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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Warming Pattern over the Northern Hemisphere Midlatitudes in Boreal Summer 1979–2020

Abstract Significant surface air temperature warming during summer 1979–2020 is not uniformly distributed in the northern midlatitudes over land but rather is confined to several longitudinal sectors including Europe, central Siberia and Mongolia, and both coasts of North America. These hot spots are accompanied by a chain of high pressure ridges from an anomalous, circumglobal Rossby wave train in the upper troposphere. From reanalysis data and several baseline experiments from phase 6 of the Coupled Model Intercomparison Project (CMIP6), we find that the circulation trend pattern is associated with fluctuations of the Atlantic multidecadal variability (AMV) and the interdecadal Pacific oscillation. The phase shift of AMV in the 1990s is particularly noteworthy for accelerating warming averaged over the northern midlatitude land. The amplitude of the observed trend in both surface air temperature and the upper-level geopotential height generally falls beyond the range of multidecadal trends simulated by the CMIP6 preindustrial control runs, supporting the likelihood that anthropogenic forcing played a critical role in the observed trend. On the other hand, the fidelity of the simulated low-frequency modes of variability and their teleconnections, especially on multidecadal time scales, is difficult to assess because of the relatively short observational records. Our mechanistic modeling results indicate that synoptic eddy–mean flow interaction is a key to the formation of the anomalous wave train but how the multidecadal modes can modulate the synoptic eddies through atmosphere–ocean and atmosphere–land interactions remains poorly understood. This gap in our knowledge makes it challenging to quantify the roles of the low-frequency modes and external forcings in causing the observed multidecadal trends.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production

Solar thermochemical hydrogen (STCH) production is a promising method to generate carbon neutral fuels by splitting water utilizing metal oxide materials and concentrated solar energy. The discovery of materials with enhanced water-splitting performance is critical for STCH to play a major role in the emerging renewable energy portfolio. While perovskite materials have been the focus of many recent efforts, materials screening can be time consuming due to the myriad chemical compositions possible. This can be greatly accelerated through computationally screening materials parameters including oxygen vacancy formation energy, phase stability, and electron effective mass. In this work, the perovskite Gd 0.5 La 0.5 Co 0.5 Fe 0.5 O 3 (GLCF), was computationally determined to be a potential water splitter, and its activity was experimentally demonstrated. During water splitting tests with a thermal reduction temperature of 1,350°C, hydrogen yields of 101 μmol/g and 141 μmol/g were obtained at re-oxidation temperatures of 850 and 1,000°C, respectively, with increasing production observed during subsequent cycles. This is a significant improvement from similar compounds studied before (La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 and LaFe 0.75 Co 0.25 O 3 ) that suffer from performance degradation with subsequent cycles. Confirmed with high temperature x-ray diffraction (HT-XRD) patterns under inert and oxidizing atmosphere, the GLCF mainly maintained its phase while some decomposition to Gd 2-x La x O 3 was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

IPN Absorption Coefficients

The dataset contains aerosol light absorption and scattering coefficients measured by three single-wavelength Integrated Photoacoustic Nephelometers (IPN). The absorption coefficients were measured at 405, 721, and 1047 nm, while the scattering coefficients were measured at 405 and 721 nm. The single scattering albedo (SSA) at 405 and 721 nm were also calculated from the IPN measurements. The three IPNs shared a common inlet without impactor/cyclone in July; in August, a PM2.5 cyclone inlet was installed to reduce measurement noise and improve data quality. The 721-nm IPN experienced laser shutdown issues, causing missing of a large fraction of the 721-nm measurements, especially in July. As described before, the 721-nm laser issue was less frequent in August after the cyclone installation, improving the data completeness and quality. The IPN raw data were noisy, making identifying patterns and trends difficult; therefore, the hourly average data are recommended over the raw data. The hourly average data were cross-checked with the filter-based TAP and PSAP measurements, which showed that their patterns, trends, and peaks matched. However, due to the differences in working mechanisms and principles of the filter-based and photoacoustic particle-phase instruments, the IPN measurements are lower than the filter-based measurements despite that they have consistent patterns, trends, and peaks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Single-frame far-field diffractive imaging with randomized illumination

We introduce a single-frame diffractive imaging method called randomized probe imaging (RPI). In RPI, a sample is illuminated by a structured probe field containing speckles smaller than the sample’s typical feature size. Quantitative amplitude and phase images are then reconstructed from the resulting far-field diffraction pattern. The experimental geometry of RPI is straightforward to implement, requires no near-field optics, and is applicable to extended samples. When the resulting data are analyzed with a complimentary algorithm, reliable reconstructions which are robust to missing data are achieved. To realize these benefits, a resolution limit associated with the numerical aperture of the probe-forming optics is imposed. RPI therefore offers an attractive modality for quantitative X-ray phase imaging when temporal resolution and reliability are critical but spatial resolution in the tens of nanometers is sufficient. We discuss the method, introduce a reconstruction algorithm, and present two proof-of-concept experiments: one using visible light, and one using soft X-rays.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Frustrated magnetic cycloidal structure and emergent Potts nematicity in CaMn 2 P 2

We report neutron-diffraction results on single-crystal CaMn 2 P 2 containing corrugated Mn honeycomb layers, and we determine its ground-state magnetic structure. The diffraction patterns consist of prominent (1/6,1/6, L ) reciprocal-lattice unit (r.l.u.; L = integer) magnetic Bragg reflections, whose temperature-dependent intensities are consistent with a first-order antiferromagnetic phase transition at the Néel temperature T N = 70 (1) K. Our analysis of the diffraction patterns reveals an in-plane 6 × 6 magnetic unit cell with ordered spins that in the principal-axis directions rotate by 60°steps between nearest neighbors on each sublattice that forms the honeycomb structure, consistent with the P A c magnetic space group. We find that a few other magnetic subgroup symmetries (P A 2 /c, P C 2/m, P S 1, P C 2, P C m, P S 1) of the paramagnetic $P\bar{3}m11'$ crystal symmetry are consistent with the observed diffraction pattern. We relate our findings to frustrated J 1 -J 2 -J 3 Heisenberg honeycomb antiferromagnets with single-ion anisotropy and the emergence of Potts nematicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

ESCARGOT: Mapping Vertical Phase Spiral Characteristics Throughout the Real and Simulated Milky Way

Abstract The recent discovery of a spiral pattern in the vertical kinematic structure in the solar neighborhood provides a prime opportunity to study nonequilibrium dynamics in the Milky Way from local stellar kinematics. Furthermore, results from simulations indicate that even in a limited volume, differences in stellar orbital histories allow us to trace variations in the initial perturbation across large regions of the disk. We present ESCARGOT , a novel algorithm for studying these variations in both simulated and observed data sets. ESCARGOT automatically extracts key quantities from the structure of a given phase spiral, including the time since perturbation and the perturbation mode. We test ESCARGOT on simulated data and show that it is capable of accurately recovering information about the time since the perturbation occurred as well as subtle differences in phase spiral morphology due to stellar locations in the disk at the time of perturbation. We apply ESCARGOT to kinematic data from data release 3 of the Gaia mission in bins of guiding radius. We show that similar structural differences in morphology occur in the Gaia phase spirals as a function of stellar orbital history. These results indicate that the phase spirals are the product of a complex dynamical response in the disk with large-scale coupling between different regions of phase space.

Darragh-Ford, Elise (ORCID:0000000288005652)↗
DOE OSTI2022

A fourth-order phase-field fracture model: Formulation and numerical solution using a continuous/discontinuous Galerkin method

Modeling crack initiation and propagation in brittle materials is of great importance to be able to predict sudden loss of load-carrying capacity and prevent catastrophic failure under severe dynamic loading conditions. Second-order phase-field fracture models have gained wide adoption given their ability to capture the formation of complex fracture patterns, e.g. via crack merging and branching, and their suitability for implementation within the context of the conventional finite element method. Higher-order phase-field models have also been proposed to increase the regularity of the exact solution and thus increase the spatial convergence rate of its numerical approximation. However, they require special numerical techniques to enforce the necessary continuity of the phase field solution. In this paper, we derive a fourth-order phase-field model of fracture in two independent ways; namely, from Hamilton’s principle and from a higher-order micromechanics-based approach. The latter approach is novel, and provides a physical interpretation of the higher-order terms in the model. In addition, we propose a continuous/discontinuous Galerkin (C/DG) method for use in computing the approximate phase-field solution. This method employs Lagrange polynomial shape functions to guarantee -continuity of the solution at inter-element boundaries, and enforces the required regularity with the aid of additional variational and interior penalty terms in the weak form. Finally, the phase-field equation is coupled with the momentum balance equation to model dynamic fracture problems in hyper-elastic materials. Two benchmark problems are presented to compare the numerical behavior of the C/DG method with mixed finite element methods.

42 ENGINEERING↗
DOE OSTI2025

3D pattern formation of a protein–membrane suspension

Many essential cellular processes, including cell division and the establishment of cell polarity during embryogenesis, are regulated by pattern-forming proteins. These proteins often need to bind to a substrate, such as the cell membrane, onto which they interact and form two-dimensional (2D) patterns. It is unclear how the membrane’s continuity and dimensionality impact pattern formation. Here, we address this gap using the MinDE system, a prototypical example of pattern-forming membrane proteins. We show that when the lipid substrate is fragmented into submicrometer-sized diffusive liposomes, adenosine triphosphate-driven protein–protein interactions generate three-dimensional (3D) spatially extended patterns, despite the complete loss of membrane continuity. Remarkably, these 3D patterns emerge at scales four orders of magnitude larger than the individual liposomes. By systematically varying protein concentration, liposome size, and density, we observed and characterized a variety of 3D dynamical patterns not seen on continuous 2D membranes, including traveling waves, dynamical spirals, and a coexistence phase. Simulations and linear stability analysis of a coarse-grained model revealed that the physical properties of the dispersed membrane effectively rescale both the protein–membrane binding rates and diffusion, two key parameters governing pattern formation and wavelength selection. These findings highlight the robustness of Min’s pattern-forming ability, suggesting that protein–membrane suspensions could serve as an adaptable template for studying out-of-equilibrium self-organization in 3D, beyond in vivo contexts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing chemical bioproduction with rational control of bacterial post-translational modifications

Efficient conversion of inexpensive feedstocks to valuable chemicals by microbes is critical for a robust bioeconomy, but the ability to rationally design bacteria is hampered by insufficient knowledge of how post translational modifications (PTMs) control bacterial protein function and thus bioproduction phenotypes. Our study will focus on the lysine acetylation, a ubiquitous bacterial PTM that can affect the function of enzymes in central metabolism that are often critical for bioproduction processes, disrupt transcriptional regulation, and reduce translation. However, most lysine acetylation data is observational, which means that we do not know when, how, and what specific acetylated residues affect protein function and bacterial physiology. For our model host, we will use a Pseudomonas putida strain that we previously engineered to convert lignocellulosic feedstocks into chemicals such as itaconic acid (ITA). With this strain, we use a dynamic two-stage bioproduction process in which ITA is produced during a non-growth associated production phase. Production is highest during growth stages when lysine acetylation is low in other organisms (early stationary phase) and stalls in conditions where acetylation is highest (late stationary phase). The switch from high to stalled ITA production is also correlated with an unexpected increase in acetate levels – the precursor to non-enzymatic lysine acetylation. As such, we predict that lysine acetylation plays a substantial role in regulating the metabolic pathways required for ITA production. We will develop a generalizable approach that combines high-throughput genetic screens and cutting-edge genome engineering with state-of-the-art proteomics, metabolomics, and genetic code expansion methods to identify and modulate lysine acetylation patterns in bacteria. Ultimately, these strategies aim to manipulate protein expression and acetylation patterns to enhance bioproduction phenotypes (e.g., sustained ITA production in late stationary phase).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Latent diffusion can map beam loss to two-dimensional phase-space projections

Beam loss monitors (BLMs) and beam current monitors (BCMs) are ubiquitous at particle accelerators around the world. These simple devices provide noninvasive high-level beam measurements but give no insight into the detailed 6D (𝑥,𝑦,𝑧,𝑝 𝑥 ,𝑝 𝑦 ,𝑝 𝑧 ) beam phase-space distributions or dynamics. We show that generative conditional latent diffusion models can learn intricate patterns to solve the extreme inverse problem of mapping waveforms of tens of BLMs or BCMs along an accelerator to detailed 2D projections of a charged particle beam’s 6D phase-space density. This transformational method can be used at any particle accelerator to transform simple noninvasive devices into detailed beam phase-space diagnostics. We demonstrate this concept via multiparticle simulations of the high-intensity beam in the kilometer-long Los Alamos Neutron Science Center linear proton accelerator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Soft crystal martensites: An in situ resonant soft x-ray scattering study of a liquid crystal martensitic transformation

Liquid crystal blue phases (BPs) are three-dimensional soft crystals with unit cell sizes orders of magnitude larger than those of classic, atomic crystals. The directed self-assembly of BPs on chemically patterned surfaces uniquely enables detailed in situ resonant soft x-ray scattering measurements of martensitic phase transformations in these systems. The formation of twin lamellae is explicitly identified during the BPII-to-BPI transformation, further corroborating the martensitic nature of this transformation and broadening the analogy between soft and atomic crystal diffusionless phase transformations to include their strain-release mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantitative measurements of density in shock-compressed silver up to 330 GPa using x-ray diffraction

This work presents a structural study of shock-compressed states in Ag to 331 GPa, accessed via laser shock compression. Structures of the resulting crystalline phases and the average atomic distribution of the liquid state are determined using in situ x-ray diffraction. We employ structure factor analysis, adapted for a non-monochromatic x-ray source, to determine the density of the liquid phase from analysis of x-ray diffraction data for the first time in shock compressed Ag. We also present a detailed analysis of the crystalline phases, which shows good agreement with the phase boundaries reported in previous experimental and theoretical works. We utilize the whole powder pattern fitting approach implemented in the MAUD package to constrain stacking faults in the face centered cubic structure. We observe the ambient fcc structure up to a stress of 146 GPa before a transition to a body-centered cubic structure and liquid phase at 179 GPa, with full melting above 212 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phase diagram of a bilayer superconductor under an in-plane magnetic field

We study a double layer superconductor in the presence of a parallel magnetic field Bby obtaining self-consistent solutions of the Bogoliubov-de Gennes equations, and also using the Pakrovsky- Talapov model for the free energy expressed in terms of the relative phase, namely the difference in the phases of the superconducting order parameters in the two layers. We find that with increasing B, a continuous transition occurs from the Bardeen-Cooper-Schrieffer (BCS) state, where the relative phase is constant, into a state which contains stripes of the BCS state separated by localized vortices in the relative phase. This state is predicted to manifest through oscillations in the amplitude of the superconducting gap and an alternating pattern of supercurrents. With increasing B, the BCS stripe state continuously evolves into the Fulde-Ferrell-Larkin-Ovchinnikov state with linearly varying relative phase and a constant gap amplitude. Furthermore, these predictions apply to superconductivity in bilayer transition-metal-dichalcogenide systems with Ising spin-orbit coupling, and ought to be testable in a recently studied experimental system.

2-dimensional systems↗
DOE OSTI2022

Phase evolution of U-Zr system in a thermal cycling neutron diffraction experiment: as-cast U-35Zr and U-50Zr

Here, phase evolution of as-cast U-35 wt% Zr and U-50 wt% Zr alloys during thermal cycling (303–1073 K) was investigated using in-situ neutron diffraction. Analysis was performed using Rietveld crystal and microstructure refinements from time-of-flight neutron diffraction data, with a focus on evolution of lattice parameter, atom ordering, unit cell volume, and weight fractions during the thermal cycling. Disordered δ-UZr 2 and residual γ-(U,Zr) phase are retained in the field of δ of the U-Zr equilibrium phase diagram for the U-50Zr sample, and in the field between δ and α-U for the U-35Zr sample. The α phase that is present in the reported phase diagrams of U-Zr was not observed in the diffraction patterns. The evolutions of lattice parameter and unit cell volume of δ and γ are affected by both thermal expansion and chemistry.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

The role of substrate on stabilizing new phases of two-dimensional tin

In this work, we investigate the role of substrates in determining the morphologies and electronic structures of two-dimensional (2D) Sn. Here, we use Ir(111) and 2D hexagonal boron nitride (h-BN) predeposited on Ir(111) as substrates. The latter contains Moiré patterns with varying binding strength between h-BN and metal. Using scanning tunneling microscopy and first-principles calculations, we reveal the distinct morphologies of 2D Sn on different substrates. Of particular interest, we discover a new √7 × √7 Sn phase, originating from the local charge transfer with metal beneath the “decoupling” h-BN monolayer at the strongly interacting Moiré region. To the best of our knowledge, this work demonstrates, for the first time via combined experimental and theoretical approach, that new 2D Sn phases can be achieved using Moiré patterns on h-BN/metal. This finding should be instrumental in the development of 2D-based topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantification of High-Temperature Transition Al2O3 and Their Phase Transformations

High temperature exposure of ?-Al2O3 can lead to a series of polymorphic transformations, including the formation of ?-Al2O3 and ?-Al2O3. Quantification of the microstructure in the ?/?-Al2O3 formation range represents a formidable challenge as both phases accommodate a high degree of structural disorder. In this work, we explore the use of XRD recursive stacking formalism for quantification of high temperature transition aluminas. We formulate the recursive stacking methodology for modelling of disorder in ?-Al2O3 and twinning in ?-Al2O3 and show that explicitly accounting for the disorder is necessary to reliably model the XRD patterns of high temperature transition alumina. In the second part, we use the recursive stacking approach to study phase transformation during high temperature (1050 ºC) treatment. We show that the two different intergrowth modes of ?-Al2O3 have different transformation characteristics, and that a significant portion of ?-Al2O3 is stabilized with ?-Al2O3 even after prolonged high-temperature exposures. In discussions, we outline the limitation of the current XRD approach and discuss a possible multimodal XRD and NMR approach which can improve analysis of complex transition aluminas. This work was performed in the Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOEs Office of Biological and Environmental Research and located at PNNL. The work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

Kovarik, Libor↗
DOE OSTI2023

Convection-Induced Compositional Patterning at Grain Boundaries in Irradiated Alloys

We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. Here, the effects of grain size and misorientation of symmetric-tilt GBs are quantified using phase field modeling. A novel regime is identified where, at long times, GBs are decorated by precipitate patterns that resist coarsening. Maps of the chemical Péclet number indicate that arrested coarsening takes place when solute advection dominates over thermal diffusion right up to the precipitate/matrix interface, preventing interfacial local equilibrium and overriding capillary effects. This contrasts with liquid-solid mixtures where convection always accelerates coarsening.

36 MATERIALS SCIENCE↗