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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Photoionization of seeded combustion products as a method of enhancing the efficiency of magnetohydrodynamic power generators

Here, in this study, we performed an experimental and computational investigation into the feasibility of utilizing photoionization to enhance the electrical conductivity of seeded oxy-fuel combustion products and improve the performance of magnetohydrodynamic (MHD) power generators. We applied a variety of optical and microwave diagnostics to study the ionization and recombination processes of potassium excited by an excimer laser in a high-velocity oxy-fuel free jet. Computational fluid dynamic (CFD) simulations were performed to model the thermophysical properties and species densities of the free jet. The CFD results were validated with position-dependent potassium concentration measurements. Electron recombination exponential lifetimes were measured through time-resolved microwave transmission. The experimental electron lifetimes were compared with lifetimes calculated from CFD-predicted species densities and literature recombination rates. It was determined that K + or O 2 are the most likely recombination partners for photoionized electrons. Time-resolved fluorescence measurements provided evidence of an ionization pathway involving a two-photon ionization of KOH . Finally, a zero-dimensional chemical kinetic model was developed to assess the fundamental viability of inducing a non-equilibrium electron population to provide a net energy return in combustion-driven MHD power generators. We determined that a high energy return is feasible for targeting electrode boundary layers with ultraviolet photoionization. We also found that photoionization could potentially lower the required temperature of the bulk gas flow.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2019

Nanowire Photoelectrochemistry

Recent applications of photoelectrochemistry at the semiconductor/liquid interface provide a renewable route of mimicking natural photosynthesis and yielding chemicals from sunlight, water, and air. Nanowires, defined as one-dimensional nanostructures, exhibit multiple unique features for photoelectrochemical applications and promise better performance as compared to their bulk counterparts. Here, this article reviews the use of semiconductor nanowires in photoelectrochemistry. After introducing fundamental concepts essential to understanding nanowires and photoelectrochemistry, the review considers answers to the following questions: (1) How can we interface semiconductor nanowires with other building blocks for enhanced photoelectrochemical responses? (2) How are nanowires utilized for photoelectrochemical half reactions? (3) What are the techniques that allow us to obtain fundamental insights of photoelectrochemistry at single-nanowire level? (4) What are the design strategies for an integrated nanosystem that mimics a closed cycle in artificial photosynthesis? This framework should help readers evaluate the salient features of nanowires for photoelectrochemical applications, promoting the sustainable development of solar-powered chemical plants that will benefit our society in the long run.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Phonon Dispersion Relation of Bulk Boron-Doped Graphitic Carbon

In this work, bulk turbostratic graphitic carbon of varying levels of disorder and chemical compositions has been synthesized by a direct synthesis method in the temperature range of 750–1100 °C, with a focus on boron incorporation within the graphitic lattice. The atomistic and electronic/vibrational structures were characterized by X-ray diffraction, energy-dispersive X-ray spectroscopy, Auger electron spectroscopy, X-ray absorption spectroscopy, and Raman spectroscopy. The phonon dispersion relation of graphitic carbon was found to be uniquely sensitive to substitutional boron doping, which perturbs the phonon structure while leaving the lattice structure unchanged. The dispersion relation of the D peak measured by Raman spectroscopy can be used to uniquely identify bulk graphitic materials containing a large content of ordered trigonal planar g-BC 3 units, which are of high interest in applications ranging from hydrogen storage to lithium-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Holes in Optical Lightning Flashes: Identifying Poorly Transmissive Clouds in Lightning Imager Data

Space-based optical lightning sensors including the lightning imaging sensor (LIS) and geostationary lightning mapper (GLM) are pixelated imagers that detect lightning as transient increases in cloud top illumination. Detection requires optical emissions to escape the cloud top to space with sufficient energy to trigger a pixel on the imaging array. Through scattering and absorption, certain clouds are able to block most light from reaching the instrument, causing a reduction in detection efficiency (DE) and possibly location accuracy (LA). Radiant lightning emissions that illuminate large cloud top areas are used to examine scenarios where clouds block light from reaching orbit. In some cases, these anomalies in the spatial radiance distribution from the lightning pulse lead to “holes” in the optical lightning flash where certain pixels fail to trigger. Such holes are identified algorithmically in the Tropical Rainfall Measuring Mission satellite LIS record and the microphysical properties of the coincident storm region are queried. We find that holes primarily occur in tall (IR T b < 235 K) convection (87%) and overhanging anvil clouds (10%). The remaining 3% of holes occur in moderate-to-weak convection or in clear air breaks between stormclouds. We further demonstrate how an algorithm that assesses the spatial radiance patterns from energetic lightning pulses might be used to construct an optical transmission gridded stoplight product for GLM that could help operators identify clouds with a potentially reduced DE and LA.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Spectral solar irradiance on inclined surfaces: A fast Monte Carlo approach

Estimating spectral plane-of-array (POA) solar irradiance on inclined surfaces is an important step in the design and performance evaluation of both photovoltaic and concentrated solar plants. This work introduces a fast, line-by-line spectral, Monte Carlo (MC) radiative transfer model approach to simulate anisotropic distributions of shortwave radiation through the atmosphere as photon bundles impinge on inclined surfaces. This fast Monte Carlo approach reproduces the angular distribution of solar irradiance without the undesirable effects of spatial discretization and thus computes detailed POA irradiance values on surfaces at any orientation and also when surfaces are subjected to the anisotropic ground and atmospheric scattering. Polarization effects are also easily incorporated into this approach that can be considered as direct numerical simulation of the physics involved. Here, we compare our Monte Carlo radiative transfer model with the most widely used empirical transposition model, Perez4, under various conditions. The results show that the Perez4 model reproduces the more detailed Monte Carlo simulations with less than 10% deviation under clear skies for all relevant surface tilt and azimuth angles. When optically thin clouds are present, observed deviations are larger, especially when the receiving surface is strongly tilted. Deviations are also observed for large azimuth angle differences between the receiving surface and the solar position. When optically thick clouds are present, the two models agree within 15% deviation for nearly all surface orientation and tilt angles. The overall deviations are smaller when compared with cases for optically thin clouds. The Perez4 model performs very well (6.0% deviation) in comparison with the detailed MC simulations for all cases, thus validating its widespread use for practical solar applications. When detailed atmospheric profiles and cloud optical properties are available, the proposed fast Monte Carlo radiative model reproduces accurate spectral and angular POA irradiance levels for various atmospheric and cloud cover conditions, surface orientations, and different surface and ground properties.

42 ENGINEERING↗
DOE OSTI2022

Surface stability of SrNbO 3+δ grown by hybrid molecular beam epitaxy

4d transition metal oxides have emerged as promising materials for numerous applications including high mobility electronics. SrNbO 3 is one such candidate material, serving as a good donor material in interfacial oxide systems and exhibiting high electron mobility in ultrathin films. However, its synthesis is challenging due to the metastable nature of the d 1 Nb 4+ cation and the limitations in the delivery of refractory Nb. To date, films have been grown primarily by pulsed laser deposition (PLD), but development of a means to grow and stabilize the material via molecular beam epitaxy (MBE) would enable studies of interfacial phenomena and multilayer structures that may be challenging by PLD. To that end, SrNbO 3 thin films were grown using hybrid MBE for the first time using a tris(diethylamido)(tert-butylimido) niobium precursor for Nb and an elemental Sr source on GdScO 3 substrates. Varying thicknesses of insulating SrHfO 3 capping layers were deposited using a hafnium tert-butoxide precursor for Hf on top of SrNbO 3 films to preserve the metastable surface. Grown films were transferred in vacuo for x-ray photoelectron spectroscopy to quantify elemental composition, density of states at the Fermi energy, and Nb oxidation state. Ex situ studies by x-ray absorption near edge spectroscopy and scanning transmission electron microscopy illustrate that the SrHfO 3 capping plays an important role in preserving the crystalline quality of the material and the Nb 4d 1 metastable charge state under atmospheric conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A cryogenic white light absorption spectroscopy setup with in situ gamma irradiation and thermo-optical annealing for optical fiber radiation-induced attenuation characterization

Silica optical fiber sensors offer a fast, distributed measurement solution in various cryogenic and radiation environments, such as magnets for fusion power. Under these conditions, light-absorbing point defects limit lifetime via radiation-induced attenuation (RIA). To support RIA kinetics prediction, we present an in situ, broadband absorption spectroscopy setup combining gamma irradiation with liquid nitrogen cooling. The apparatus enables continuous monitoring of narrowband RIA levels and the use of secondary optical annealing light sources, alongside broadband spectrum measurements to characterize RIA defects through spectrum decomposition. Initial results confirm the inevitable photobleaching effect of the probe light source, which must be accounted for. In addition, we report RIA kinetics during cycles of gamma irradiation at 77 K and isochronal thermal annealing steps from liquid nitrogen to room temperature, showcasing the setup’s ability to replicate real fiber operation scenarios. These instruments form an ideal platform to further study the kinetics of RIA coupled with thermal and optical annealing.

Absorption spectroscopy↗
DOE OSTI2020

Revisiting supernova constraints on a light CP-even scalar

A light CP-even Standard Model (SM) gauge-singlet scalar S can be produced abundantly in the supernova core, via the nucleon bremsstrahlung process NN → NNS, due to its mixing with the SM Higgs boson. Including the effective S coupling to both nucleons and the pion mediators, we evaluate the production amplitude for the S particle and point out a key difference with the well-known light CP-odd scalar (axion) and vector boson (dark photon) cases. Taking the subsequent decay and re-absorption of S into account, we present a complete calculation of the energy loss rate for the S particle. We then use the SN1987A luminosity constraints to derive updated supernova limits on the mixing of the scalar S with the SM Higgs boson. We find that the mixing angle sin θ with the SM Higgs is excluded only in the narrow range of 3.9 × 10 -7 to 7.0 × 10 -6 , depending on the scalar mass up to about 147 MeV, beyond which the supernova limit disappears.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Coherently coupled carrier and phonon dynamics in elemental tellurium probed by extreme ultraviolet transient absorption

The narrow band-gap semiconductor elemental tellurium (Te) has a unique electronic structure due to strong spin-orbit splitting and a lack of inversion symmetry of its helical lattice. Using broadband extreme ultraviolet core-level transient absorption, we simultaneously measure the coherently coupled photoinduced carrier and lattice dynamics at the Te N4,5 edge initiated by a few-cycle NIR pulse. Ultrafast excitation of carriers leads to a coherently excited A1 phonon oscillation and the generation of a hot carrier population distribution that oscillates in temperature, and the phonon excursion and hot carrier temperature are π out of phase with respect to each other. The depths of modulation suggest a significant coupling between the electronic and lattice degrees of freedom in Te. A long-lived shift of the absorption edge suggests an excited state of Te in another equilibrium potential energy surface that lives on the order of the carrier recombination timescale. The observed phonon-induced oscillations of the hot carriers are supportive of a change in the metallicity, whereby Te becomes more metallic with increasing phonon-induced displacement. Additionally, near the Fermi level we observe an energy-dependent phase of the displacive excitation of the A1 phonon mode. The discovery of coherent coupling between the lattice and hot carriers in Te provides the basis to investigate coherent interactions between spin and orbital degrees of freedom. The results spectrally and temporally resolve the correlation between photoexcited hot carriers and coherent lattice excitations, providing insight on the optical manipulation of the Te electronic structure at high carrier densities exceeding 1021cm−3.

Adelman, Jonah R↗
DOE OSTI2024

Probing the electronic properties of gap states near the surface of n -SrTiO 3-δ / i -Si (001) heterojunctions with high sensitivity

We have measured soft x-ray resonant photoemission for the n–SrTiO 3–δ /i–Si⁡(001) (δ=~0.0003) hybrid semiconductor heterojunction with the goal of probing occupied electronic states in the band gap near the surface. By utilizing both swept energy, angle-integrated and fixed-energy, and angle-resolved spectroscopies, we identify the atomic and orbital character of the in-gap state as well as the different electronic phases that contribute to it. Specifically, we isolate the state associated with trapped charge on the n–SrTiO 3–δ surface that causes surface depletion from the localized gap state resulting from electron correlation effects in the complex oxide. Using an x-ray energy close to select dipole allowed TiL 3 → 3⁢d x-ray absorption resonances results in a 40-fold increase in sensitivity. Furthermore, this feature makes photoemission possible when probing electrons from dopants at concentrations as low as a few hundredths of a percent.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Calculation of the Thermodynamic Voltage Limit of CdSeTe Solar Cells

The first step to understand the origin of losses in any photovoltaic solar cell is to determine the fundamental thermodynamic efficiency and voltage limits of such a device. In this contribution, we detail techniques to calculate the voltage limit in the case of cadmium selenium telluride (CdSeTe) solar cells, and how approaches based on bandgap alone—i.e., the Shockley-Queisser approach with step-function absorptance—can overestimate the thermodynamic open-circuit voltage limit Voc,ideal . This is particularly true for arsenic-doped samples, which tend to exhibit below-bandgap absorptance.

absorptance↗
DOE OSTI2021

Opacity Table Generation

Radiation opacity is a key property of material systems which describes the absorption and scattering of photons. Such processes are an important part of energy transport, diagnostics, and astrophysical phenomena. Recent experiments in iron opacity and continuum lowering have sparked renewed interest in and careful vetting of opacity models. Even within the local thermodynamic equilibrium approximation, opacity varies over a large parameter space: material, temperature, density, and energy. Opacity tables that span wide regimes of this parameter space are of prime importance to radiation-hydrodynamics codes. Accurate opacity calculations cannot be achieved inline during a radiation hydrodynamics simulation since they involve accounting for all possible electron transitions of all important atomic states of a thermal ensemble. Livermore’s current framework utilizes precalculated tables at many densities, temperatures, and energies. Last year, the opacity theory team completed an L2 milestone concerning the development of a new code, Opus, which served the dual purpose of creating a modern code infrastructure and version control as well as the basis for training new members of that team, a critical need as key members near or are passed retirement. For the current L2 milestone, we exercised and validated Opus on three elements: boron, carbon, and nitrogen, which have few enough electrons to allow a careful convergence study over many input parameters. Here, we report on the production of new tables, show their convergence with respect to important parameters, state some of their limitations, and document a mostly automated production process. In this section, we address the milestone completion criteria, found on the title page and the subsection headings. In section 2, we validate Opus against Tycho and compare with TabOp and Atomic. Section 3 details some of the physics implemented in Opus and relevant to this report. We then cover details of the density-temperature grid in section 4 and do a spectral comparison between different parameter settings and different codes in section 5. After summarizing these results in section 6, we give instructions how to run the opacity table scripts in appendix A and document the scripts and input/output files in appendix B.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Development of Mechanistic Fission Gas Release and Swelling Models for UN Fuels in BISON

This report describes the work in NEAMS (Nuclear Energy Advanced Modeling and Simulation) to develop a mechanistic fission gas model for uranium nitride fuels in BISON. The existing Sifgrs (Simple integrated fission gas release and swelling) model tracks the average properties of two bubble populations in the bulk and at the grain boundaries. It was recognized that dislocations play a crucial role in the fission gas swelling of UN, and an irradiation-induced dislocation density model was needed, as well as a model describing how fission gas interacts with dislocations creating a third population of bubbles along dislocations. A mechanistic model that tracks dislocation bubbles was implemented in Sifgrs. This model was used to simulate fission gas swelling and release in UN. Lower-length-scale calculations and experimental observations from carbide fuel were leveraged to help populate the model with essential parameters. As a placeholder, an empirical function was formulated for the evolution of the dislocation network. Because of the difference in evolution of this network at different temperatures, the dislocation bubbles are able to capture behavior that the bulk intragranular bubbles cannot. It was found that the bulk bubbles dominate microscopic swelling at low temperatures, and the dislocation bubbles dominate at higher temperatures. Based on this model, the transition between the two bubble types is the main factor behind the breakaway swelling phenomenon in UN. In order to test the model, a couple of assessments were run. For the lower temperature JOYO pins, the model produces reasonable fission gas release and swelling values. For the higher temperature SP1 pin, the model dramatically underestimates the fission gas release. This issue is attributed to the gas being trapped inside dislocation bubbles, unable to escape to grain boundaries to cause fission gas release, and could be remedied by a mechanistic dislocation model that allows the dislocation density to decrease at very high temperatures. A preliminary mechanistic dislocation model was developed supported by first-principle calculations. These calculations provided valuable insight into how interstitial defects cluster in UN in the {110} orientation, and may eventually form dislocation loops, leading to the conclusion that dislocation loops may nucleate from these clusters. An estimate of the dislocation line energy in UN was obtained and will be improved in future work. The free-energy cluster dynamics code Centipede was used to track interstitial and vacancy absorption at dislocation loops and calculate their growth. In addition, improvements to Centipede were made including new convergence criteria for transient simulations and sink driving force updates.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

INFUSE:FLARED (Final Technical Report)

This report summarizes the final outcomes of the INFUSE:FLARED collaboration between Tokamak Energy (TE), the University of Illinois Urbana-Champaign (UIUC), and the Department of Energy (DOE). The project aimed to experimentally determine and model the pumping, absorption, and separation behavior of deuterium in flowing liquid lithium under gas and plasma exposure conditions. The work supports the development of lithium-based plasma-facing components (PFCs) and tritium management strategies for next-generation fusion plants.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Slipstream Testing of Amine-Based Solvents at a Low-Rank Coal-Fired Power Plant

Conference presentation for 38th Annual International Pittsburgh Coal Conference, Virtual, September 20–23, 2021. To better assess mitigation strategies for aerosol reduction to extend solvent life, the University of North Dakota Energy & Environmental Research Center (EERC) installed a pilot-scale CO 2 absorption system at a lignite-fired plant in central North Dakota. The pilot-scale system was operated using both commercial KS-1™ solvent and advanced KS-21™ solvent provided by Mitsubishi Heavy Industries (MHI). MHI’s proprietary amine emission reduction unit (AERU™) technology was installed downstream of the absorber columns to reduce solvent losses by recovering amines at the system outlet. Fine particulate loading was measured throughout the capture system with and without a WESP operating and using both solvents. Captured particulate was brought back to the EERC to be analyzed for chemical composition and to be examined by scanning electron microscopy for particulate structure. These variables were then correlated to performance of particulate control devices in reducing aerosol formation and solvent losses.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Hybrid phonon-enhanced optical absorbers and emitters

A semiconductor optical device is comprised of a phonon donating material structurally connected to an indirect bandgap material to improve absorption and emission of light in the indirect bandgap material. An excitation energy source provides excitation radiation to the semiconductor optical device to excite electrons in the semiconductor optical device. Phonons from the phonon donating material present in the indirect bandgap material provide a mechanism for increased rates of electron-hole generation and recombination, and electrical leads provide an electrical connection to the semiconductor optical device.

Husko, Chad↗
DOE OSTI2020

Two-dimensional forms of robust CO 2 reduction photocatalysts

Photoelectrocatalysts that use sunlight to power the CO 2 reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, and efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, and potential for heterostructuring, providing a fresh landscape of candidate catalysts. From a set of promising bulk CO 2 reduction photoelectrocatalysts, we screen for candidate monolayers of these materials, then study their catalytic feasibility and suitability. For stable monolayer candidates, we verify the presence of visible-light band gaps, check that band edges can support CO 2 reduction, determine exciton binding energies, and compute surface reactivity. We find visible light absorption for SiAs, ZnTe, and ZnSe monolayers, and that due to a lack of binding, CO selectivity is possible. We thus identify SiAs, ZnTe, and ZnSe monolayers as targets for further investigation, expanding the chemical space for CO 2 photoreduction candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanism and dynamics of fatty acid photodecarboxylase

Photoenzymes are rare biocatalysts driven by absorption of a photon at each catalytic cycle; they inspire development of artificial photoenzymes with valuable activities. Fatty acid photodecarboxylase (FAP) is a natural photoenzyme that has potential applications in the bio-based production of hydrocarbons, yet its mechanism is far from fully understood. RATIONALE To elucidate the mechanism of FAP, we studied the wild-type (WT) enzyme from Chlorella variabilis (CvFAP) and variants with altered active-site residues using a wealth of techniques, including static and time-resolved crystallography and spectroscopy, as well as biochemical and computational approaches. RESULTS A 1.8-Å-resolution CvFAP x-ray crystal structure revealed a dense hydrogen-bonding network positioning the fatty acid carboxyl group in the vicinity of the flavin adenine dinucleotide (FAD) cofactor. Structures solved from free electron laser and low-dose synchrotron x-ray crystal data further highlighted an unusual bent shape of the oxidized flavin chromophore, and showed that the bending angle (14°) did not change upon photon absorption (step 1) or throughout the photocycle. Calculations showed that bending substantially affected the energy levels of the flavin. Structural and spectroscopic analysis of WT and mutant proteins targeting two conserved active-site residues, R451 and C432, demonstrated that both residues were crucial for proper positioning of the substrate and water molecules and for oxidation of the fatty acid carboxylate by 1 FAD* (~300 ps in WT FAP) to form FAD ∙– (step 2). Time-resolved infrared spectroscopy demonstrated that decarboxylation occured quasi-instantaneously upon this forward electron transfer, consistent with barrierless bond cleavage predicted by quantum chemistry calculations and with snapshots obtained by time-resolved crystallography. Transient absorption spectroscopy in H 2 O and D 2 O buffers indicated that back electron transfer from FAD ∙– was coupled to and limited by transfer of an exchangeable proton or hydrogen atom (step 3). Unexpectedly, concomitant with FAD ∙– reoxidation (to a red-shifted form FAD RS ) in 100 ns, most of the CO 2 product was converted, most likely into bicarbonate (as inferred from FTIR spectra of the cryotrapped FAD RS intermediate). Calculations indicated that this catalytic transformation involved an active-site water molecule. Cryo-Fourier transform infrared spectroscopy studies suggested that bicarbonate formation (step 4) was preceded by deprotonation of an arginine residue (step 3). At room temperature, the remaining CO 2 left the protein in 1.5 μs (step 4'). The observation of residual electron density close to C432 in electron density maps derived from time-resolved and cryocrystallography data suggests that this residue may play a role in stabilizing CO 2 and/or bicarbonate. Three routes for alkane formation were identified by quantum chemistry calculations; the one shown in the figure is favored by the ensemble of experimental data. CONCLUSION Finally, we provide a detailed and comprehensive characterization of light-driven hydrocarbon formation by FAP, which uses a remarkably complex mechanism including unique catalytic steps. We anticipate that our results will help to expand the green chemistry toolkit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗