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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

ASYMMETRIC FUNDAMENTAL BAND CO LINES AS A SIGN OF AN EMBEDDED GIANT PLANET

We investigate the formation of double-peaked asymmetric line profiles of CO in the fundamental band spectra emitted by young (1-5 Myr) protoplanetary disks hosted by a 0.5-2 M {sub ☉} star. Distortions of the line profiles can be caused by the gravitational perturbation of an embedded giant planet with q = 4.7 × 10{sup –3} stellar-to-planet mass ratio. Locally isothermal, two-dimensional hydrodynamic simulations show that the disk becomes globally eccentric inside the planetary orbit with stationary ∼0.2-0.25 average eccentricity after ∼2000 orbital periods. For orbital distances 1-10 AU, the disk eccentricity is peaked inside the region where the fundamental band of CO is thermally excited. Hence, these lines become sensitive indicators of the embedded planet via their asymmetries (both in flux and wavelength). We find that the line shape distortions (e.g., distance, central dip, asymmetry, and positions of peaks) of a given transition depend on the excitation energy (i.e., on the rotational quantum number J). The magnitude of line asymmetry is increasing/decreasing with J if the planet orbits inside/outside the CO excitation zone (R {sub CO} ≤ 3, 5, and 7 AU for a 0.5, 1, and 2 M {sub ☉} star, respectively), thus one can constrain the orbital distance of a giant planet by determining the slope of the peak asymmetry-J profile. We conclude that the presented spectroscopic phenomenon can be used to test the predictions of planet formation theories by pushing the age limits for detecting the youngest planetary systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A NEW FUNDAMENTAL PLANE FOR RADIATIVELY EFFICIENT BLACK-HOLE SOURCES

In recent years, it has been found that several low/hard states of X-ray binaries (XRBs) follow an ''outliers'' track in the radio-X-ray correlation (L{sub R}∝L{sub X}{sup b} and b ∼ 1.4), which is much steeper than the former universal track with b ∼ 0.6. In this work, we compile a sample of bright radio-quiet active galactic nuclei (AGNs) and find that their hard X-ray photon indices and Eddington ratios are positively correlated, which is similar to that of XRB outliers, where both bright AGNs and XRB outliers have bolometric Eddington ratios ≳ 1%L {sub Edd} (L {sub Edd} is Eddington luminosity). The Eddington-scaled radio-X-ray correlation of these AGNs is also similar to that of XRB outliers, which has the form of L {sub 5} {sub GHz}/L {sub Edd}∝(L {sub 2-10} {sub keV}/L {sub Edd}) {sup c} with c ≅ 1.59 and 1.53 for AGNs and XRBs, respectively. Both the positively correlated X-ray spectral evolution and the steeper radio-X-ray correlation can be regulated by a radiatively efficient accretion flow (e.g., disk-corona). Based on these similarities, we further present a new fundamental plane for XRB outliers and bright AGNs in black-hole (BH) mass, radio, and X-ray luminosity space: log L{sub R}=1.59{sub −0.22}{sup +0.28}log L{sub X}−0.22{sub −0.20}{sup +0.19}log M{sub BH}−28.97{sub −0.45}{sup +0.45} with a scatter of σ{sub R} = 0.51 dex. This fundamental plane is suitable for radiatively efficient BH sources, while the former plane proposed by Merloni et al. and Falcke et al. may be most suitable for radiatively inefficient sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

LOW-MASS AGNs AND THEIR RELATION TO THE FUNDAMENTAL PLANE OF BLACK HOLE ACCRETION

We put active galactic nuclei (AGNs) with low-mass black holes on the fundamental plane of black hole accretion—the plane that relates X-ray emission, radio emission, and mass of an accreting black hole—to test whether or not the relation is universal for both stellar-mass and supermassive black holes. We use new Chandra X-ray and Very Large Array radio observations of a sample of black holes with masses less than 10{sup 6.3} M {sub ☉}, which have the best leverage for determining whether supermassive black holes and stellar-mass black holes belong on the same plane. Our results suggest that the two different classes of black holes both belong on the same relation. These results allow us to conclude that the fundamental plane is suitable for use in estimating supermassive black hole masses smaller than ∼10{sup 7} M {sub ☉}, in testing for intermediate-mass black holes, and in estimating masses at high accretion rates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Fundamental cosmology from ANDES precision spectroscopy

ABSTRACT Fundamental cosmology observations, such as the detection of the redshift drift and tests of the universality of physical laws, are key science and design drivers of the ArmazoNes high Dispersion Echelle Spectrograph (ANDES), an Extremely Large Telescope instrument. While separate forecasts for each of them have been reported, we have developed Fisher matrix based forecast tools combining both of these observables. We demonstrate the synergies between the two ANDES data sets, quantifying the improvements in cosmology and fundamental physics parameter constraints for two separate theoretical paradigms. We publicly release this forecast code, which is one of the tools for the optimization of the ANDES observing strategy.

Marques, C. M. J.↗
DOE OSTI2024

Density functional theory of material design: fundamentals and applications—II

Abstract This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and basics of density functional theory. In DFT-II, we focus on fundamentals of DFT and their implications for the betterment of the theory. We start our presentation with the exact DFT results followed by the concept of exchange-correlation (xc) or Fermi-Coulomb hole and its relationship with xc energy functional. We also provide the exact conditions for the xc-hole, xc-energy and xc-potential along with their physical interpretation. Next, we describe the extension of DFT for non-integer number of electrons, the piecewise linearity of total energy and discontinuity of chemical potential at integer particle numbers, and derivative discontinuity of the xc potential, which has consequences on fundamental gap of solids. After that, we present how one obtains more accurate xc energy functionals by going beyond the LDA. We discuss the gradient expansion approximation (GEA), generalized gradient approximation (GGA), and hybrid functional approaches to designing better xc energy functionals that give accurate total energies. However, these functionals fail to predict properties like the ionization potential and the band gap. Thus, we next describe different methods of modelling these potentials and results of their application for calculation of the band gaps of different solids to highlight accuracy of different xc potentials. Finally, we conclude with a glimpse on orbital-free density functional theory and the machine learning approach.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Catalyst design for enhanced sustainability through fundamental surface chemistry

Decreasing energy consumption in the production of platform chemicals is necessary to improve the sustainability of the chemical industry, which is the largest consumer of delivered energy. The majority of industrial chemical transformations rely on catalysts, and therefore designing new materials that catalyse the production of important chemicals via more selective and energy-efficient processes is a promising pathway to reducing energy use by the chemical industry. Efficiently designing new catalysts benefits from an integrated approach involving fundamental experimental studies and theoretical modelling in addition to evaluation of materials under working catalytic conditions. In this paper, we outline this approach in the context of a particular catalyst—nanoporous gold (npAu)—which is an unsupported, dilute AgAu alloy catalyst that is highly active for the selective oxidative transformation of alcohols. Fundamental surface science studies on Au single crystals and AgAu thin-film alloys in combination with theoretical modelling were used to identify the principles which define the reactivity of npAu and subsequently enabled prediction of new reactive pathways on this material. Specifically, weak van der Waals interactions are key to the selectivity of Au materials, including npAu. Finally, we also briefly describe other systems in which this integrated approach was applied.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stochastic Waveform Estimation at the Fundamental Quantum Limit

Although measuring the deterministic waveform of a weak classical force is a well-studied problem, estimating a random waveform, such as the spectral density of a stochastic signal field, is much less well understood despite it being a widespread task at the frontier of experimental physics. State-of-the-art precision sensors of random forces must account for the underlying quantum nature of the measurement but the optimal quantum protocol for interrogating such linear sensors is not known. We derive the fundamental precision limit: the extended-channel quantum Cramér-Rao bound. In the experimentally relevant regime in which losses dominate, we prove that non-Gaussian-state preparation and measurement are required to achieve this fundamental limit and we determine numerically the optimal non-Gaussian protocol. We discuss how this scheme could accelerate searches for signatures of quantum gravity, stochastic gravitational waves, and axionic dark matter.

Axions↗
DOE OSTI2025

Machine Learning to Select Experiments Driven by Fundamental Science and Applications for Targeted Nuclear Data Improvement

This work describes a blueprint for a process that accelerates progress in science by quantitatively answering the following question: What is the optimal combination of fundamental-science and application-driven experiments to maximally reduce pertinent data uncertainties? Answering this question entails solving a high-dimensional and complex optimization problem that is best solved with advanced statistic techniques often classified as machine learning. We apply this process within the framework of nuclear data with the aim to select an experiment combination that will reduce uncertainties in 239 Pu nuclear data for neutron energies between 1 and 600 keV. In this field, fundamental-physics driven data, called differential, look at one nuclear physics observable at a time. They are contrasted to application-driven, integral, data where one or few resulting values inform a broad set of nuclear data across several nuclides and energies. The candidates for integral experiments are criticality measurements that were refined by a genetic algorithm to be maximally sensitive to 239 Pu fission cross sections in the desired energy range. Twenty-three candidate differential experiments were investigated and span multiple nuclear physics observables (e.g., total, capture cross sections) for isotopes appearing in the integral experiments. The optimal combination among these candidate experiments was investigated via generalized least squares fitting, augmented with Gaussian processes to ameliorate statistical irregularities in data, and the D-optimality criterion. The latter evaluates for each pair of candidates the joint reduction in uncertainties of all 12200 nuclear data appearing in the integral experiments compared to the knowledge we have from 168 past experiments, theory, and nuclear data. We chose as differential measurements those that investigate 63 Cu and 239 Pu total cross sections, based on D-optimality rank and feasibility constraints. Two integral (criticality) experiments were selected: An experiment with Al 2 ⁢O 3 and graphite interleaved with Pu and a thick Cu reflector explores 1–30 keV, while we target the 30–600 keV range with an experiment that swaps boron in place of graphite with a different geometry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Performance of chatbots in queries concerning fundamental concepts in photochemistry

Abstract The advent of chatbots raises the possibility of a paradigm shift across society including the most technical of fields with regard to access to information, generation of knowledge, and dissemination of education and training. Photochemistry is a scientific endeavor with roots in chemistry and physics and branches that encompass diverse disciplines ranging from astronomy to zoology. Here, five chatbots have each been challenged with 13 photochemically relevant queries. The chatbots included ChatGPT 3.5, ChatGPT 4.0, Copilot, Gemini Advanced, and Meta AI. The queries encompassed fundamental concepts (e.g., “Why is the fluorescence spectrum typically the mirror image of the absorption spectrum?”), practical matters (e.g., “What is the inner filter effect and how to avoid it?”), philosophical matters (“Please create the most important photochemistry questions.”), and specific molecular features (e.g., “Why are azo dyes non‐fluorescent?”). The chatbots were moderately effective in answering queries concerning fundamental concepts in photochemistry but were glaringly deficient in specialized queries for dyes and fluorophores. In some instances, a correct response was embedded in verbose scientific nonsense whereas in others the entire response, while grammatically correct, was utterly meaningless. The unreliable accuracy makes present chatbots poorly suited for unaided educational purposes and highlights the importance of domain experts.

Taniguchi, Masahiko↗
DOE OSTI2014

TH-A-16A-01: Image Quality for the Radiation Oncology Physicist: Review of the Fundamentals and Implementation

The expansion and integration of diagnostic imaging technologies such as On Board Imaging (OBI) and Cone Beam Computed Tomography (CBCT) into radiation oncology has required radiation oncology physicists to be responsible for and become familiar with assessing image quality. Unfortunately many radiation oncology physicists have had little or no training or experience in measuring and assessing image quality. Many physicists have turned to automated QA analysis software without having a fundamental understanding of image quality measures. This session will review the basic image quality measures of imaging technologies used in the radiation oncology clinic, such as low contrast resolution, high contrast resolution, uniformity, noise, and contrast scale, and how to measure and assess them in a meaningful way. Additionally a discussion of the implementation of an image quality assurance program in compliance with Task Group recommendations will be presented along with the advantages and disadvantages of automated analysis methods. Learning Objectives: Review and understanding of the fundamentals of image quality. Review and understanding of the basic image quality measures of imaging modalities used in the radiation oncology clinic. Understand how to implement an image quality assurance program and to assess basic image quality measures in a meaningful way.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2011

Supersource of ultracold neutrons at the WWR-M reactor and the program of fundamental research in physics

A high-intensity source of ultracold neutrons (UCNs) and very cold neutrons is being developed based on the WWR-M operating research reactor at the St. Petersburg Nuclear Physics Institute for research in the field of fundamental physics and nanostructures. Superfluid helium will be used in this source, which should yield a UCN density of 10{sub 4} cm{sup -3}, which exceeds the density of the currently existing UCN sources (throughout the world) by three orders of magnitude. Having possessed the most intense UCN source, the WWR-M reactor will become an international center of UCN-based fundamental research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dark matter, dark energy and fundamental acceleration

We discuss the existence of an acceleration scale in galaxies and galaxy clusters and its relevance for the nature of dark matter. The presence of the same acceleration scale found at very different length scales, and in very different astrophysical objects, strongly supports the existence of a fundamental acceleration scale governing the observed gravitational physics. We comment on the implications of such a fundamental acceleration scale for constraining cold dark matter models as well as its relevance for structure formation to be explored in future numerical simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Thermodynamic equilibrium and kinetic fundamentals of oxide dissolution in aqueous solution

Dissolution of oxides in aqueous solutions is fundamentally important for a range of applications and a critical process that determines the chemical durability of industrial ceramics, the performance of nuclear waste forms, and the chemical weathering of minerals. The thermodynamic equilibrium and kinetics of dissolution reactions are key to determining the rate at which oxides dissolve. The increase in collaborative research across disciplines in materials research necessitates a common background to tackle shared scientific problems across different fields. This review selectively examines the fundamentals of dissolution theories that have been developed in chemistry, geochemistry, and materials science, and assembles them into a single collective document for the broader materials science community. Applications of the theories are highlighted using examples from specific areas, but can be similarly applied to other areas. Challenges and future research needs for a predictive-level understanding are discussed in light of the current literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Hedberg Research Conference on Fundamental Controls on Flow in Carbonates: Request for Travel Support for Post-Doctoral Fellows

Carbonate reservoirs pose a scientific and engineering challenge to geophysical prediction and monitoring of fluid flow in the subsurface. Difficulties in interpreting hydrological, reservoir and other exploration data arise because carbonates are composed of a hierarchy of geological structures, constituents and processes that span a wide spectrum of length and time scales. What makes this problem particularly challenging is that length scales associated with physical structure and processes are often not discrete, but overlap, preventing the definition of discrete elements at one scale to become the building blocks of the next scale. This is particularly true for carbonates where complicated depositional environments, subsequent post-deposition diagenesis and geochemical interactions result in pores that vary in scale from submicron to centimeters to fractures, variation in fabric composition with fossils, minerals and cement, as well as variations in structural features (e.g., oriented inter- and intra layered - interlaced bedding and/or discontinuous rock units). In addition, this complexity is altered by natural and anthropogenic processes such as changes in stress, fluid content, reactive fluid flow, etc. Thus an accurate geophysical assessment of the flow behavior of carbonate reservoirs requires a fundamental understanding of the interplay of textural and structural features subjected to physical processes that affect and occur on various length and time scales. To address this complexity related to carbonates, a Hedberg conference on “Fundamental Controls on Flow in Carbonates” was held July 8 to 13, 2012, to bring together industry and academic scientists to stimulate innovative ideas that can accelerate research advances related to flow prediction and recovery in carbonate reservoirs. Participants included scientist and engineers from multiple disciplines (such as hydrology, structural geology, geochemistry, reservoir engineering, geophysics, geomechanics, numerical modeling, physical experiments, sedimentology, well-testing, statistics, mathematics, visualization, etc.) who encompass experience as well as the latest advances in these multi-faceted fields. One of the goals was to include early career scientists and engineers (post-doctoral fellows, assistant professors, etc.). With this grant 10 early career scientists and engineers were supported to attend the conference. This reports contains a brief overview of the conference and the list of support participants supported by this grant. Full details of the outcomes of the conference are given in the publication found in the Attachment section of this report.

58 GEOSCIENCES↗
DOE OSTI2013

Feasibility Study for a Plasma Dynamo Facility to Investigate Fundamental Processes in Plasma Astrophysics (Final report)

The scientific equipment purchased on this grant was used on the Plasma Dynamo Prototype Experiment as part of Professor Forest's feasibility study for determining if it would be worthwhile to propose building a larger plasma physics experiment to investigate various fundamental processes in plasma astrophysics. The initial research on the Plasma Dynamo Prototype Experiment was successful so Professor Forest and Professor Ellen Zweibel at UW-Madison submitted an NSF Major Research Instrumentation proposal titled "ARRA MRI: Development of a Plasma Dynamo Facility for Experimental Investigations of Fundamental Processes in Plasma Astrophysics." They received funding for this project and the Plasma Dynamo Facility also known as the "Madison Plasma Dynamo Experiment" was constructed. This experiment achieved its first plasma in the fall of 2012 and U.S. Dept. of Energy Grant No. DE-SC0008709 "Experimental Studies of Plasma Dynamos," now supports the research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

SISGR-Fundamental Experimental and Theoretical Studies on a Novel Family of Oxide Catalyst Supports for Water Electrolysis

Identification and development of non-noble metal based electro-catalysts or electro-catalysts with significant reduction of expensive noble metal contents (E.g. IrO2, Pt) with comparable electrochemical performance as the standard noble metal/metal oxide for proton exchange membrane (PEM) based water electrolysis would constitute a major breakthrough in the generation of hydrogen by water electrolysis. Accomplishing such a system would not only result reduction of the overall capital costs of PEM based water electrolyzers, but also help attain the targeted hydrogen production cost [< $ 3.0 / gallon gasoline equivalent (gge)] comparable to conventional liquid fuels. In line with these goals, it was demonstrated that fluorine doped IrO2 thin films and nanostructured high surface area powders display remarkably higher electrochemical activity, and comparable durability as pure IrO2 electro-catalyst for the oxygen evolution reaction (OER) in PEM based water electrolysis. Furthermore, corrosion resistant SnO2 and NbO2 support has been doped with F and coupled with IrO2 or RuO2 for use as an OER electro-catalyst. A solid solution of SnO2:F or NbO2:F with only 20 - 30 mol.% IrO2 or RuO2 yielding a rutile structure in the form of thin films and bulk nanoparticles displays similar electrochemical activity and stability as pure IrO2/RuO2. This would lead to more than 70 mol.% reduction in the noble metal oxide content. Novel nanostructured ternary (Ir,Sn,Nb)O2 thin films of different compositions FUNDAMENTAL STUDY OF NANOSTRUCTURED ELECTRO-CATALYSTS WITH REDUCED NOBLE METAL CONTENT FOR PEM BASED WATER ELECTROLYSIS 4 have also been studied. It has been shown that (Ir0.40Sn0.30Nb0.30)O2 shows similar electrochemical activity and enhanced chemical robustness as compared to pure IrO2. F doping of the ternary (Ir,Sn,Nb)O2 catalyst helps in further decreasing the noble metal oxide content of the catalyst. As a result, these reduced noble metal oxide catalyst systems would potentially be preferred as OER electro-catalysts for PEM electrolysis. The excellent performance of the catalysts coupled with its robustness would make them great candidates for contributing to significant reduction in the overall capital costs of PEM based water electrolyzers. This s.thesis provides a detailed fundamental study of the synthesis, materials, characterization, theoretical studies and detailed electrochemical response and potential mechanisms of these novel electro-catalysts for OER processes.

25 ENERGY STORAGE↗
DOE OSTI2013

Final Report: DE- FC36-05GO15063, Fundamental Studies of Advanced High-Capacity, Reversible Metal Hydrides

The project was component of the US DOE, Metal Hydride Center of Excellence (MHCoE). The Sandia National Laboratory led center was established to conduct highly collaborative and multi-disciplinary applied R&D to develop new reversible hydrogen storage materials that meet or exceed DOE/FreedomCAR 2010 and 2015 system targets for hydrogen storage materials. Our approach entailed a wide variety of activities ranging from synthesis, characterization, and evaluation of new candidate hydrogen storage materials; screening of catalysts for high capacity materials requiring kinetics enhancement; development of low temperature methods for nano-confinement of hydrides and determining its effects on the kinetics and thermodynamics of hydrides; and development of novel processes for the direct re-hydrogenation of materials. These efforts have resulted in several advancements the development of hydrogen storage materials. We have greatly extended the fundamental knowledge about the highly promising hydrogen storage carrier, alane (AlH 3 ), by carrying out the first crystal structure determinations and the first determination of the heats of dehydrogenation of β–AlH 3 and γ-AlD 3 . A low-temperature homogenous organometallic approach to incorporation of Al and Mg based hydrides into carbon aerogels has been developed that that allows high loadings without degradation of the nano-porous scaffold. Nano-confinement was found to significantly improve the dehydrogenation kinetics but not effect the enthalpy of dehydrogenation. We conceived, characterized, and synthesized a novel class of potential hydrogen storage materials, bimetallic borohydrides. These novel compounds were found to have many favorable properties including release of significant amounts of hydrogen at moderate temperatures (75-190 º C). However, in situ IR studies in tandem with thermal gravimetric analysis have shown that about 0.5 equivalents of diborane are released during the dehydrogenation making re-hydrogenation effectively impossible and precluding these compounds from further consideration as hydrogen storage materials. The hydrogen cycling of >11 wt % between MgB 2 to Mg(BH 4 ) 2 was achieved but required very forcing conditions. Under moderate conditions (dehydrogenation 200°C; re-hydrogenation 250°C, 120 atm H 2 ), Mg(BH 4 ) 2 undergoes reversible dehydrogenation to Mg(B 3 H 8 ) 2 . Although the 2.5 wt% cycling capacity does not meet current on-board storage targets, this result provides first example of direct hydrogen cycling of a borohydride under moderate conditions and demonstrates the plausibility of finding mild, PEM fuel cell relevant conditions for the high capacity, reversible dehydrogenation of borohydrides. A method was developed for the room temperature, direct hydrogenation of Ti-doped LiH/Al in liquefied dimethyl ether under 100 atm of H 2 . The process has been optimized such that Ti-doped LiAlH 4 is obtained in >95% yield. The WTT energy efficiency our direct synthesis process has been estimated to approach the 60% U.S. DOE target. Thus our simplification of the hydrogenation half-cycle may provide the key to harnessing the long-recognized potential of this lightweight, high capacity material as a practical hydrogen carrier. Finally, we have gained insight into the fundamental basis of the enhanced hydrogen cycling kinetics of Ti-doped NaAlH 4 through studies by solid state 1 H NMR, anelastic spectroscopy; muon spin rotation; and positron annihilation.

08 HYDROGEN↗
DOE OSTI2015

Investigation of fundamental limits to beam brightness available from photoinjectors

The goal of this project was investigation of fundamental limits to beam brightness available from photoinjectors. This basic research in accelerator physics spanned over 5 years aiming to extend the fundamental understanding of high average current, low emittance sources of relativistic electrons based on photoemission guns, a necessary prerequisite for a new generation of coherent X-ray synchrotron radiation facilities based on continuous duty superconducting linacs. The program focused on two areas critical to making advances in the electron source performance: 1) the physics of photocathodes for the production of low emittance electrons and 2) control of space charge forces in the immediate vicinity to the cathode via 3D laser pulse shaping.

43 PARTICLE ACCELERATORS↗