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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High pressure–derived nonsymmetrical [Cu 2 O] 2+ core for room-temperature methane hydroxylation

Nonsymmetrical oxygen-bridged binuclear copper centers have been proposed and modeled as intermediates and transition states in several C–H oxidation pathways, leading to the postulation that structural dissymmetry enhances the reactivity of the bridging oxygen. However, experimentally characterizing the structure and reactivity of these transient species is remarkably challenging. Here, we report the high-pressure synthesis of a metastable nonsymmetrical dicopper-μ-oxo compound with exceptional reactivity toward the mono-oxygenation of aliphatic C–H bonds. The nonequivalent coordination environment of copper stabilizes localized mixed valency and greatly enhances the hydrogen atom abstraction activity of the bridging oxygen, enabling room-temperature hydroxylation of methane under pressure. These findings highlight the role of dissymmetry in the reactivity of binuclear copper centers and demonstrate precise control of molecular structures by mechanical means.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Proton internal pressure from deeply virtual Compton scattering on collider kinematics

Abstract The unique experimental connection to the QCD energy–momentum tensor offered by generalised parton distributions has been strongly highlighted in the past few years with attempts to extract the pressure and shear forces distributions within the nucleon. If, in principle, this can be performed in a model independent way from experimental data, in practice, the current limited precision and kinematic coverage make such an extraction very challenging. Moreover, the limitation to a leading-order description in the strong coupling of the data has provided only an indirect and weakly sensitive access to gluon degrees of freedom, solely through their mixing to quarks via evolution. In this paper we address this issue by providing a next-to-leading order formalism allowing a reanalysis of global fits with genuine gluonic degrees of freedom. In addition, we provide an estimate of the reduction in uncertainty that could stem from the extended kinematic range relevant for the future Electron Ion Collider. Finally, we stress the connection between the analysis of the dispersion relation in terms of generalised parton distributions and the deconvolution problem.

Dutrieux, H. (ORCID:0000000183344885)↗
DOE OSTI2018

Material Design Strategies to Achieve Simultaneous High Power and High Energy Density

ABSTRACT Emerging applications require batteries to have both high energy and high power which are not necessarily compatible. The typical inverse relationship between power and energy in batteries is often due to the slow ion diffusion in electrode materials. While the optimization of current battery technology may be sufficient to fully address this issue, we present here that novel chemistry-focused strategies based on new fundamental understanding of materials may be applied to lead to the development of a new generation of batteries that store energy sufficiently and deliver it rapidly.

energy storage (including batteries and capacitors↗
DOE OSTI2018

Pattern formation during electrochemical and liquid metal dealloying

Dealloying has evolved from a problematic corrosion process to a versatile tool for scalable fabrication of nanostructured metals. While the original, and majority of, work in the area has focused on electrochemical dealloying, a powerful variation of dealloying—liquid metal dealloying—has recently gained popularity. This process relies on a melt to carry out selective dissolution, replacing the traditional electrolyte solution. While electrolytes and molten metals are both suitable dealloying media, they can lead to very different morphologies. In this article, we compare and contrast what is known about the microscale physics and chemistry controlling microstructural evolution in electrochemical and liquid metal dealloying. Here, we conclude that the core phenomenology of porosity evolution—a competition between dissolution and interface diffusion—is similar in both dealloying processes, but that the relative magnitudes of these two processes control interfacial pattern formation.

McCue, Ian↗
DOE OSTI2021

Diagnostic assessment of reservoir response to fracturing: a case study from Hydraulic Fracturing Test Site (HFTS) in Midland Basin

Abstract This paper outlines a data collection and diagnostics case study involving multiple horizontal shale wells. We look at well production profiles using rate transient analysis, differences in near wellbore complexity, geologic variations within the area of interest, as well as compositional differences in the rocks based on cores obtained from within the stimulated reservoir. The Hydraulic Fracturing Test Site is a multi-well experiment involving stimulation of unconventional shale wells in the southeastern Midland portion of the Permian Basin. The targeted formations include both the upper as well as the middle Wolfcamp formations, also referred alternatively as Wolfcamp A and Wolfcamp B. Data integration and analysis shared in this paper help us understand the various geologic controls impacting well productivity, particularly the wide variance observed between the Wolfcamp A and Wolfcamp B formations. Rate transient analysis indicates similar system permeabilities for stimulated wells. However, we observe higher effective fracture half-lengths for upper Wolfcamp wells. Using observations from 3D seismic interpretations (such as pad scale faults) as well as petrophysical and image log data, we highlight the substantial differences in stimulation as we move along the well laterals from the heel toward the toe sections. These differences are further reconciled with observations from zones with high data density at the core locations through stimulated rock, as well as independent data such as microseismic emissions. At the test site, Wolfcamp A was found to be relatively quartz rich with significant heterogeneity whereas Wolfcamp B is richer in clay and organic content. This impacts the geomechanical characteristics of the rock mass with much higher natural fracture density in the shallower interval. Thus, the fracture growth is more uniform in the deeper interval and more heterogeneous with branching likely in upper interval. Increased complexity also leads to consistently better productivity from the wells in the shallower interval as demonstrated from RTA results. This case study is unique because it provides valuable insights from actual sampling of the stimulated zones in hydraulically fractured wells and helps understand impact of various factors that contribute toward variability in well production. The findings from this study provides insights into need for optimization of completion designs in the various Wolfcamp landing zones, such as optimization of cluster or fracture spacing in various Wolfcamp intervals. In addition, it provides a useful template for data collection and research direction in future field test sites of similar nature in unconventional reservoirs.

Energy & Fuels↗
DOE OSTI2018

Dynamic shear localization of a titanium alloy under high-rate tension characterized by x-ray digital image correlation

Highlights: • First systematic error analyses for XDIC • First XDIC study of Ti-6Al-4V under dynamic tension • Deformation mode transition induces dynamic ductility decrease. • Dynamic shear localization due to rate-dependent microvoid coalescence process. - Abstract: Dynamic and quasi-static tension experiments are conducted on Ti-6Al-4V alloys, with in situ, synchrotron-based, high-speed, x-ray phase contrast imaging implemented to characterize the dynamic deformation and fracture process of Ti alloys at the Advanced Photon Source. X-ray digital imaging correlation (XDIC) is applied for strain field mapping. The size distribution of x-ray speckles are quantified via a morphological analysis, with a mean of ∼20 μm. Systematic error analyses of displacement and strain field measurements are firstly conducted for XDIC, and demonstrate that the displacement and strain errors can be controlled below 0.01 pixel and 0.1%, respectively. Mesoscale strain characteristics measured via XDIC are consistent with and reveal mechanisms for the bulk-scale stress–strain responses. Under dynamic tension, a sharp transition to strain softening occurs when the bulk strain exceeds about 0.04, which leads to a lower dynamic fracture strain (0.08) than the quasi-static one (0.1). The corresponding strain filed mapping demonstrates that shear deformation localizations grow and coalesce rapidly into a narrow shear deformation band under dynamic loading, while tensile deformation and necking progresses gradually under quasi-static loading. Scanning electron microscopy shows that void nucleation occurs mainly at the interface of α and β phases for both quasi-static and dynamic tension. However, microvoids coalesce preferentially along colony boundaries or the boundary α phase under quasi-static tension, but along the maximum shear stress direction (across colonies) under dynamic tension. Fractography of recovered samples also shows consistent features.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Elusive Terminal Copper Arylnitrene Intermediates

Abstract We report herein three new modes of reactivity between arylazides N 3 Ar with a bulky copper(I) β‐diketiminate. Addition of N 3 Ar X3 (Ar X3 =2,4,6‐X 3 C 6 H 2 ; X=Cl or Me) to [ i Pr 2 NN]Cu(NCMe) results in triazenido complexes from azide attack on the β‐diketiminato backbone. Reaction of [ i Pr 2 NN]Cu(NCMe) with bulkier azides N 3 Ar leads to terminal nitrenes [ i Pr 2 NN]Cu]=NAr that dimerize via formation of a C−C bond at the arylnitrene p ‐position to give the dicopper(II) diketimide 4 (Ar=2,6‐ i Pr 2 C 6 H 3 ) or undergo nitrile insertion to give diazametallocyclobutene 8 (Ar=4‐Ph‐2,6‐iPr 2 C 6 H 2 ). Importantly, reactivity studies reveal both 4 and 8 to be “masked” forms of the terminal nitrenes [ i Pr 2 NN]Cu=NAr that undergo nitrene group transfer to PMe 3 , t BuNC, and even into a benzylic sp 3 C−H bond of ethylbenzene.

Bakhoda, Abolghasem (Gus)↗
DOE OSTI2022

Multistage mixed precision iterative refinement

Abstract Low precision arithmetic, in particular half precision (16‐bit) floating point arithmetic, is now available in commercial hardware. Using lower precision can offer significant savings in computation and communication costs with proportional savings in energy. Motivated by this, there has been a renewed interest in mixed precision iterative refinement schemes for solving linear systems , and new variants of GMRES‐based iterative refinement have been developed. Each particular variant with a given combination of precisions leads to different condition number‐based constraints for convergence of the backward and forward errors, and each has different performance costs. The constraints for convergence given in the literature are, as an artifact of the analyses, often overly strict in practice, and thus could lead a user to select a more expensive variant when a less expensive one would have sufficed. In this work, we develop a multistage mixed precision iterative refinement solver which aims to combine existing mixed precision approaches to balance performance and accuracy and improve usability. For a user‐specified initial combination of precisions, the algorithm begins with the least expensive approach and convergence is monitored via inexpensive computations with quantities produced during the iteration. If slow convergence or divergence is detected using particular stopping criteria, the algorithm switches to use a more expensive, but more reliable variant. A novel aspect of our approach is that, unlike existing implementations, our algorithm first attempts to use “stronger” GMRES‐based solvers for the solution update before resorting to increasing the precision(s). In some scenarios, this can avoid the need to refactorize the matrix in higher precision. We perform extensive numerical experiments on a variety of random dense problems and problems from real applications which confirm the benefits of the multistage approach.

Oktay, Eda↗
DOE OSTI2018

Study of the structural and magnetic phase-transitions and multiferroic properties in BiFeO3-Ba0.95Ca0.05TiO3 solid solutions

Highlights: • The detailed structural analysis has been done for (1-x) BiFeO{sub 3}-xBa{sub 0.95}Ca{sub 0.05}TiO{sub 3} (0.1 ≤ x ≤ 0.9). • The detailed magnetic behavior has been studied for (1-x) BiFeO{sub 3}-xBa{sub 0.95}Ca{sub 0.05}TiO{sub 3} (0.1 ≤ x ≤ 0.9). • The dielectric constant (ε') and the dielectric loss (ε'') versus frequency curves have been fitted by using Cole-Cole dispersion formula and non-Debye relaxation behavior has been found. • The weak magnetodielectric response (MD) has been found. • The non saturating P-E loops have been found for 0.7 ≤ x ≤ 0.9 samples. - Abstract: We synthesized (1-x) BiFeO{sub 3}-x Ba{sub 0.95}Ca{sub 0.05}TiO{sub 3} solid solutions for 0.1 ≤ x ≤ 0.9, using a solid-state-reaction. The XRD analysis reveals that a composition-driven rhombohedral-to-cubic and a cubic-to-tetragonal phase-transition occur at x ≈ 0.4 and x ≈ 0.7, respectively. The experiments show that BaCaTiO{sub 3}-substitution suppresses the spiral spin-structure, which leads to net magnetization. The samples have been found to exhibit magnetic order for 0.1 ≤ x ≤ 0.7 and paramagnetic behavior for x ≥ 0.8. The electrical conductivity increases with increasing frequency of the applied electric field. The dielectric measurements suggest a non-Debye type relaxation. The samples show magneto-dielectric response (MD) upto x = 0.5, with the highest MD of 11.61% at 10 kHz for x = 0.3. The maximum attainable remanent polarization (P{sub r}) ∼ 5.24 μC/cm{sup 2} was observed for x = 0.7.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Decoherence factor as a convolution: an interplay between a Gaussian and an exponential coherence loss

Abstract We identify and investigate the origin and nature of the transition between Gaussian and exponential forms of decoherence: the decoherence factor (that controls the time dependence of the off-diagonal terms of the density matrix expressed in the pointer basis representation) is the convolution of the Fourier transforms of the spectral density and of the overlap (between the eigenstates the environment with and without couplings to the system). Spectral density alone tends to lead to the (approximately) Gaussian decay of coherence while the overlap alone results in a (largely) exponential decay. We show that these two contributions combine as a convolution, their relative importance controlled by the strength of the system-environment coupling. The resulting decoherence factor in the strong and weak coupling limits leads to predominantly Gaussian or exponential decay, respectively, as is demonstrated with two paradigmatic examples of decoherence—a spin-bath model and the quantum Brownian motion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

2D-FFTLog: efficient computation of real-space covariance matrices for galaxy clustering and weak lensing

ABSTRACT Accurate covariance matrices for two-point functions are critical for inferring cosmological parameters in likelihood analyses of large-scale structure surveys. Among various approaches to obtaining the covariance, analytic computation is much faster and less noisy than estimation from data or simulations. However, the transform of covariances from Fourier space to real space involves integrals with two Bessel integrals, which are numerically slow and easily affected by numerical uncertainties. Inaccurate covariances may lead to significant errors in the inference of the cosmological parameters. In this paper, we introduce a 2D-FFTLog algorithm for efficient, accurate, and numerically stable computation of non-Gaussian real-space covariances for both 3D and projected statistics. The 2D-FFTLog algorithm is easily extended to perform real-space bin-averaging. We apply the algorithm to the covariances for galaxy clustering and weak lensing for a Dark Energy Survey Year 3-like and a Rubin Observatory’s Legacy Survey of Space and Time Year 1-like survey, and demonstrate that for both surveys, our algorithm can produce numerically stable angular bin-averaged covariances with the flat sky approximation, which are sufficiently accurate for inferring cosmological parameters. The code CosmoCov for computing the real-space covariances with or without the flat-sky approximation is released along with this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The dissolution of simulant vitrified intermediate level nuclear waste in young cement water

Abstract It is pertinent to the safety case for geological disposal in the UK that the behaviour of vitrified wastes in proximity to cementitious materials is understood. In this study, vitrified simulant intermediate level nuclear waste (ILW) was subject to dissolution in a synthetic cement water solution to simulate disposal conditions. Results show that the presence of alkali / alkaline earth elements in the cementitious solution can be favourable, at least in the short-term, leading to lower dissolution rates associated with incorporation of these elements into the altered layer of the glass.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Room-temperature solid state synthesis of ZnO/Bi{sub 2}O{sub 3} heterojunction and their solar light photocatalytic performance

Highlights: • ZnO/Bi{sub 2}O{sub 3} hierarchical nanostructures were synthesized via a solid-state reaction. • The amount of Bi{sub 2}O{sub 3} plays an important role in controlling the morphology. • The amount of Bi{sub 2}O{sub 3} plays an important role in controlling the photocatalysis. - Abstract: ZnO/Bi{sub 2}O{sub 3} heterojunction was prepared by solid state reaction method at room temperature. The as-prepared nanostructures were characterized as the assembled nanosheets of ZnO on which Bi{sub 2}O{sub 3} nanoparticles were well dispersed. Further studies revealed that the morphology and photocatalytic property could be regulated by tuning the amount of Bi{sub 2}O{sub 3}. The introduction of Bi{sub 2}O{sub 3} can lead to the enhancement of solar light absorption, and the 5% ZnO/Bi{sub 2}O{sub 3} samples exhibited the best photocatalytic activity under the solar light irradiation. The excellent photocatalytic performances could be ascribed to the synergistic effects of the hierarchical nanostructures and the effective separation of photogenerated carriers. Moreover, the hydroxyl radicals (·OH) are found to be the main active species generated in the oxidation reaction of RhB over ZnO/Bi{sub 2}O{sub 3} photocatalyst. Therefore, our work demonstrated a facile way to prepare hierarchical nanostructures with excellent photocatalytic performance using solid state method at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A carotenoid-deficient mutant of the plant-associated microbe Pantoea sp. YR343 displays an altered membrane proteome

Abstract Membrane organization plays an important role in signaling, transport, and defense. In eukaryotes, the stability, organization, and function of membrane proteins are influenced by certain lipids and sterols, such as cholesterol. Bacteria lack cholesterol, but carotenoids and hopanoids are predicted to play a similar role in modulating membrane properties. We have previously shown that the loss of carotenoids in the plant-associated bacteria Pantoea sp. YR343 results in changes to membrane biophysical properties and leads to physiological changes, including increased sensitivity to reactive oxygen species, reduced indole-3-acetic acid secretion, reduced biofilm and pellicle formation, and reduced plant colonization. Here, using whole cell and membrane proteomics, we show that the deletion of carotenoid production in Pantoea sp. YR343 results in altered membrane protein distribution and abundance. Moreover, we observe significant differences in the protein composition of detergent-resistant membrane fractions from wildtype and mutant cells, consistent with the prediction that carotenoids play a role in organizing membrane microdomains. These data provide new insights into the function of carotenoids in bacterial membrane organization and identify cellular functions that are affected by the loss of carotenoids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Static response and Love numbers of Schwarzschild black holes

We derive the quadratic action for the physical degrees of freedom of massless spin-0, spin-1, and spin-2 perturbations on a Schwarzschild-(A)dS background in arbitrary dimensions. Here, we then use these results to compute the static response of asymptotically flat Schwarzschild black holes to external fields. Our analysis reproduces known facts about black hole Love numbers — in particular that they vanish for all types of perturbation in four spacetime dimensions — but also leads to new results. For instance, we find that neutral Schwarzschild black holes polarize in the presence of an electromagnetic background in any number of spacetime dimensions except four. Moreover, we calculate for the first time black hole Love numbers for vector-type gravitational perturbations in higher dimensions and find that they generically do not vanish. Along the way, we shed some light on an apparent discrepancy between previous results in the literature, and clarify some aspects of the matching between perturbative calculations of static response on a Schwarzschild background and the point-particle effective theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗