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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 OSTI2025

Confronting Large‐Eddy Simulations With Stereo Camera Data by Means of Reconstructed Hemispheric Cloud Size Distributions

High-resolution hemispheric camera images at a meteorological site in western Germany are used to analyze the multi-dimensional spatial characteristics of continental cumulus cloud fields, and to evaluate Large-Eddy Simulations on this aspect. Traditional non-hemispheric cloud-detecting instruments provide additional reference data. The main model-observation comparison focuses on cloud size distributions (CSDs), employing two methods: (a) directly using three-dimensional model fields, direct CSDs, and (b) using rendered hemispheric images of the model fields as produced by a camera simulator based on path-tracing. In the latter method, both the real and rendered images are used to three-dimensionally reconstruct the cloud fields, yielding hemispheric CSDs. Advantages of hemispheric comparisons over more classic approaches include (a) fair comparisons between model and data, and (b) full use of the enhanced resolutions and hemispheric spatial coverage of the camera imagery. Basic evaluation of the simulations demonstrates good agreement on thermodynamic structure and its diurnal cycle. Cloud heights and cloud cover are intercompared between the model, camera data and other instrumentation, providing insight into their structural differences. A consistent alignment is found between the hemispheric CSDs from both the model and the cameras. Power law fits reveal structurally lower exponents in hemispheric CSDs compared to non-hemispheric CSDs, which particularly caution against directly comparing hemispheric CSDs to non-hemispheric distributions. This result is robust for sample size and fitting method. These findings inform future use of hemispheric camera systems for studying cumulus cloud field morphology and model evaluation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Approach to qualification using E-PBF in-situ process monitoring in Ti-6Al-4V

Traditional design and qualification methodologies for parts manufactured by traditional methods are being applied to Additive Manufacturing (AM) without understanding the nuances of the machines. While mapping process variables and tracking build data is helpful, some variables such as build geometry, support structure, and part melt order have not been researched in depth. Changing these variables can result in significant variations in material properties and defect structure such that the process appears to be unreliable compared to traditional manufacturing. Hence, this research focuses on the need to understand the effects of overlooked variables such as melt order and nested geometry on the distribution of defects and bulk material properties in Ti-6Al-4 V alloy builds manufactured using the Arcam AB ® electron beam powder bed fusion process 1 . This work collected and analyzed process log data and near infrared (NIR) images for every layer to correlate trends in porosity formation and mechanical performance. The location of pores, while naturally stochastic, is greatly influenced by the cross-sectional area as detected by NIR images and correlates with the failure sites from uniaxial testing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Identifying geological structures through microseismic cluster and burst analyses complementing active seismic interpretation

At the Decatur carbon capture and storage site (IL, USA) CO 2 has been injected from 2011–2014 and from 2017 to present near the base of the Lower Mt. Simon Sandstone saline reservoir, resulting in microseismicity. Microseismicity is mainly located in the basement and distributed in distinct spatial clusters. The lack of significant impedance contrasts within the basement makes the interpretation of active-source seismic reflection data challenging, however, recent reprocessing allowed to resolve faults above and at the top of the basement. These faults generally do not coincide with the location of microseismic events and their continuation to the general depth of the seismic events cannot be assumed. This paper shows how the interpretation of the microseismicity can complement structural interpretations of active-source seismic reflection data. In particular, we analyze clusters and bursts (abrupt increases) of microseismicity, identify unresolved, smaller-scale weaknesses and extract statistical parameters. These parameters allow comparisons with the interpreted faults, and with fracture sets intercepted by boreholes. During injection at the Decatur site, the injection pressure was kept far below fracture pressure, nevertheless, seismic events were induced and spread far beyond the expected extent of the CO 2 plume. We argue that local stress transfers related to the CO 2 injection reactivated pre-existing fractures within the critically stressed basement. Finally, we conducted a slip tendency analysis for faults interpreted from active seismic, selected cluster, bursts and nodal planes from focal mechanisms to determine if the interpreted structures are optimally oriented with respect to the stress regime. Our results suggest that the orientation of fractures close to the injection well, generally shows slight deviations from the optimal orientation for slip. This might indicate either slight local deviations of the maximum horizontal stress azimuth from the average direction used in the analysis, or the lack of optimally oriented fractures at this location.

58 GEOSCIENCES↗
DOE OSTI2024

Generalized representative structures for atomistic systems

A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. the chemical disorder) of a large random alloy within a small crystal structure. The ability to generate small representations of random alloys, along with the restriction to crystal systems, results from using the fixed-lattice cluster correlations to describe structural characteristics. A more general description of the structural characteristics of atomic systems is obtained using complete sets of atomic environment descriptors. These are used within for generating representative atomic structures without restriction to fixed lattices. A general data-driven approach is provided here utilizing the atomic cluster expansion (ACE) basis. The N-body ACE descriptors are a complete set of atomic environment descriptors that span both chemical and spatial degrees of freedom and are used within for describing atomic structures. The generalized representative structure (GRS) method presented within generates small atomic structures that reproduce ACE descriptor distributions corresponding to arbitrary structural and chemical complexity. It is shown that systematically improvable representations of crystalline systems on fixed parent lattices, amorphous materials, liquids, and ensembles of atomic structures may be produced efficiently through optimization algorithms. With the GRS method, we highlight reduced representations of atomistic machine-learning training datasets that contain similar amounts of information and small 40–72 atom representations of liquid phases. The ability to use GRS methodology as a driver for informed novel structure generation is also demonstrated. The advantages over other data-driven methods and state-of-the-art methods restricted to high-symmetry systems are highlighted.

atomic cluster expansion↗
DOE OSTI2020

Bayesian Structural Time Series for Behind-the-Meter Photovoltaic Disaggregation: Preprint

Distributed photovoltaic (PV) generation often occurs ``behind the meter": a grid operator can only observe the net load, which is the sum of the gross load and distributed PV generation. This lack of observability poses a challenge to system operation at both bulk level and distribution level. The lack of real-time or near-future disaggregated estimates of gross load and PV generation will lead to over scheduling of energy production and regulation reserves, reliability constraints violations, wear and tear of controller devices, and potentially cascading failures of a system. In this paper we propose the use of a Bayesian Structural Time Series (BSTS) model with local solar irradiance measurements to disaggregate the summed PV generation and gross load signals at a downstream measurement site. BSTSs are a highly expressive model class that blends classic time series models with the powerful Bayesian state space estimation framework. Disaggregation is done probabilistically, which automatically quantifies the uncertainties of the estimated PV generation and gross load consumption. Depending on the data availability in real-time, it can be used to disaggragate PV and gross load at customer site, or can be used at the feeder level. In this paper, we focus on solving the problem at feeder level. We compare the performance of a BSTS model as well as a handful of state-of-the-art methods on a Pecan Street AMI dataset, using the National Solar Radiation Database (NSRDB) to estimate local irradiance.

Bayesian structural time series↗
DOE OSTI2017

Distributed Energy Resources Customer Adoption Model - Graphical User Interface, Version 2.1.8

The DER-CAM Graphical User Interface has been redesigned to consist of a dynamic tree structure on the left side of the application window to allow users to quickly navigate between different data categories and views. Views can either be tables with model parameters and input data, the optimization results, or a graphical interface to draw circuit topology and visualize investment results. The model parameters and input data consist of tables where values are assigned to specific keys. The aggregation of all model parameters and input data amounts to the data required to build a DER-CAM model, and is passed to the GAMS solver when users initiate the DER-CAM optimization process. Passing data to the GAMS solver relies on the use of a Java server that handles DER-CAM requests, queuing, and results delivery. This component of the DER-CAM GUI can be deployed either locally or remotely, and constitutes an intermediate step between the user data input and manipulation, and the execution of a DER-CAM optimization in the GAMS engine. The results view shows the results of the DER-CAM optimization and distinguishes between a single and a multi-objective process. The single optimization runs the DER-CAM optimization once and presents the results as a combination of summary charts and hourly dispatch profiles. The multi-objective optimization process consists of a sequence of runs initiated by the GUI, including: 1) CO2 minimization, 2) cost minimization, 3) a user defined number of points in-between objectives 1) and 2). The multi-objective results view includes both access to the detailed results of each point generated by the process as well as the generation of a Pareto Frontier graph to illustrate the trade-off between objectives. DER-CAM GUI 2.1.8 also introduces the ability to graphically generate circuit topologies, enabling support to DER-CAM 5.0.0. This feature consists of: 1) The drawing area, where users can manually create nodes and define their properties (e.g. point of common coupling, slack bus, load) and connect them through edges representing either power lines, transformers, or heat pipes, all with user defined characteristics (e.g., length, ampacity, inductance, or heat loss); 2) The tables, which display the user-defined topology in the final numerical form that will be passed to the DER-CAM optimization. Finally, the DER-CAM GUI is also deployed with a database schema that allows users to provide different energy load profiles, solar irradiance profiles, and tariff data, that can be stored locally and later used in any DER-CAM model. However, no real data will be delivered with this version.

Ewald, Friedrich↗
DOE OSTI2017

Cosmic Reionization on Computers: Properties of the Post-reionization IGM

We present a comparison between several observational tests of the post-reionization intergalactic medium and the numerical simulations of reionization completed under the Cosmic Reionization On Computers (CROC) project. The CROC simulations match the gap distribution reasonably well, and also provide a good match for the distribution of peak heights, but there is a notable lack of wide peaks in the simulated spectra and the flux-probability distribution functions are poorly matched in the narrow redshift interval 5.5<z<5.7, with the match at other redshifts being significantly better, albeit not exact. Both discrepancies are related: simulations show more opacity than the data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Halo effective field theory analysis of one-neutron knockout reactions of Be 11 and C 15

Background: One-nucleon knockout reactions provide insightful information on the single-particle structure of nuclei. When applied to one-neutron halo nuclei, they are purely peripheral, suggesting that they could be properly modeled by describing the projectile within a halo effective field theory (halo-EFT). Purpose: We reanalyze the one-neutron knockout measurements of 11 Be and 15 C —both one-neutron halo nuclei—on beryllium at about 60 MeV/nucleon. We consider halo-EFT descriptions of these nuclei which already provide excellent agreement with breakup and transfer data. Method: Here we include a halo-EFT description of the projectile within an eikonal-based model of the reaction and compare its outcome to existing data. Results: Excellent agreement with experiment is found for both nuclei. The asymptotic normalization coefficients inferred from this comparison confirm predictions from ab initio nuclear-structure calculations and values deduced from transfer data. Conclusions: Halo-EFT can be reliably used to analyze one-neutron knockout reactions measured for halo nuclei and test predictions from state-of-the-art nuclear structure models on these experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

RadVolViz: An Information Display-Inspired Transfer Function Editor for Multivariate Volume Visualization

In volume visualization transfer functions are widely used for mapping voxel properties to color and opacity. Typically, volume density data are scalars which require simple 1D transfer functions to achieve this mapping. If the volume densities are vectors of three channels, one can straightforwardly map each channel to either red, green or blue, which requires a trivial extension of the 1D transfer function editor. Here, we devise a new method that applies to volume data with more than three channels. These types of data often arise in scientific scanning applications, where the data are separated into spectral bands or chemical elements. Our method expands on prior work in which a multivariate information display, RadViz, was fused with a radial color map, in order to visualize multi-band 2D images. In this work, we extend this joint interface to blended volume rendering. The information display allows users to recognize the presence and value distribution of the multivariate voxels and the joint volume rendering display visualizes their spatial distribution. We design a set of operators and lenses that allow users to interactively control the mapping of the multivariate voxels to opacity and color. This enables users to isolate or emphasize volumetric structures with desired multivariate properties. Furthermore, it turns out that our method also enables more insightful displays even for RGB data. We demonstrate our method with three datasets obtained from spectral electron microscopy, high energy X-ray scanning, and atmospheric science.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure, Magnetism, and First-Principles Modeling of the Na 0.5 La 0.5 RuO 3 Perovskite

High-purity polycrystalline Na 0.5 La 0.5 RuO 3 was synthesized by a solid-state method, and its properties were studied by magnetic susceptibility, heat capacity, and resistivity measurements. In this study, we find it to be an orthorhombic perovskite, in contrast to an earlier report, with random La/Na mixing. With a Curie–Weiss temperature of –231 K and an effective moment of 2.74 μB/mol Ru, there is no magnetic ordering down to 1.8 K. A broad hump at 1.4 K in the heat capacity, however, indicates the presence of a glassy magnetic transition, which we attribute to the influence of the random distribution of Na and La on the perovskite A-sites. Comparison to CaRuO 3 , a structurally ordered ruthenate perovskite with a similar A-site ionic radius and magnetic properties, is presented. First-principles calculations indicate that the Na–La distribution determines the local magnetic exchange interactions between Ru ions, favoring either antiferromagnetic or ferromagnetic coupling when the local environment is Na- or La-rich. Thus, our data and analysis suggest that mixing cations with different charges and sizes on the A-site in this perovskite results in magnetic frustration through a balance of local magnetic exchange interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Numerical Simulation of M9 Megathrust Earthquakes in the Cascadia Subduction Zone

We estimate ground motions in the Pacific Northwest urban areas during M9 subduction scenario earthquakes on the Cascadia megathrust by simulating wave propagation from an ensemble of kinematic source descriptions. Velocities and densities in our computational mesh are defined by integrating the regional Cascadia Community Velocity Model (CVM) v1.6 (Stephenson et al. P-and S-wave velocity models incorporating the Cascadia subduction zone for 3D earthquake ground motion simulations—update for open-file report 2007–1348, US Geological Survey, 2017) including the ocean water layer with a local velocity model of the Georgia basin (Molnar, Predicting earthquake ground shaking due to 1D soil layering and 3D basin structure in SW British Columbia, Canada, 2011), including additional near-surface velocity information. We generate six source realizations, each consisting of a background slip distribution with correlation lengths, rise times and rupture velocities consistent with data from previous megathrust earthquakes (e.g., 2011 M 9 Tohoku or 2010 M 8.8 Maule). We then superimpose M ~ 8 subevents, characterized by short rise times and high stress drops on the background slip model to mimic high-frequency strong ground motion generation areas in the deeper portion of the rupture (Frankel, Bull Seismol Soc Am 107(1):372–386, 2017). The wave propagation is simulated using the discontinuous mesh (DM) version of the AWP finite difference code. We simulate frequencies up to 1.25 Hz, using a spatial discretization of 100 m in the fine grid, resulting in surface grid dimensions of 6540 × 10,728 mesh points. At depths below 8 km, the grid step increases to 300 m. We obtain stable and accurate results for the DM method throughout the simulation time of 7.5 min as verified against a solution obtained with a uniform 100 m grid spacing. Peak ground velocities (PGVs) range between 0.57 and 1.0 m/s in downtown Seattle and between 0.25 and 0.54 m/s in downtown Vancouver, while spectral accelerations at 2 s range between 1.7 and 3.6 m/s 2 and 1.0 and 1.3 m/s 2 , respectively. These long-period ground motions are not significantly reduced if plastic Drucker-Prager yielding in shallow cohesionless sediments is taken into account. Effects of rupture directivity are significant at periods of ~ 10 s, but almost absent at shorter periods. We find that increasing the depth extent of the subducting slab from the truncation at 60 km in the Cascadia CVM version 1.6 to ~ 100 km increases the PGVs by 15% in Seattle and by 40% in Vancouver.

finite difference method↗
DOE OSTI2019

Hopes Beyond PET Recycling: Environmentally Clean and Engineeringly Applicable

Disposal of plastics in the environment has become a core of anxiety in developing countries, while in the developed countries the focus has additionally been placed on design and manufacture of emerging products from plastic wastes—a somewhat vague yet promising horizon. Central to environmental concerns are poly(ethylene terephthalate) (PET) wastes, mainly from post-consumer bottles. Because of a considerable drop in molecular weight in the course of recycling, recycled PETs are not suitable for engineering uses. An efficient yet reasonably green synthesis route is employed here to convert PET wastes into polyurethane, and then carbon nanotubes (CNTs) was added at different levels to obtain nanocomposites with high mechanical properties. The effects of isocyanate (NCO)/hydroxyl (OH) molar ratio and CNTs content on the morphology, physical and mechanical properties were discussed. Chemical/physical crosslink density was calculated from initial slope of stress–strain curves, Mooney–Rivlin plots, strain-hardening modulus, rubbery-plateau storage modulus and swelling data. High tensile strength (300 MPa) and breaking elongation (160%) of polyurethane/CNTs nanocomposites born from PET wastes seemed promising. Microscopic analyses by AFM, SEM, and TEM gave useful information about distribution of CNTs in polyurethane. Lastly, structural changes were correlated to mechanical properties improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Counterions under a Surface-Adsorbed Cationic Surfactant Monolayer: Structure and Thermodynamics

The surface adsorption of ionic surfactants is fundamental for many widespread phenomena in life sciences and for a wide range of technological applications. However, direct atomic-resolution structural experimental studies of noncrystalline surface-adsorbed films are scarce. Thus, even the most central physical aspects of these films, such as their charge density, remain uncertain. Consequently, theoretical models based on contradicting assumptions as for the surface films' ionization are widely used for the description and prediction of surface thermodynamics. We employ X-ray reflectivity to obtain the angstrom Ångström-scale surface-normal structure of surface-adsorbed films of the cationic surfactant cetyltrimethylammonium bromide (CTAB) in aqueous solutions at several different temperatures and concentrations. In conjunction with published neutron reflectivity data, we determine the surface-normal charge distribution due to the dissociated surfactants' headgroups. The distribution appears to be inconsistent with the Gouy-Chapman model yet consistent with a compact Stern layer model of condensed counterions. Here, the experimental surfactant adsorption thermodynamics conforms well to classical, Langmuir and Kralchevsky, adsorption models. Furthermore, the Kralchevsky model correctly reproduces the observed condensation of counterions, allowing the values of the adsorption parameters to be resolved, based on the combination of the present data and the published surface tension measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Dictating Pt-Based Electrocatalyst Performance in Polymer Electrolyte Fuel Cells, from Formulation to Application

In this study, in situ electrochemical diagnostics designed to probe ionomer interactions with platinum and carbon were applied to relate ionomer coverage and conformation, gleaned from anion adsorption data, with O 2 transport resistance for low-loaded (0.05 mg Pt cm -2 ) platinum-supported Vulcan carbon (Pt/Vu)-based electrodes in a polymer electrolyte fuel cell. Coupling the in situ diagnostic data with ex situ characterization of catalyst inks and electrode structures, the effect of ink composition is explained by both ink-level interactions that dictate the electrode microstructure during fabrication and the resulting local ionomer distribution near catalyst sites. Electrochemical techniques (CO displacement and ac impedance) show that catalyst inks with higher water content increase ionomer (sulfonate) interactions with Pt sites without significantly affecting ionomer coverage on the carbon support. Surprisingly, the higher anion adsorption is shown to have a minor impact on specific activity, while exhibiting a complex relationship with oxygen transport. Ex situ characterization of ionomer suspensions and catalyst/ionomer inks indicates that the lower ionomer coverage can be correlated with the formation of large ionomer aggregates and weaker ionomer/catalyst interactions in low-water content inks. These larger ionomer aggregates resulted in increased local oxygen transport resistance, namely, through the ionomer film, and reduced performance at high current density. In the water-rich inks, the ionomer aggregate size decreases, while stronger ionomer/Pt interactions are observed. The reduced ionomer aggregation improves transport resistance through the ionomer film, while the increased adsorption leads to the emergence of resistance at the ionomer/Pt interface. Overall, the high current density performance is shown to be a nonmonotonic function of ink water content, scaling with the local gas (H 2 , O 2 ) transport resistance resulting from pore, thin film, and interfacial phenomena.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Transient local secondary structure in the intrinsically disordered C‐term of the Albino3 insertase

Albino3 (Alb3) is an integral membrane protein fundamental to the targeting and insertion of light‐harvesting complex (LHC) proteins into the thylakoid membrane. Alb3 contains a stroma‐exposed C‐terminus (Alb3‐Cterm) that is responsible for binding the LHC‐loaded transit complex before LHC membrane insertion. Alb3‐Cterm has been reported to be intrinsically disordered, but precise mechanistic details underlying how it recognizes and binds to the transit complex are lacking, and the functional roles of its four different motifs have been debated. Using a novel combination of experimental and computational techniques such as single‐molecule fluorescence resonance energy transfer, circular dichroism with deconvolution analysis, site‐directed mutagenesis, trypsin digestion assays, and all‐atom molecular dynamics simulations in conjunction with enhanced sampling techniques, we show that Alb3‐Cterm contains transient secondary structure in motifs I and II. The excellent agreement between the experimental and computational data provides a quantitatively consistent picture and allows us to identify a heterogeneous structural ensemble that highlights the local and transient nature of the secondary structure. This structural ensemble was used to predict both the inter‐residue distance distributions of single molecules and the apparent unfolding free energy of the transient secondary structure, which were both in excellent agreement with those determined experimentally. We hypothesize that this transient local secondary structure may play an important role in the recognition of Alb3‐Cterm for the LHC‐loaded transit complex, and these results should provide a framework to better understand protein targeting by the Alb3‐Oxa1‐YidC family of insertases.

Okoto, Patience S.↗
DOE OSTI2017

Nuclear structure functions at a future electron-ion collider

The quantitative knowledge of heavy nuclei's partonic structure is currently limited to rather large values of momentum fraction x { robust experimental constraints below x ~ 10 -2 at low resolution scale Q 2 are particularly scarce. This is in sharp contrast to the free proton's structure which has been probed in deep inelastic scattering (DIS) measurements down to x ~ 10 -5 at perturbative resolution scales. The construction of an Electron-Ion Collider (EIC) with a possibility to operate with a wide variety of nuclei, will allow one to explore the low-x region in much greater detail. In the present paper we simulate the extraction of the nuclear structure functions from measurements of inclusive and charm reduced cross sections at an EIC. The potential constraints are studied by analyzing simulated data directly in a next-to-leading order global fit of nuclear parton distribution functions based on the recent EPPS16 analysis. A special emphasis is placed on studying the impact an EIC would have on extracting the nuclear gluon PDF, the partonic component most prone to non-linear e ects at low Q 2 . In comparison to the current knowledge, we find that the gluon PDF can be measured at an EIC with significantly reduced uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗