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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Urban morphology and urban water demand evolution in the Los Angeles region

Detailed description of the dataset sources used in this study, the experimental workflow, and plotting for the paper figures provided at the associated GitHub Meta Repo: https://github.com/IMMM-SFA/Ferencz_et_al_2024_ERL The future water demand projections from this study are hypothetical future water demands that reflect the population and urban land cover changes represented by the scenarios considered. The intent and emphasis of this work is investigating the interactions between population change, evolution of urban morphology, and water demand. These projections are not meant to be likely future demands for specific water providers or the LA region and should not be interpreted as such. The folders contain input and output data for each step of the "Recreate my Experiment" workflow described in the associated GitHub meta-repository as well as data used for plotting Figures for the paper that this dataset supports. Description of each folder's contents and use: Step_1a: All necessary inputs to the associated python script provided on the GitHub repo. Step_1b: All necessary inputs (downscaled population rasters) used by the associated python script provided on the GitHub repo. Original 1-km squared rasters that were downscaled also provided. Step_1c: Urban growth projection rasters corresponding to SSP3 and SSP5 population scenarios are provided in separate subfolders as well as the water provider boundaries used for analysis. Outputs of data processing also provided. Associated python script provided on GitHub. Step_1d: Description of Inputs used by the QGIS Model Builder GUI that automates geospatial processing and clipping the of the high resolution land cover data for each urban land class footprint within a defined polygon boundary. The Model Builder is provided on the GitHub repo and can be used by QGIS. The outputs of this step are in "Clipped Provider Hi Res Landcover". If the user wants to use The Model Builder for different regions of LA or two test our outputs, they will need to download the hi resolution landcover raster listed in the Readme and in Ref [2] of the GitHub Page. Step_1e: All necessary inputs to generate average monthly demand for each water provider. Associated python script on GitHub. Step 2: Output data about land cover metrics (areas and fractions) for each urban land class for each water provider. Associated python script on GitHub. Uses outputs from Step 1d "Clipped Provider Hi Res Landcover" Step 3: Inputs for and Outputs from the urban projection raster analysis Python script on GitHub. The outputs are rasters of urban pixels that were converted to a higher land class and the number of land class units that changed (Values of 1, 2, or 3). For example, a value of 2 could be LC 21 -> 23 or LC 22 -> 24. These maps are label "intensification." The other outputs are "urban growth" rasters showing the conversion of non urban to urban land, which are indicated by pixel values of 1. Step 4: Output projections of indoor and outdoor annual and monthly demands for each water provider. These are used for Figures 4 - 7 of the paper. Figures: This folder has data used for plotting Figures 1 through 5. Data for Figures 6 and 7 are sourced directly from folders associated with the Processing and Analysis Steps 1 - 4 and the plotting scripts for Figures 6 and 7 are commented with what folder paths are needed to generate the figures. The GitHub page provides descriptions of how each figure was made and the associated plotting scripts used.

Los Angeles↗
DOE OSTI2024

Urban morphology and urban water demand evolution in the Los Angeles region

Detailed description of the dataset sources used in this study, the experimental workflow, and plotting for the paper figures provided at the associated GitHub Meta Repo: https://github.com/IMMM-SFA/Ferencz_et_al_2024_ERL The future water demand projections from this study are hypothetical future water demands that reflect the population and urban land cover changes represented by the scenarios considered. The intent and emphasis of this work is investigating the interactions between population change, evolution of urban morphology, and water demand. These projections are not meant to be likely future demands for specific water providers or the LA region and should not be interpreted as such. The folders contain input and output data for each step of the "Recreate my Experiment" workflow described in the associated GitHub meta-repository as well as data used for plotting Figures for the paper that this dataset supports. Description of each folder's contents and use: Step_1a: Inputs to the associated python script provided on the GitHub repo. Step_1b: Inputs (downscaled population rasters) used by the associated python script provided on the GitHub repo. Original 1-km squared rasters that were downscaled also provided. Step_1c: Urban growth projection rasters corresponding to SSP3 and SSP5 population scenarios are provided in separate subfolders as well as the water provider boundaries used for analysis. Outputs of data processing also provided. Associated python script provided on GitHub. Step_1d: Description of Inputs used by the QGIS Model Builder GUI that automates geospatial processing and clipping the of the high-resolution 60 cm land cover data for each urban land class footprint within a defined polygon boundary. The Model Builder is provided on the GitHub repo and can be used by QGIS. The outputs of this step are in "Clipped Provider Hi Res Landcover". If the user wants to use The Model Builder for different regions of LA or to test our outputs, they will need to download the hi resolution landcover raster listed in the Readme and in Ref [2] of the GitHub Page. Step_1e: All necessary inputs to generate average monthly demand over the 2017-2021 period and the minimum and maximum demands over the 2014-2021 for each water provider. Associated python scripts are on GitHub. Step 2: Output data about land cover metrics (areas and fractions) for each urban land class for each water provider. Associated python script on GitHub. Uses outputs from Step 1d "Clipped Provider Hi Res Landcover" Step 3: Both the Inputs for and Outputs from the urban projection raster analysis Python script on GitHub. The inputs are urban land class rasters for specific SSP and zoning scenarios (low, medium, high) from Step 1c. The outputs are rasters of urban pixels that were converted to a higher land class and the number of land class units that changed (Values of 1, 2, or 3). For example, a value of 2 could be LC 21 -> 23 or LC 22 -> 24. These maps are label "intensification." The other outputs are "urban growth" rasters showing the conversion of non urban to urban land, which are indicated by pixel values of 1. These are used for the urban growth change maps in Figure 3. Step 4: Output projections of indoor and outdoor annual and monthly demands for each water provider for the average, minimum, and maximum monthly demand scenarios for each of the four urban growth scenarios (SSP3 med, SSP5 low, SSP5 med, and SSP5 high). The outputs also include metrics on each water provider used for the demand sensitivity analysis presented in Figure 8. Outputs from Step 4 are used for Figures 4 - 8 of the paper. Figures: This folder has data used for plotting Figures 1 through 5, and 8. Data for Figures 6 and 7 are sourced directly from folders associated with the Processing and Analysis Steps 1 - 4. The GitHub meta repository provides descriptions of how each figure was made and the associated plotting scripts used.

Los Angeles↗
DOE OSTI2023

Electronic heat generation in semiconductors: Non-equilibrium excitation and evolution of zone-edge phonons via electron–phonon scattering in photo-excited germanium

We investigate experimentally and using first-principles theory the generation of phonons and the relaxation of carriers on picosecond timescales across the Brillouin zone of photo-excited Ge by inter-valley electron–phonon scattering. The phonons generated are typical of those generated in semiconductor devices, contributing to the accumulation of heat within the material. We simulate the time-evolution of phonon populations, based on first-principles band structure and electron–phonon and phonon–phonon matrix elements, and compare them to data from time-resolved x-ray diffuse scattering experiments, performed at the Linac Coherent Light Source x-ray free-electron laser facility, following photo-excitation by a 50 fs near-infrared optical pulse. We show that the intensity of the non-thermal x-ray diffuse scattering signal, which is observed to grow substantially near the L-point of the Brillouin zone over 3–5 ps, is due to phonons generated by scattering of carriers between the Δ and L valleys. These phonons have low group velocities, resulting in a heat bottleneck. With the inclusion of phonon decay through 3-phonon processes, the simulations also account for other non-thermal features observed in the x-ray diffuse scattering intensity, which are due to anharmonic phonon–phonon scattering of the phonons initially generated by electron–phonon scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Measurement and modeling of magnetic configurations to mimic overload scenarios in the W7-X stellarator

Experiments were performed during the first divertor operational phase (OP1.2a) of the Wendelstein 7-X stellarator to verify predictions of potential overload conditions corresponding to certain high-power long-pulse OP2 scenarios. A potential solution to this overload is the installation of new divertor components called scraper elements, which are designed to intercept heat flux that would otherwise be incident on low-rated divertor edges. Heat flux measurements were obtained in a series of magnetic configurations designed to mimic the magnetic topology evolution caused by net toroidal current and beta, which is not directly accessible in OP1.2a. The experimental flux patterns are qualitatively reproduced in position and magnitude for by field line diffusion simulations using ad hoc cross-field diffusivities near the value used to design the scraper element. However, some important differences are observed, including a shift towards the pumping gap and low-rated components. Potential sources of discrepancy such as toroidal current evolution and error fields are discussed. In conclusion, a shift in the experimental heat flux pattern due to increasing toroidal current is observed in a 12 s discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Trends in the Catalytic Activity of Hydrogen Evolution during CO 2 Electroreduction on Transition Metals

During CO 2 electroreduction (CO 2 R), the hydrogen evolution reaction (HER) is a competing reaction. We present a combined experimental and theoretical investigation of the HER activity of transition metals under CO 2 R conditions. Experimental HER polarization curves were measured for six polycrystalline metal surfaces (Au, Ag, Cu, Ni, Pt, and Fe) in the presence of CO 2 gas. We found that the HER activity of the transition metals is significantly shifted, relative to the CO 2 -free case. Density functional theory (DFT) calculations suggest that this shift arises from adsorbate–adsorbate interactions between *CO and *H on intermediate and strong binding metals, which weakens the *H binding energy. Using a simple model for the effect of *CO on the *H binding energy, we construct an activity volcano for HER in the presence of CO 2 gas that is consistent with experimental trends. In conclusion, the significant changes in HER activity in the presence of CO 2 gas is an important consideration in catalyst design and could help develop catalysts that are more selective for CO 2 R than the HER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Triphasic 2D Materials by Vertically Stacking Laterally Heterostructured 2H-/1T'-MoS 2 on Graphene for Enhanced Photoresponse

Recently the applications of two-dimensional (2D) materials have been broadened by engineering their mechanical, electronic, and optical properties through either lateral or vertical hybridization. Along with this line, we report the successful design and fabrication of a novel triphasic 2D material by vertically stacking lateral 2H-/1T'-molybdenum disulfide (MoS 2 ) heterostructures on graphene with the assistance of supercritical carbon dioxide. This triphasic structure is experimentally shown to significantly enhance the photocurrent densities for hydrogen evolution reactions. First-principles theoretical analyses reveal that the improved photoresponse should be ascribed to the beneficial band alignments of the triphasic heterostructure. More specifically, electrons can efficiently hop to the 1T'-MoS 2 phase via the highly conductive graphene layer as a result of their strong vertical interfacial electronic coupling. Subsequently, the electrons acquired on the 1T'-MoS 2 phase are exploited to fill the photoholes on the photo-excited 2H-MoS 2 phase through the lateral heterojunction structure, thereby suppressing the recombination process of the photo-induced charge carriers on the 2H-MoS 2 phase. This novel triphasic concept promises to open a new avenue to widen the molecular design of 2D hybrid materials for photonics-based energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effect of Cr alloying on defect migration at Ni grain boundaries

Mass transport along grain boundaries in alloys depends not only on the atomic structure of the boundary, but also its chemical make-up. In this work, we use molecular dynamics to examine the effect of Cr alloying on interstitial and vacancy-mediated transport at a variety of grain boundaries in Ni. We find that, in general, Cr tends to reduce the rate of mass transport, an effect which is greatest for interstitials at pure tilt boundaries. However, there are special scenarios in which it can greatly enhance atomic mobility. Cr tends to migrate faster than Ni, though again this depends on the structure of the grain boundary. Further, grain boundary mobility, which is sometimes pronounced for pure Ni grain boundaries, is eliminated on the time scales of our simulations when Cr is present. We conclude that the enhanced transport and grain boundary mobility often seen in this system in experimental studies is the result of non-equilibrium effects and is not intrinsic to the alloyed grain boundary. These results provide new insight into the role of grain boundary alloying on transport that can help in the interpretation of experimental results and the development of predictive models of materials evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Process-Structure Linkages Using a Data Science Approach: Application to Simulated Additive Manufacturing Data

A novel data science workflow is developed and demonstrated to extract process-structure linkages (i.e., reduced-order model) for microstructure evolution problems when the final microstructure depends on (simulation or experimental) processing parameters. Our workflow consists of four main steps: data pre-processing, microstructure quantification, dimensionality reduction, and extraction/validation of process-structure linkages. These methods that can be employed within each step vary based on the type and amount of available data. In this paper, this data-driven workflow is applied to a set of synthetic additive manufacturing microstructures obtained using the Potts-kinetic Monte Carlo (kMC) approach. Additive manufacturing techniques inherently produce complex microstructures that can vary significantly with processing conditions. Using the developed workflow, a low-dimensional data-driven model was established to correlate process parameters with the predicted final microstructure. In addition, the modular workflows developed and presented in this work facilitate easy dissemination and curation by the broader community.

36 MATERIALS SCIENCE↗
DOE OSTI2027

A multi-region approach for the analysis of porous materials and gas-solid reactions using USAXS-SAXS-WAXS: application to CaO carbonation

The reaction rate of gas-solid non-catalytic reactions is typically investigated using reactant conversion data over time and ex-situ measurements of the porous solid reactant textural properties; these data enable the experimental estimation of the initial intrinsic reaction rate, whereas the evolution of the textural properties and the reaction rate over time are evaluated theoretically using reaction models. In this work, a different methodology is presented, based on: a) in-situ time-resolved USAXS-SAXS-WAXS measurements of the solid sample, and b) a multi-region modeling approach; this methodology allows for the estimation of the textural properties and the intrinsic reaction rate at any time during the reaction. Referring to a reaction in which a solid product is obtained from a solid reactant and a gaseous reactant, the porous particle is described as consisting of several distinct regions with different microstructural properties, and both a gas-solid reaction model and a SAXS model are derived and applied to the carbonation of porous CaO. The proposed reaction model highlights the role of the inaccessible reactant and accurately predicts the solid reactant conversion versus time profile. The SAXS model accurately predicts the measured linear trends of the Porod invariant and of the pre-factor of the power law scattering profile versus CaO mass fraction; in the absence of chemical reactions, the proposed equations extend classical SAXS theory to porous materials containing macropores and nonporous solid phases in addition to standard nanoscale inhomogeneous regions.

CO2 solid sorbents↗
DOE OSTI2022

A thermodynamically consistent finite strain phase field approach to ductile fracture considering multi-axial stress states

Phase field models for ductile fracture have gained significant attention in the last two decades due to their ability in implicitly tracking the nucleation and propagation of cracks. However, most crack phase field formulations for elastoplastic solids focus only on the effects of plastic deformation, and do not consider the different multi-axial stress states that may arise in practical designs. In this work, a thermodynamically consistent phase field approach coupled with finite strain plasticity, considering multi-axial stress states is presented. In order to account for the coupling between plasticity and stress states, the Stress-Weighted Ductile Fracture Model (SWDFM) is utilized. The SWDFM represents a criterion for predicting ductile crack initiation under both monotonic and cyclic loadings based on histories of an internal plastic variable, stress triaxiality, and the Lode angle parameter. The excellent performance of the SWDFM for predicting ductile crack initiation motivates for its incorporation into a phase field approach for predicting both crack initiation and propagation through degradation of the fracture toughness. Moreover, based on the second law of thermodynamics, exact requirements are imposed on the rate at which the fracture toughness can evolve. Here, a novel function for degrading the plastic yield surface during the evolution of damage is introduced. This function, in line with experimental observations, leads to an accumulation of plastic deformation in damaged regions of a solid, and avoids numerical instabilities arising from concentrations of large plastic deformations in severely damaged regions. For validating the proposed model, results of computational simulations are compared to data from selected tests considering different multi-axial stress states. Comparisons of the numerical results with data from laboratory experiments demonstrate the capabilities of the proposed framework.

42 ENGINEERING↗
DOE OSTI2021

Dimensionality effects on multicomponent ionic transport and surface complexation in porous media

Coulombic interactions between charged species in pore water and at surface/solution interfaces are of pivotal importance for multicomponent reactive transport in porous media. In this study, we investigate the impact of domain dimensionality on electrostatically coupled dispersion and surface-solution reactions during transport of acidic plumes and major ions in porous media. Column and quasi two-dimensional flow-through experiments were performed, with identical silica porous media and under the same advection-dominated conditions. Equal mass fluxes of different electrolyte solutions (i.e., HCl - pH ~ 2.8, NaBr - 100 mM, HCl - pH ~ 2.8 plus NaBr - 100 mM) were continuously injected in the 1-D and 2-D experiments and breakthrough curves of pH and major ions were measured at the outlet of the domains. The presence of pronounced ionic strength gradients in the transverse direction in the 2-D setup caused distinct retardation and transport behaviors of protons and major ions which were not observed in the one-dimensional column experiments. Furthermore, in the cases of salt electrolytes injection, considerably enhanced release of H + (>61%) from the quartz surface was observed in the multidimensional system compared to the one-dimensional setup. Reactive transport modeling was performed to reproduce the experimental outcomes and to analyse the coupling between transport processes, based on the Nernst-Planck formulation of diffusive/dispersive fluxes and on surface complexation reactions at the solid-solution interface. Electrostatic interactions between Na + , B – , and H + , and deprotonation of the quartz surface upon the formation of sodium outer-sphere complexes, are the primary controllers of the spatial and temporal features displayed by the pH and major ions measurements. The reactive transport simulations allowed us to interpret the experimental observations, to visualize the distribution and spatio-temporal evolution of dissolved and solid species, to identify a spatially heterogeneous zonation of Coulombic interactions with distinct behavior at the fringe and core of the injected plumes in the multidimensional setup, and to quantify the different components of the Nerst-Planck fluxes of the charged solutes. This study demonstrates that the domain dimensionality directly affects electrostatic interactions between charged aqueous species in the pore water and surface complexation reactions at the solid-solution interface. The non-trivial effects of dimensionality on multicomponent ionic transport result in a significantly different behavior in 1-D and 2-D systems.

58 GEOSCIENCES↗
DOE OSTI2019

An investigation of geometrically necessary dislocations and back stress in large grained tantalum via EBSD and CPFEM

This study explores the evolution of GNDs and their effects on back stress through experimental and computational methods. Four large-grained tantalum tensile specimens were strained in uniaxial tension, electron backscatter diffraction (EBSD) data were collected, and geometrically necessary dislocation (GND) maps of the four specimens in the unloaded state were produced. EBSD-based GND maps revealed several types of features with high GND content which caused back stress in the specimens. Correlations between five geometrically-based grain boundary (GB) transmission factors and the GB GND content were evaluated, and statistically significant correlations were found for transmission factors based on Livingston and Chalmer’s N factor, Werner and Prantl’s slip transfer number, and GB misorientation. The sign of individual components of the Nye tensor were used to visually and quantitatively identify clustering of GNDs of the same sign, thus giving additional evidence of increasing back stress due to deformation. Deformation of one of the specimens was simulated using multiple CPFEM based modeling approaches and predicted stress-strain responses are compared. The super dislocation model (SD model) — a crystal plasticity finite element method (CPFEM) which incorporates elastic dislocation interactions — was able to isolate impact of back stress on the overall flow stress. The SD model predicted correct stresses when compared with experimental data; however, when the elastic interactions in the SD model were turned off, stress predictions were 25% too low. Thus, demonstrating the importance of incorporating back stress into the model.

42 ENGINEERING↗
DOE OSTI2022

Magnetic ground states of honeycomb lattice Wigner crystals

Lattice Wigner crystal states stabilized by long-range Coulomb interactions have recently been realized in two-dimensional moiré materials. We employ large-scale unrestricted Hartree-Fock techniques to unveil the magnetic phase diagrams of honeycomb lattice Wigner crystals. For the three lattice filling factors with the largest charge gaps, $n=2/3,1/2,1/3$, the magnetic phase diagrams contain multiple phases, including ones with non-collinear and non-coplanar spin arrangements. We discuss magnetization evolution with external magnetic field, which has potential as an experimental signature of exotic spin states. Our theoretical results could potentially be validated in moiré materials formed from group VI transition metal dichalcogenide twisted homobilayers.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Strain heterogeneity in sheared colloids revealed by neutron scattering

Recent computational and theoretical studies have shown that the deformation of colloidal suspensions under a steady shear is highly heterogeneous at the particle level and demonstrate a critical influence on the macroscopic deformation behavior. Despite its relevance to a wide variety of industrial applications of colloidal suspensions, scattering studies focusing on addressing the heterogeneity of the non-equilibrium colloidal structure are scarce thus far. Here in this paper, we report the first experimental result using small-angle neutron scattering. From the evolution of strain heterogeneity, we conclude that the shear-induced deformation transforms from nearly affine behavior at low shear rates, to plastic rearrangements when the shear rate is high.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI 3

In this study, we apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI 3 ), a recently fabricated 2D magnetic material. It is found that: (1) the introduction of magnetism in monolayer CrI 3 gives rise to metal-to-semiconductor transition; (2) the electronic band topologies as well as the nature of direct and indirect band gaps in either AFM or FM phases exhibit delicate dependence on the magnetic ordering and spin–orbit coupling; and (3) the phonon modes involving Cr atoms are particularly sensitive to the magnetic ordering, highlighting distinct spin–lattice and spin–phonon coupling in this magnet. First-principles simulations of the Raman spectra demonstrate that both frequencies and intensities of the Raman peaks strongly depend on the magnetic ordering. The polarization dependent A 1g modes at 77 cm -1 and 130 cm -1 along with the E g mode at about 50 cm -1 in the FM phase may offer a useful fingerprint to characterize this material. Lastly, our results not only provide a detailed guiding map for experimental characterization of CrI 3 , but also reveal how the evolution of magnetism can be tracked by its lattice dynamics and Raman response.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rippled shock propagation in a laser-driven target at multimegabar pressures

The evolution of non-uniform shocks produced by modulated laser irradiation or surface perturbations is relevant to studies of inertial confinement fusion and material properties at high-energy-density conditions. We present results from an experiment conducted at the OMEGA EP laser facility, where a 300 GPa shock was driven into a fused silica sample with pre-fabricated single-mode surface modulations. Using time-resolved optical velocimetry, we captured the continuous evolution of rippled shock motion, enabling a comprehensive mapping of the spatial amplitude history from formation to phase reversal in a single experiment. Initially, the ablation-driven shock inherits a fraction of the surface modulation amplitude from the sample, which subsequently grows before decaying, ultimately leading to the flattening of the rippled shock and a phase reversal. We find that two-dimensional inviscid hydrodynamic simulation of the experiment is able to qualitatively capture many aspects of the rippled shock evolution but over-predicts the initial amplitude growth. This experimental platform, capable of accommodating varying ripple wavelengths, lays the groundwork for a potential viscometry method at extreme pressures, where viscous effects manifest as differences in shock flattening times between rippled shocks of two distinct wavelengths propagating through the sample.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evidence of a large-scale positive rotation–metallicity correlation in the Galactic thick disc

ABSTRACT This study is based on high quality astrometric and spectroscopic data from the most recent releases by Gaia and APOGEE. We select $58\, 882$ thin and thick disc red giants in the Galactocentric (cylindrical) distance range 5 < R < 13 kpc and within |$z$| < 3 kpc, for which full chemo-kinematical information is available. Radial chemical gradients, $\partial \rm {[M/H]} / \partial \rm {R}$, and rotational velocity–metallicity correlations, $\partial V_\phi / \partial \rm {[M/H]}$, are re-derived firmly uncovering that the thick disc velocity–metallicity correlation maintains its positiveness over the 8 kpc range explored. This observational result is important as it sets experimental constraints on recent theoretical studies on the formation and evolution of the Milky Way disc and on cosmological models of Galaxy formation.

Re Fiorentin, Paola↗