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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Combined Experimental and Theoretical Investigations of n-Type BiFeO 3 for Use as a Photoanode in a Photoelectrochemical Cell

Combined experimental and theoretical investigations were performed to evaluate the potential of n-type BiFeO 3 as a photoanode. While previous experimental and theoretical studies on BiFeO 3 mainly focused on its ferroelectric properties, several studies have reported the advantages of BiFeO 3 as a photoelectrode for solar water splitting (e.g. bandgap energy and band edge positions relative to water reduction and oxidation potentials). However, the photoelectrochemical properties of n-type BiFeO 3 have not yet been thoroughly investigated. In our experimental investigation, we developed an electrodeposition-based synthesis to prepare uniform n-type BiFeO 3 thin-film electrodes. Furthermore, using a heat treatment under a N 2 environment, we intentionally introduced additional oxygen vacancies into the pristine n-type BiFeO 3 electrodes to increase the majority carrier density. The bandgaps, flatband potentials, photocurrent onset potentials, photocurrent generation, and photoelectrochemical stabilities of the pristine and N 2 -treated BiFeO 3 photoanodes were investigated comparatively to improve our understanding of BiFeO 3 photoanodes and to examine the effect of oxygen vacancies on the photoelectrochemical properties of BiFeO 3 . In our theoretical investigation, we performed first-principles calculations and demonstrated the formation of a small polaron when an extra electron was introduced into the BiFeO 3 lattice. Changes in electronic states cause by the small polaron formation were carefully investigated. We also examined the effects of oxygen vacancies on electron polaron formation and carrier concentration in BiFeO 3 . Using charge formation energy calculations and referencing charge transition levels to the free electron polaron level instead of to the conduction band minimum, we showed that the oxygen vacancy is capable of serving as a donor to enhance the carrier concentration of BiFeO 3 . Furthermore, our theoretical results agree well with our experimental findings. Together, the new experimental and theoretical results and discussion provided in this study have considerably improved our understanding of n-type BiFeO 3 as a photoanode.

25 ENERGY STORAGE↗
DOE OSTI2018

Experimental Evaluation of Advanced Archimedes Hydrodynamic Screw Geometries

There is increasing interest in the application of Archimedes Hydrodynamic Screws (AHS) to generate hydroelectric power. While numerous theoretical and experimental investigations have been published on this application of AHS over the past decade, there have been no experimental evaluations in the literature of blade shapes other than the helicoid. This paper provides the results of bench-scale testing of 3D-printed models to evaluate the performance of various shapes and parameters for AHS.

Straalsund, Jerry L.↗
DOE OSTI2015

A complete dosimetry experimental program in support to the core characterization and to the power calibration of the CABRI reactor. A complete dosimetry experimental program in support of the core characterization and of the power calibration of the CABRI reactor

CABRI is an experimental pulse reactor operated by CEA at the Cadarache research center. Since 1978 the experimental programs have aimed at studying the fuel behavior under Reactivity Initiated Accident (RIA) conditions. Since 2003, it has been refurbished in order to be able to provide RIA and LOCA (Loss Of Coolant Accident) experiments in prototypical PWR conditions (155 bar, 300 deg. C). This project is part of a broader scope including an overall facility refurbishment and a safety review. The global modification is conducted by the CEA project team. It is funded by IRSN, which is conducting the CIP experimental program, in the framework of the OECD/NEA project CIP. It is financed in the framework of an international collaboration. During the reactor restart, commissioning tests are realized for all equipment, systems and circuits of the reactor. In particular neutronics and power commissioning tests will be performed respectively in 2015 and 2016. This paper focuses on the design of a complete and original dosimetry program that was built in support to the CABRI core characterization and to the power calibration. Each one of the above experimental goals will be fully described, as well as the target uncertainties and the forecasted experimental techniques and data treatment. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Improving experimental phases for strong reflections prior to density modification

A genetic algorithm has been developed to optimize the phases of the strongest reflections in SIR/SAD data. This is shown to facilitate density modification and model building in several test cases. Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005 ▶), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. A computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Experimental Setup and Learning-Based AI Model for Developing Accurate PV Inverter Models

The integration of power electronics-based interfaces presents challenges due to the absence of detailed models and the high computational complexity. Generic models used in system studies lack accuracy in capturing converter dynamics. This paper proposes a data-driven approach developed from experimental setup data. This approach enhances accuracy in photovoltaic inverter modeling. We used two types of PV inverters in the experiment. The recorded experimental data undergo processing through a machine learning model. Results from the model trained through machine learning is also presented.

artificial intelligence↗
DOE OSTI2019

Experimental and experimental-theoretical topological characteristics of the electron density distribution in the crystal of N{sup CN}-(2-pyridinecarbonitrile)-(3,6-di-tert-butylcatecholato)triphenylantimony(v)

Experimental and experimental-theoretical studies (the invariom approach, whole-molecule aspherical scattering factors) of the electron density distribution were carried out to compare its topological characteristics at the critical points (3, −1) of the N{sup CN}-(2-pyridinecarbonitrile)-(3,6-di-tert-butylcatecholato)triphenylantimony(v) complex. The topological characteristics of the electron density distribution at the critical points (3, −1) and the atomic volumes determined in experimental studies are almost in quantitative agreement with the results of experimental-theoretical investigation.

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

Radiation reaction of classical hyperbolic oscillator: Experimental signatures

When accelerated by a constant force in the lab frame, a classical charge experiences no self force. In this case, the particle radiates without dissipating its kinetic and potential energy. But what happens when the particle enters another region with equal and opposite acceleration? Does the oscillating charge lose its mechanical energy similar to a radiating dipole, even though it seems to lose no mechanical energy within each region of constant acceleration? In this paper, I will show how mechanical energy is transferred to radiation energy via the Schott energy when the particle crosses the boundary between the two regions. In particular, I will show how preacceleration, which is usually regarded as an unphysical effect of the Lorentz–Abraham–Dirac self force, is essential for the energy transfer. Moreover, I will show that the commonly adopted Landau–Lifshitz approximation, which removes preacceleration, introduces second-order secular energy error. On a more fundamental level, the validity of classical electrodynamics is in fact questionable because quantum effects are likely important. The classical prediction can be tested experimentally by observing frequency chirping of radiation, whereby micro physics leaves signatures on macroscopic scales. The required experimental accuracy is estimated. Trap experiments of this type is complementary to collider experiments that endeavor to observe radiation reaction for elementary particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Isomeric effects on the reactivity of branched alkenes: An experimental and kinetic modeling study of methylbutenes

Here, a detailed experimental study of the low-to-intermediate temperature combustion of methylbutene isomers, i.e., branched C 5 alkenes, has been undertaken with multiple experimental facilities. Ignition delay times were measured at equivalence ratios 0.5–2.0, 685–1020 K and up to 45 bar condition from two rapid compression machines and showed slight deviation from an Arrhenius behavior for all three isomers, while their reactivity order differs as temperature changes. Sampled intermediates formed during the oxidation process of mixtures at 900–1150 K and 0.82 bar from a flow reactor and at 730 K and 20 bar from a rapid compression machine were analyzed using gas chromatography techniques. Trends in the formation and consumption of sampled intermediates were modeled using a kinetic model developed in this work for all three isomers. Rate of production and sensitivity analyses emphasize the role of double bond-specific reactions governing the global reactivity of these fuels. Additional studies of the addition reactions of HO 2 radicals to the double bond and to allylic radicals may improve the model performance.

2-Methyl-1-butene↗
DOE OSTI2025

Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

Thermochemical water-splitting (TCH) based on 2-step thermal redox cycles in metal oxides is a promising approach to generating H 2 , but state-of-the-art (SOTA) CeO 2 has several practical limitations, which has motivated continued materials discovery efforts in this field. Here, in this study, we improve upon a SOTA defect graph neural network (dGNN) surrogate model's oxygen vacancy predictions and combine them with materials project phase diagrams to down-select and discover structurally diverse, experimentally known metal oxides whose TCH performance was previously unknown. Amongst twelve candidates selected based on our high-throughput screening and down-selection criteria, we achieved ∼80% accuracy in identifying materials with stable redox cycling and hydrogen production in stagnation flow reactor water-splitting experiments. Closer to 100% accuracy can be achieved if higher-accuracy, hybrid DFT-predicted vacancy formation energies were computed and used in lieu of the most uncertain dGNN-based screening predictions, as they correct false positives to true negatives. Notably, two discovered candidates, Sr 3 PrMn 2 O 8 and Ba 2 Fe 2 O 5 , display hydrogen yields greater than CeO 2 under specific redox conditions. In conclusion, these results demonstrate our ability to computationally predict and experimentally validate promising candidate TCH materials that have the potential to compete with CeO 2 .

08 HYDROGEN↗
DOE OSTI2017

The evaluation of experimental data in fast range for n + 56 Fe(n,inl)

Iron is one of the five materials selected for evaluation within the pilot international evaluation project CIELO. Analysis of experimental data for n+ 56 Fe reaction is the basis for constraining theoretical calculations and eventual creation of the evaluated file. The detail analysis was performed for inelastic cross sections of neutron induced reactions with 56 Fe in the fast range up to 20 MeV where there are significant differences among the main evaluated libraries, mainly caused by the different inelastic scattering cross section measurements. Gamma-ray production cross sections provide a way to gain experimental information about the inelastic cross section. Large discrepancies between experimental data for the 847-keV gamma ray produced in the 56 Fe(n,n 1 'γ) reaction were analyzed. In addition, experimental data for elastic scattering cross section between 9.41~11 MeV were used to deduce the inelastic cross section from the unitarity constrain.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Experimental concept and design of DarkLight, a search for a heavy photon

This talk gives an overview of the DarkLight experimental concept: a search for a heavy photon A′ in the 10-90 MeV/c{sup 2} mass range. After briefly describing the theoretical motivation, the talk focuses on the experimental concept and design. Topics include operation using a half-megawatt, 100 MeV electron beam at the Jefferson Lab FEL, detector design and performance, and expected backgrounds estimated from beam tests and Monte Carlo simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Electronic transport in VO 2 —Experimentally calibrated Boltzmann transport modeling

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO 2 has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO 2 in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. To do so, we synthesized high quality VO 2 films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental study of high-k turbulence during an energy confinement degradation phase in EAST ohmic plasmas

In this paper, we present experimental studies of both high-k(r) ( cm(-1), and , respectively; ) and high- ( cm(-1), and , respectively; ) turbulence behavior during an ohmic energy confinement degradation phase in experimental advanced superconducting tokamak (EAST). High-k(r) turbulence from density fluctuation at and high- turbulence from density fluctuation at -0.97 were measured by tangential and poloidal CO2 laser collective scattering diagnostics, respectively. Note that k(r), , and are radial wavenumber, poloidal wavenumber, perpendicular wavenumber and ion gyroradius at electron temperature, respectively. Both high-k(r)/ turbulence power and energy confinement time are found to be temporally correlated to line-averaged electron density n(e) in the plasma current flat-top phase (I-p = 0.4 MA): when the n(e) shows continuous increase/decrease, the high-k(r)/ turbulence power increases/decreases correspondingly and the shows corresponding decrease/increase; the stable n(e) is related to stable both and high-k(r)/ turbulence power. Statistical results of high-k(r)/ turbulence power versus further imply that high-k(r)/ turbulence shows a strong correlation with plasma energy confinement degradation in high line-averaged n(e) condition, but high-k(r) and high- turbulence have relatively weak and no dependence on the transition between linear range in low-n(e) condition and energy confinement degradation in the high-n(e) condition, respectively. Moreover, profiles of electron temperature T-e and n(e) as well as their normalized gradients in a part of high- density fluctuation measurement region also have been given to qualitatively explain the enhancement of turbulence power with the increase of line-averaged n(e).

EAST tokamak↗
DOE OSTI2012

Metabolic cartography: experimental quantification of metabolic fluxes from isotopic labelling studies

For the past decade, flux maps have provided researchers with an in-depth perspective on plant metabolism. As a rapidly developing field, significant headway has been made recently in computation, experimentation, and overall understanding of metabolic flux analysis. These advances are particularly applicable to the study of plant metabolism. New dynamic computational methods such as non-stationary metabolic flux analysis are finding their place in the toolbox of metabolic engineering, allowing more organisms to be studied and decreasing the time necessary for experimentation, thereby opening new avenues by which to explore the vast diversity of plant metabolism. Also, improved methods of metabolite detection and measurement have been developed, enabling increasingly greater resolution of flux measurements and the analysis of a greater number of the multitude of plant metabolic pathways. Methods to deconvolute organelle-specific metabolism are employed with increasing effectiveness, elucidating the compartmental specificity inherent in plant metabolism. Advances in metabolite measurements have also enabled new types of experiments, such as the calculation of metabolic fluxes based on (CO2)-C-13 dynamic labelling data, and will continue to direct plant metabolic engineering. Newly calculated metabolic flux maps reveal surprising and useful information about plant metabolism, guiding future genetic engineering of crops to higher yields. Due to the significant level of complexity in plants, these methods in combination with other systems biology measurements are necessary to guide plant metabolic engineering in the future.

O'Grady, J↗