence of an external field. In many instances, ESR has the advantage of detailed submicroscopic identification of the transient species and/or unstable reaction intermediates in their environments. Since the higly active oxygen species (O(-), O2(-), O3(-), and R-O-O(-)) are all paramagnetic in nature, they can be readily detected in native form by the ESR method. Active oxygen species likely to occur in the Martian surface samples were detected by ESR in UV-irradiated samples containing MgO. A miniaturized ESR spectrometer system can be developed for the Mars Rover Sample Return Mission. The instrument can perform the following in situ Martian samples analyses: detection of active oxygen species; characterization of Martian surface chemistry and photooxidation processes; and searching for organic compounds in the form of free radicals preserved in subsoils, and detection of microfossils with Martian carbonate sediments.

Tsay, Fun-Dow↗
NASA NTRS1994

Oxygen in the heliosphere

Oxygen within the heliosphere, whether neutral or ionized, comes from both the external source in the local interstellar medium (LISM) and internal sources. If transient cometary sources are neglected, Jupiter is the strongest of the internal sources by virtue of its corotation and charge exchange driven neutral wind. O(+) pickup ions are born where the penetrating neutrals lose an electron as a result of photoionization, charge exchange with solar wind protons, or solar wind electron impact ionization. The region of the heliosphere from which these pickup ions arise depends on the phase of the solar cycle as well as on the velocities of the neutrals. The present model of neutral O populations and their ionization suggests that Jovian pickup ions can dominate the inner heliospheric O(+) population if the LISM neutrals are strongly filtered at the heliopause, or are excluded by strong ionizing fluxes from the Sun. Other heliospheric species such as sulfur and nitrogen may have similar origins. These planetary sources need to be taken into account in the interpretation of interplanetary gas and ion composition observations.

Luhmann, J. G.↗
NASA NTRS2007

Recovery of Electron/Proton Radiation-Induced Defects in n+p AlInGaP Solar Cell by Minority-Carrier Injection Annealing

A high efficient In0.48Ga0.52P/In0.01Ga0.99As/Ge triple junction solar cell has been developed for application in space and terrestrial concentrator PV system [1-3]. Recently, a high conversion efficiency of 31.5% (AM1.5G) has been obtained in InGaP/(In)GaAs/Ge triple junction solar cell, and as a new top cell material of triple junction cells, (Al)InGaP [1] has been proposed to improve the open-circuit voltage (Voc) because it shows a higher Voc of 1.5V while maintaining the same short-circuit current (ISC) as a conventional InGaP top cell under AM1.5G conditions as seen in figure 1 (a). Moreover, the spectral response of 1.96eV AlInGaP cell with a thickness of 2.5..m shows a higher response in the long wavelength region, compared with that of 1.87eV InGaP cell with 0.6..m thickness, as shown in figure 1 (b). Its development will realize next generation multijunction (MJ) solar cells such as a lattice mismatched AlInGaP/InGaAs/Ge 3-junction and lattice matched AlInGaP/GaAs/InGaAsN/Ge 4-junction solar cells. Figure 2 shows the super high-efficiency MJ solar cell structures and wide band spectral response by MJ solar cells under AM1.5G conditions. For realizing high efficient MJ space solar cells, the higher radiation-resistance under the electron or proton irradiation is required. The irradiation studies for a conventional top cell InGaP have been widely done [4-6], but little irradiation work has been performed on AlInGaP solar cells. Recently, we made the first reports of 1 MeV electron or 30 keV proton irradiation effects on AlInGaP solar cells, and evaluated the defects generated by the irradiation [7,8]. The present study describes the recovery of 1 MeV electron / 30 keV proton irradiation-induced defects in n+p- AlInGaP solar cells by minority-carrier injection enhanced annealing or isochronal annealing. The origins of irradiation-induced defects observed by deep level transient spectroscopy (DLTS) measurements are discussed.

Lee, H. S.↗
NASA NTRS2018

Cardiovascular Disease Outcomes Among the NASA Astronaut Corps

BACKGROUND: Acute effects of spaceflight on the cardiovascular system have been studied extensively, but the combined chronic effects of spaceflight and aging are not well understood. Preparation for and participation in spaceflight activities are associated with changes in the cardiovascular system such as decreased carotid artery distensibility and decreased ventricular mass which may lead to an increased risk of cardiovascular disease. Additionally, astronauts who travel into space multiple times or for longer durations may be at an increased risk across their lifespan. To that end, the purpose of this study was to determine the incidence of common cardiovascular disease (CVD) outcomes among the NASA astronaut corps during their active career and through retirement. METHODS: Cardiovascular disease outcomes were defined as reports of any of the following: myocardial infarction (MI), revascularization procedures (coronary artery bypass graft surgery [CABG] or percutaneous coronary intervention [PCI]), hypertension, stroke or transient ischemic attack [TIA], heart failure, or total CVD (as defined by the AHA - combined outcome of MI, Angina Pectoris, heart failure, stroke, and hypertension). Each outcome was identified individually from review of NASA's Electronic Medical Record (EMR), EKG reports, and death certificates using ICD-9 codes as well as string searches of physician notes of astronaut exams that occurred between 1959 and 2016. RESULTS: Of 338 NASA astronauts selected as of 2016, 9 reported an MI, 12 reported a revascularization procedure, (7 PCI and 5 CABG), 4 reported Angina (without MI), 5 reported heart failure, 9 reported stroke/TIA, and 96 reported hypertension. Total CVD was reported in 105 astronauts. No astronaut who had an MI or revascularization procedure flew a spaceflight mission following the event. All MI, revascularization, and stroke events occurred in male astronauts. When reviewing astronaut ECG reports, abnormal ECG reports were found in only 8% of records (n=430) and mainly among retired astronauts (82%), with marked sinus bradycardia being the reason for the abnormal classification.

Charvat, Jacqueline M.↗
DOE OSTI2017

Tiny Electromagnetic Explosions

This paper considers electromagnetic transients of a modest total energy (E≳10{sup 40} erg) and small initial size (R≳10{sup −1} cm). They could be produced during collisions between relativistic field structures (e.g., macroscopic magnetic dipoles) that formed around or before cosmic electroweak symmetry breaking. The outflowing energy has a dominant electromagnetic component; a subdominant thermal component (temperature >1 GeV) supplies inertia in the form of residual e{sup ±}. A thin shell forms, expanding subluminally and attaining a Lorentz factor ∼10{sup 6--7} before decelerating. Drag is supplied by the reflection of an ambient magnetic field and deflection of ambient free electrons. Emission of low-frequency (GHz–THz) superluminal waves takes place through three channels: (i) reflection of the ambient magnetic field; (ii) direct linear conversion of the embedded magnetic field into a superluminal mode; and (iii) excitation outside the shell by corrugation of its surface. The escaping electromagnetic pulse is very narrow (a few wavelengths), so the width of the detected transient is dominated by propagation effects. GHz radio transients are emitted from (i) the dark matter halos of galaxies and (ii) the near-horizon regions of supermassive black holes that formed via direct gas collapse and now accrete slowly. Brighter and much narrower 0.01–1 THz pulses are predicted at a rate at least comparable to fast radio bursts, experiencing weaker scattering and absorption. The same explosions also accelerate protons up to ∼10{sup 19} eV, and heavier nuclei up to 10{sup 20–21} eV.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2022

Fast Exciton Diffusion in Monolayer PtSe2

Recently, 2D noble metal dichalcogenides have drawn considerable attention due to their thickness-tunable electronic and optical properties. However, the dynamical properties of photocarriers in these materials are less studied. In this report photocarrier dynamics in monolayer and bilayer PtSe 2 samples prepared by chemical vapor deposition are studied by transient absorption microscopy. Spatially and temporally resolved differential reflectance measurements yield room-temperature exciton lifetimes of 25 and 50 ps for monolayer and bilayer samples, respectively. The exciton diffusion coefficient in monolayer PtSe 2 is found to be as large as 48 cm 2 s -1 . This value is higher than exciton diffusion coefficients of most known monolayer semiconductors. The deduced exciton mobility is close to the theoretical limit of charge carrier mobility of monolayer PtSe 2 . The superior exciton transport property is unique to monolayers, as the exciton diffusion coefficient drops to 6.7 cm 2 s -1 in bilayers PtSe 2 . The novel exciton transport properties, along with its high air stability, make monolayer PtSe 2 an attractive material for ultrathin excitonic devices. These results provide insights on the exciton dynamic properties of 2D PtSe 2 and help develop fundamental understanding on the performance of various optoelectronic devices based on 2D PtSe 2 . .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Wavelength-Dependent Excitonic Properties of Covalent Organic Frameworks Explored by Theory and Experiments

Many aspects of the correlation between physical structure, light harvesting, and excitonic properties of covalent organic frameworks (COFs) remain unclear despite being key properties determining their photocatalytic function. One area of COF research that could bring clarity is through using both electronic structure theory and time-resolved spectroscopic analysis over a series of isomeric COFs. Here, we show structure-property relationships between four imine COFs built from a combination of ditopic and tritopic monomers using transient absorption spectroscopy together with time-dependent density functional theory. We find that monomer selection only moderately affects the charge transfer (CT) behavior of the COFs. Instead, we infer that imine chemistry profoundly impacts CT by acting as a CT mediator. Moreover, we discover two distinct valence bands arising from varying degrees of locally excited/CT mixing, which is responsible for energy dependent exciton dynamics. Finally, we use theory to hypothesize that interlayer interactions can modify excitonic properties that we correlate with tail states commonly observed, but rarely investigated in COFs. Furthermore, these results reveal that imine chemistry should be recognized as a very important factor to consider in the development of COF photocatalysts and the correlation of their structural environment with light harvesting and CT properties that should ultimately determine their photocatalytic function.

14 SOLAR ENERGY↗
DOE OSTI2026

Ultrafast Dynamics of Excitonic Complexes in Electrolyte-Gated Monolayer MoS 2

Understanding and controlling ultrafast excitons and trion dynamics in monolayer transition metal dichalcogenides (TMDs) is critical for optoelectronic and photonic applications. These dynamics depend strongly on carrier density, but most studies use fluence-dependence to modulate electron-hole populations rather than direct electrostatic gating that is more relevant to optoelectronic devices. We utilize electrolyte gating to tune the ground-state carrier density of monolayer MoS 2 and probe excitonic dynamics using transient absorption spectroscopy, thereby modifying absorption through bandgap renormalization, screening, phase-space filling, and exciton-trion crossover. Spectral deconvolution reveals distinct but coupled exciton and trion dynamics. Excitons form independently of voltage but relax faster with increasing carrier density, consistent with Auger-like processes, while trions decay more rapidly through multiple channels. At higher voltages, trion relaxation shifts from a sub-picosecond cooling to slower trapping-assisted processes. Furthermore, our results provide missing insights into the interplay between excitons and trions in monolayer MoS 2 , relevant for TMD-based optoelectronics.

chalcogenides↗
DOE OSTI2024

Reaction Discovery Using Spectroscopic Insights from an Enzymatic C–H Amination Intermediate

Engineered hemoproteins can selectively incorporate nitrogen from nitrene precursors like hydroxylamine, O-substituted hydroxylamines, and organic azides into organic molecules. Although iron-nitrenoids are often invoked as the reactive intermediates in these reactions, their innate reactivity and transient nature have made their characterization challenging. Here we characterize an iron-nitrosyl intermediate generated from NH 2 OH within a protoglobin active site that can undergo nitrogen-group transfer catalysis, using UV–vis, electron paramagnetic resonance (EPR) spectroscopy, and high-resolution electrospray ionization mass spectrometry (HR-ESI-MS) techniques. The mechanistic insights gained led to the discovery of aminating reagents—nitrite (NO 2 – ), nitric oxide (NO), and nitroxyl (HNO)—that are new to both nature and synthetic chemistry. Based on the findings, we propose a catalytic cycle for C–H amination inspired by the nitrite reductase pathway. Furthermore, this study highlights the potential of engineered hemoproteins to access natural nitrogen sources for sustainable chemical synthesis and offers a new perspective on the use of biological nitrogen cycle intermediates in biocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗