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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

First ITER CS module test results

The ITER Central Solenoid (CS) is under fabrication by the US ITER organization and its subcontractors. US ITER will supply seven modules to ITER IO, six of which will be assembled in a stack that forms the ITER Central Solenoid, with one as a spare. The first module fabrication has been completed by General Atomics (GA) at their facility and has begun testing including high voltage testing, Paschen testing in the vacuum and then testing at 4.5 K and up to 40 kA in order to demonstrate compliance of the coil to ITER requirements. In the paper we present the Test Plan and results of the CS Module performance tests, especially at 40 kA current. Herein, AC losses, joint resistances and hydraulic characteristics of the coil are all measured. Displacements of the coil height and hoop strain of the CS Module are also measured to verify structural and mechanical characteristics of the coil along with cooldown shrinkage of the coil. This information is used for verification of the stack behavior of CS in ITER operation. The test results and preliminary analyses results are presented, compared to expectations, and discussed. All measured parameters suggest that the CS module will perform well in ITER machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Metal-facilitated, sustainable nitroarene hydrogenation under ambient conditions

Hydrogenation is a critical reaction in the chemical industry, yielding a range of important compounds such as fine chemicals, pharmachemicals and agrochemicals. However, conventional hydrogenation typically requires pressurized hydrogen, high temperatures and involves noble metal catalysts. Here, we proposed a two-step hydrogenation process, utilizing water as the hydrogen source for the industrially important reduction of nitroarenes to anilines. A metal or reduced metal oxide, which can be obtained from solar thermal or electrochemical reduction, acts as the active site for nitrobenzene adsorption, H 2 O dissociation and in-situ hydrogen generation. Among the 15 metal and reduced metal oxides investigated, Zn and Sn emerged as highly efficient catalysts for the reduction of a broad range of organic nitro compounds under mild conditions, with H 2 utilization efficiency 1-2 orders of magnitude above the state-of-the-art. The presented protocol provides extra dimensions for designing and optimizing conventional hydrogenation process with an alternative pathway. The reactive hydrogen atoms generated in-situ effectively overcome the barriers associated with hydrogen gas dissolution and its subsequent dissociation on the catalyst surface, thereby greatly enhancing the overall effectiveness for the hydrogenation reaction. This research potentially establishes a sustainable, generally applicable alternative to conventional hydrogenation methods, simultaneously presenting a viable solution for renewable energy storage.

25 ENERGY STORAGE↗
DOE OSTI2025

Semiconductor-compatible topological digital alloys

Recently, GeSn alloys have attracted much interest for direct-gap infrared photonics and as potential topological materials which are compatible with the semiconductor industry. However, for photonics, the high-Sn content required leads to low detectivity, associated with poor material quality, and the (>35 %) Sn required for topological properties have been out of reach experimentally. Here, we demonstrate that by patterning the Sn distribution within Ge, the electronic properties have a far greater tunability than is possible with the random alloy. For the GeSn δ-digital alloy (DA) formed by confining Sn atoms in atomic layer(s) along the [111] direction of Ge, we show that ∼ 10 % Sn can lead to a triple-point semimetal. These findings are understood in terms of Sn ordering causing spatial separation of Sn and Ge band edges, leading to band inversion. This mechanism can also lead to a weak topological insulator, Weyl semimetal, and enables tunable direct bandgaps down to 2 meV, covering the entire infrared range. This DA induced topological properties are also identified in compound semiconductors, such as InAs 1-x Sb x , showing the general applicability of the DA design for realizing topological properties on conventional semiconductor platforms. Furthermore, our findings not only point to a new class of currently unexplored topological systems accessible by epitaxy, but also establish the promise of low-Sn GeSn DAs for application as infrared laser diodes and photodetectors in Si photonic integrated circuits and infrared image sensors.

3D topological semimetal↗
DOE OSTI2021

From classical thermodynamics to phase-field method

Phase-field method is a density-based computational method at the mesoscale for modeling and predicting the temporal microstructure and property evolution during materials processes. The focus of this article is on connecting the most common phase-field equations to the very basic first and second laws of classical thermodynamics through rudimentary irreversible thermodynamics. It briefly discusses the relations of the continuum phase-field equations to their counter parts at the microscopic and atomic levels. It attempts to clarify the contributions of long-range elastic, electrostatic, and magnetic interactions to domain structure evolution during structural, ferroelectric, and ferromagnetic phase transformations by separating order parameter changes due to the presence of quasi-static fields and those arising from phase transformations. A few examples are presented to demonstrate the possibility of employing the phase-field method to provide guidance to designing materials for optimum properties or discovering novel mesoscale phenomena or new materials functionalities. Here, the article ends with a brief perspective on a number of potential future directions on the development and applications of phase-field method beyond its traditional applications to structural alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn 3 GaN grown by molecular beam epitaxy on MgO(001)

Here, we present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn 3 GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn 3 GaN surface and the Mn 3 GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn 3 GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

Density functional theory↗
DOE OSTI2020

Visualizing strange metallic correlations in the two-dimensional Fermi-Hubbard model with artificial intelligence

Strongly correlated phases of matter are often described in terms of straightforward electronic patterns. This has so far been the basis for studying the Fermi-Hubbard model realized with ultracold atoms. Here, we show that artificial intelligence (AI) can provide an unbiased alternative to this paradigm for phases with subtle, or even unknown, patterns. Long- and short-range spin correlations spontaneously emerge in filters of a convolutional neural network trained on snapshots of single atomic species. In the less well-understood strange metallic phase of the model, we find that a more complex network trained on snapshots of local moments produces an effective order parameter for the non-Fermi-liquid behavior. We report our technique can be employed to characterize correlations unique to other phases with no obvious order parameters or signatures in projective measurements, and has implications for science discovery through AI beyond strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Resonant nonlinear refraction of 4 – 5 - μ m light in CO and C O 2 gas

The resonant nonlinear refraction of 4–5-μm light in CO and CO 2 gas at a peak intensity of 15MW/cm 2 was demonstrated using time- and frequency-resolved measurements of self-focusing and self-defocusing. The nonlinearity of these molecular gases exhibits intensity-dependent sign reversals and a <4-ns response time. A change from self-focusing to self-defocusing or vice versa was observed to occur for Rabi frequencies that are comparable to the collisional linewidth. A density matrix model for the nonlinear susceptibility of a strongly driven two-level system provides a qualitative explanation for these results.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Methane Partial Oxidation over Multifunctional 2-D Materials

The objective of this research is to design, synthesize, and evaluate highly selective, active, and stable multifunctional catalysts for the low temperature (< 500 Kelvin (K)) partial oxidation of methane to methanol (MTM) with molecular oxygen: CH 4 (g) + $\frac{1}{2}$O 2 (g) → CH 3 OH(g). Methane, the primary component of natural gas, is a source of energy and economic growth as well as an environmental concern. Recent developments in horizontal drilling and enhanced extraction methods have resulted in production of an estimated 62.4 trillion m 3 of ‘stranded’, or uneconomic, natural gas. Uneconomical natural gas is often flared or vented at remote oil production sites. Leaked, flared, and/or vented gas represents a "lost opportunity”, and this research project aims to maximize the value of the resource. Conventional catalysts for MTM suffer from low methanol selectivity since they exhibit ~0.55 eV higher barrier for C-H bond activation of methane compared to methanol. Without breaking these scaling relations, methanol oxidation is orders of magnitude faster than methane oxidation and it is very challenging to envision a process with economically viable single-pass yield. Here, we chose to investigate single-atom catalysts embedded and stabilized in two-dimensional materials such as graphene (GR) and "supported" on Group VIII and IB transition metals such as nickel. The electronic atomic monolayer-metal support interaction (EAMSI) present in these systems could promote methanol selectivity by breaking the scaling relations of the C-H bond activation of methane and methanol. A density functional theory (DFT) based computational study focused on predicting families of GR-based catalysts that could be active and selective for MTM. The catalyst systems predicted by the computational study were synthesized and evaluated for the gas phase MTM under relevant conditions. Unfortunately, the experimental activity and selectivity was lower than computationally predicted. The origin for the discrepancy is likely related to difficulties in synthesizing single atom catalysts in a threecomponent catalyst system at high density and with high selectivity. Future work in our groups is thus focused on reducing the system complexity to a two-component catalyst system. Finally, a techno-economic analysis (TEA) was also conducted to identify critical bottlenecks that inhibit future commercialization.

03 NATURAL GAS↗
DOE OSTI2023

The Mu2e Experiment at Fermilab

The Muon-to-Electron-Conversion (Mu2e) Experiment is a high-precision, intensity-frontier experiment being developed at Fermilab that will search for coherent, neutrino-less muon to electron conversion in the presence of an atomic nucleus. Such a process would exhibit charged lepton flavor violation (CLFV), which has not yet been observed. Continuing the search for CLFV, Mu2e will improve the sensitivity by four orders of magnitude over the present limits. In the search for beyond the standard model (BSM) physics, Mu2e is uniquely sensitive to a wide range of models by indirectly probing mass scales up to the energy scale of 10^4 TeV. While muon-to-electron-conversion is permissible in an extension of the standard model through neutrino oscillations, the rate is extremely low at about one event in 10^52. By design, the background for the experiment will be well-understood and kept at a sub-event level, which will mean the observation of muon-to-electron conversion is a dire ct confirmation of BSM physics. The physics motivation, the design, and the current status of the experiment will be presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1971

Spectroscopic investigation of electric field fluctuations in a steady plasma

The electric fluctuations caused by plasma oscillations of a steady plasma were investigated. In order to observe this phenomenon electric field fluctuations are created in a helium plasma by an electron beam. Spectroscopic analysis reveals satellite lines disposed symmetrically in pairs about a forbidden atomic line and separated from it by the frequency of the electric field oscillations.

Druetta, M. P.↗
NASA NTRS1974

Effects of curvilinear motion in large-amplitude bending of C3

The geometry of the bending of a linear triatomic molecule is analyzed, and an expression for the average rotational constant is derived. A harmonic oscillator model of C3 is fitted to the observed rotational constant within 0.6%. The bond distance between atoms at zero bending is 1.287 A according to this model; this is noticeably larger than the average internuclear distance of 1.277 A for the vibrational ground state. The first order perturbation solutions for the vibrational energy levels, taking into account the effect of a quartic perturbation potential, closely match observed levels. For a square well potential model of C3, the effect of curvilinear motion in bending is similar to that found for the harmonic oscillator model, though the decreases in energy are about twice as large. In both models, the average energy decrease is relatively constant at approximately 10% over a wide range of vibrational quantum number.

Hansen, C. F.↗
NASA NTRS1974

Some interesting aspects of physisorption stay-time measurements obtained using molecular-beam techniques

Stay-time distributions have been obtained for Xe physisorbing on polycrystalline nickel as a function of the target temperature using a pulsed molecular-beam technique. Some interesting effects due to ion bombardment of the surface using He, Ar, and Xe ions are presented. Measured detector signal shapes are found to deviate from those predicted for first-order desorption with velocities corresponding to Maxwellian effusion at the surface temperature. Evidence is found for interaction between beam pulse adsorption and steady-state adsorption of beam species background atoms.

Wilmoth, R. G.↗
NASA NTRS1982

Chemistry and evolution of Titan's atmosphere

The chemistry and evolution of Titan's atmosphere are reviewed, in light of the scientific findings from the Voyager mission. It is argued that the present N2 atmosphere may be Titan's initial atmosphere, rather than one photochemically derived from an original NH3 atmosphere. The escape rate of hydrogen from Titan is controlled by photochemical production from hydrocarbons. CH4 is irreversibly converted to less hydrogen-rich hydrocarbons, which over geologic time accumulate on the surface to a layer thickness of about 0.5 km. Magnetospheric electrons interacting with Titan's exosphere may dissociate enough N2 into hot, escaping N atoms to remove about 0.2 of Titan's present atmosphere over geologic time. The energy dissipation of magnetospheric electrons exceeds solar EUV energy deposition in Titan's atmosphere by an order of magnitude, and is the principal driver of nitrogen photochemistry. The environmental conditions in Titan's upper atmosphere are favorable to building up complex molecules, particularly in the north polar cap region.

Strobel, D. F.↗
NASA NTRS1983

Redistribution - Why half a collision is better than a whole one

The study of spectral line shapes has traditionally been mainly concerned with the measurement and interpretation of absorption or emission profiles. Often only the line widths are studied. The present investigation has the objective to evaluate the additional information which can be obtained by scattering light (usually from a laser) from an atomic system which is being perturbed by collisions. A scattering experiment is discussed. The scattered light consists of two components, a (coherent) Rayleigh component and a redistributed (fluorescent) component. In order to obtain the absorption spectrum, questions regarding the probability of photon absorption are considered. By observing the fluorescence subsequent to absorption during a collision it is found possible to obtain information on the evolution of the system from the point of absorption to the completion of the collision. The information on the intracollisional evolution is the justification for the title of the study, namely 'Why half a collision is better than a whole one'.

Cooper, J.↗
NASA NTRS1994

Modelling of Surfaces. Part 2: Metallic Alloy Surfaces Using the BFS Method

Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered binary alloys. We concentrate on the calculation of surface energies and surface relaxations for the L1(sub 0) and L1(sub 2) ordered structures. Different terminations of the low-index faces are studied. Also, we present results for the interlayer relaxations for planes close to the surface, revealing different relaxations for atoms of different species producing a rippled surface layer.

Bozzolo, Guillermo↗
NASA NTRS2023

An Observation-Based, Reduced-Form Model for Oxidation in the Remote Marine Troposphere

The hydroxyl radical (OH) fuels atmospheric chemical cycling as the main sink for methane and a driver of the formation and loss of many air pollutants, but direct OH observations are sparse. We develop and evaluate an observation-based proxy for short term, spatial variations in OH (Proxy OH ) in the remote marine troposphere using unprecedented and comprehensive measurements from the NASA Atmospheric Tomography (ATom) airborne campaign. Proxy OH is a reduced form of the OH steady-state equation representing the dominant OH production and loss pathways in the remote marine troposphere, according to box model simulations of OH constrained with ATom observations. Proxy OH comprises only eight variables that are generally observed by routine ground- or satellite-based instruments. ProxyOH scales linearly with in situ [OH] spatial variations along the ATom flight tracks (median r 2 = 0.90, interquartile range = 0.80 – 0.94 across 2 km altitude by 20° latitudinal regions). We deconstruct spatial variations in Proxy OH as a first-order approximation of the sensitivity of OH variations to individual terms. Two terms modulate within-region Proxy OH variations—water vapor (H 2 O) and, to a lesser extent, nitric oxide (NO). This implies that a limited set of observations could offer a novel avenue for observation-based mapping of OH spatial variations over much of the remote marine troposphere. Both H 2 O and NO are expected to change with climate, while NO also varies strongly with human activities. We also illustrate the utility of Proxy OH as a process-based approach for evaluating inter-model differences in remote marine tropospheric OH.

Colleen B. Baublitz↗