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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Microstructure and water absorption of ancient concrete from Pompeii: An integrated synchrotron microtomography and neutron radiography characterization

There is renewed interest in using advanced techniques to characterize ancient Roman concrete due to its exceptional durability and low-carbon footprint. In the present work, samples were drilled from the “Hospitium” in Pompeii and were analyzed by synchrotron microtomography (μCT) and neutron radiography to study how the microstructure, including the presence of induced cracks, affects their water adsorption. The water distribution and absorptivity were quantified by neutron radiography. The 3D crack propagation, pore size distribution and orientation, tortuosity, and connectivity were analyzed from μCT results using advanced imaging methods. Porosity was also measured by mercury intrusion porosimetry (MIP) as a reference. Ductile fracture patterns were observed once cracks were introduced. Compared to Portland cement mortar/concrete, the Pompeii samples had relatively high porosity, low connectivity, and a similar coefficient of capillary penetration. In addition, permeability was predicted from models based on percolation theory and pore structure data to evaluate the fluid transport properties. Understanding the microstructure of ancient Pompeii concrete is important because it could inspire the development of modern concrete with high durability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Detector Characterization for Quantitative Spectral Radiography of Uranium Powder Samples

Pacific Northwest National Laboratory (PNNL) is developing a prototype spectral x-ray radiography (SpecX) non-destructive assay system for noninvasive material mass quantification of uranium-bearing powders. The SpecX system uses a custom material estimation algorithm, which requires a high-fidelity pixel-by-pixel detector response model for accurate quantification. We performed a detailed characterization and built a model of a High-Energy X-ray Imaging Technology (HEXITEC) CdTe pixelated spectral detector. Here we present the detector characterization which led to that model, including a determination of the pixel-wise energy calibration, the detection efficiency, the detector uniformity, the detector stability, and a comparison of methods to remove charge-shared events.

spectral X-ray radiography, pixelated detector, ca↗
DOE OSTI2024

Geospatial characterization of low-temperature heating and cooling demand in residential, commercial, manufacturing, agricultural, and data center sectors for potential geothermal applications in the United States

Thermal demand for heating and cooling has been predominantly supplied by fossil fuel combustion in the United States, although low-carbon alternatives are extensively available including geothermal, solar thermal, and waste heat. Here, this study analyzed end-use energy consumption, fuel expenditure, and data center commissioned power data to geospatially characterize the U.S. low-temperature heating and cooling demand at the county level in residential, commercial, manufacturing, agricultural, and data center sectors and understand potential opportunities for geothermal applications. In the analysis, the regional-scale energy consumption data was incorporated with system efficiencies to address actual demand and was then disaggregated with weighting factors to the county level. The results indicated that total low-temperature heating and cooling demand is 16.7 EJ, combining heating demand of 10.8 EJ and cooling demand of 5.9 EJ. Overall, 59.9 % (10 EJ) of the low-temperature heating and cooling demand occurred in the residential sector. The heating and cooling demand visualized in maps represented that the geospatial distribution of heating and cooling demand in the residential and commercial sectors is governed by the number of housing units and climate zone designations, while heating and cooling demand in the manufacturing, agricultural, and data center sectors is dependent on the number and location of facilities. The results also demonstrated that geothermal heat pumps are broadly used in the residential and commercial sectors for heating and cooling in the U.S. Midwest, South, and Northeast regions but are limited in the West, implying great decarbonization potential in the future.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations

The carbonate minerals of Ca and Mg are abundant throughout the lithosphere and have recently garnered significant research interest as possible long-term carbon sinks in the sequestration of atmospheric carbon dioxide. Nonetheless, an understanding of the atomic-level processes comprising their mineralization remains limited. Furthermore, we characterize and contrast the mechanisms of contact ion-pair formation in aqueous Ca and Mg carbonate systems, which represents the most fundamental step leading to the formation of their mineral solids. Utilizing multilevel embedded correlated wavefunction-based ab initio molecular dynamics/quantum mechanics simulations, we characterize not only the dynamics of these processes but also factors arising from the electronic structure of the involved species, revealing further details of the fundamentally different mechanisms for the interconversion between the contact ion-pairs and solvent-shared ion-pairs of Ca versus Mg carbonate.

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

Iridium Atoms Bonded to Crystalline Powder MgO: Characterization by Imaging and Spectroscopy

Samples with low loadings of metals on well-defined supports provide some of the best opportunities to determine the metal–support structure and bonding. We illustrate methods for characterizing atomically dispersed heavy metals on metal oxide supports by aberration-corrected scanning transmission electron microscopy (STEM) complemented by fluorescence detection extended X-ray absorption fine structure and infrared spectroscopies. STEM images of Ir atoms derived from Ir(C 2 H 4 ) 2 (acac) (acac = acetylacetonato) on high-surface-area MgO powder were obtained with minimized electron beam damage by quickly recording images near where the focus had been established. The images show that iridium at a loading of 1.0 wt % on MgO calcined at 1073 K was atomically dispersed, populating much of the surface of the MgO particles, which had irregular shapes—consequently the Ir atoms were bonded at various sites to two or three surface O atoms. In contrast, MgO calcined at 1273 K consisted of almost perfectly cubic crystals, and Ir atoms at a loading of only 0.01 wt % on this nearly ideal support were anchored preferentially at edges and corners of the (100) faces and bonded to three surface O atoms. The latter results indicate a path forward for the determination of precise structures of atomically dispersed metals on crystalline metal oxide supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Online Characterization of Mixed Plastic Waste Using Machine Learning and Mid-Infrared Spectroscopy

To recycle the mixed plastic wastes (MPW), it is important to obtain the compositional information online in real time. We present a sensing framework based on a convolutional neural network (CNN) and mid-infrared spectroscopy (MIR) for the rapid and accurate characterization of MPW. The MPW samples are placed on a moving platform to mimic the industrial environment. The MIR spectra are collected at the rate of 100 Hz, and the proposed CNN architecture can reach an overall prediction accuracy close to 100%. Therefore, the proposed method paves the way toward the online MPW characterization in industrial applications where high throughput is needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of the Alkali Metal Oxalates (MC2O4-) and their formation by CO2 reduction via the Alkali Metal Carbonites (MCO2-)

The reduction of carbon dioxide to oxalate has been studied by experimental Collisionally Induced Dissociation (CID) and vibrational characterization of the alkali metal oxalates, supplemented by theoretical electronic structure calculations. The critical step in the reductive process is the coordination of the heterocumulene CO2 to an alkali metal anion, forming a metal carbonite MCO2 ablt to subsequently add a second CO2 molecule. While the energetic demand for these reactions is generally low, we find that the degree of activation of CO2 in terms of charge transfer and transition state energies is the highest for lithium and systematically decreases down the group (M - Li - Cs).

Jestila, Joakim S.↗
DOE OSTI2022

Synthesis and structural characterization of the new Zintl phases Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12

Two new ternary compounds, Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12 , were synthesized and structurally characterized. The synthesis was achieved either through reactions in sealed niobium tubes or in alumina crucibles by combining the elements in excess molten Sb. Their structures were elucidated using single-crystal X-ray diffraction, and they were determined to crystallize in the orthorhombic space group Cmmm (no. 65) with the Eu 10 Cd 6 Bi 12 structure type. Akin to the archetype phase, both Mn and Zn sites contain about 25% of vacancies. Furthermore, the anionic substructure of the title phases can be described as [M 6 Pn 12 ] (M = Zn, Mn; Pn = Sb, Bi) double layers composed of the corner and edge-sharing [MPn 4 ] tetrahedra, linked by [Pn 2 ] 4– dumbbells. Eu 2+ /Yb 2+ cations fill the space between the layers, with the valence electron counts adhering closely to the Zintl–Klemm rules, i.e., both Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12 are expected to be valence-precise compounds. Analysis of the electronic structure and transport properties of Yb 10 Zn 6 Sb 12 indicate semimetallic behavior with relatively low Seebeck coefficient and resistivity that slightly decreases as a function of temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Experimental setup combining in situ hard X-ray photoelectron spectroscopy and real-time surface X-ray diffraction for characterizing atomic and electronic structure evolution during complex oxide heterostructure growth

We describe the next-generation system for in situ characterization of a complex oxide thin film and heterostructure growth by pulsed laser deposition (PLD) using synchrotron hard X-rays. The system consists of a PLD chamber mounted on a diffractometer allowing both real-time surface X-ray diffraction (SXRD) and in situ hard X-ray photoelectron spectroscopy (HAXPES). HAXPES is performed in the incident X-ray energy range from 4 to 12 keV using a Scienta EW4000 electron energy analyzer mounted on the PLD chamber fixed parallel with the surface normal. In addition to the standard application mode of HAXPES for disentangling surface from bulk properties, the increased penetration depth of high energy photoelectrons is used for investigation of the electronic structure changes through thin films grown deliberately as variable thickness capping layers. Such heterostructures represent model systems for investigating a variety of critical thickness and dead layer phenomena observed at complex oxide interfaces. In this new mode of operation, in situ HAXPES is used to determine the electronic structure associated with unique structural features identified by real-time SXRD during thin film growth. The system is configured for using both laboratory excitation sources off-line and on-line operation at beamline 33-ID-D at the Advanced Photon Source. We illustrate the performance of the system by preliminary scattering and spectroscopic data on oxygen vacancy ordering induced perovskite-to-brownmillerite reversible phase transformation in La 2/3 Sr 1/3 MnO 3 films capped with oxygen deficient SrTiO 3–δ (100) layers of varying thickness.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Characterization of the hardened single line of sight camera at the National Ignition Facility

The hardened single line of sight camera has been recently characterized in preparation for its deployment on the National Ignition Facility. The latest creation based on the pulse-dilation technology leads to many new features and improvements over the previous-generation cameras to provide better quality measurements of inertial confinement fusion experiments, including during high neutron yield implosions. Here, we present the characterization data that illustrate the main performance features of this instrument, such as extended dynamic range and adjustable internal magnification, leading to improved spatial resolution.

Trosseille, C. (ORCID:0000000289430482)↗
DOE OSTI2020

Comprehensive characterization of N- and O- glycosylation of SARS-CoV-2 human receptor angiotensin converting enzyme 2

The emergence of the coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has created the need for development of new therapeutic strategies. Understanding the mode of viral attachment, entry and replication has become a key aspect of such interventions. The coronavirus surface features a trimeric spike (S) protein that is essential for viral attachment, entry and membrane fusion. The S protein of SARS-CoV-2 binds to human angiotensin converting enzyme 2 (hACE2) for entry. Herein, we describe glycomic and glycoproteomic analysis of hACE2 expressed in HEK293 cells. We observed high glycan occupancy (73.2 to 100%) at all seven possible N-glycosylation sites and surprisingly detected one novel O-glycosylation site. To deduce the detailed structure of glycan epitopes on hACE2 that may be involved in viral binding, we have characterized the terminal sialic acid linkages, the presence of bisecting GlcNAc and the pattern of N-glycan fucosylation. We have conducted extensive manual interpretation of each glycopeptide and glycan spectrum, in addition to using bioinformatics tools to validate the hACE2 glycosylation. Our elucidation of the site-specific glycosylation and its terminal orientations on the hACE2 receptor, along with the modeling of hACE2 glycosylation sites can aid in understanding the intriguing virus-receptor interactions and assist in the development of novel therapeutics to prevent viral entry. Here, the relevance of studying the role of ACE2 is further increased due to some recent reports about the varying ACE2 dependent complications with regard to age, sex, race and pre-existing conditions of COVID-19 patients.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Dual-map framework for noise characterization of quantum computers

In order to understand the capabilities and limitations of quantum computers, it is necessary to develop methods that efficiently characterize and benchmark error channels present on these devices. In this paper, we present a method that faithfully reconstructs a marginal (local) approximation of the effective noise (MATEN) channel, that acts as a single layer at the end of the circuit. We first introduce a dual-map framework that allows us to analytically derive expectation values of observables with respect to noisy circuits. These findings are supported by numerical simulations of the quantum approximate optimization algorithm (QAOA) that also justify the MATEN, even in the presence of nonlocal errors that occur during a circuit. Finally, we demonstrate the performance of the method on Rigetti's Aspen-11 quantum computer for QAOA circuits up to six qubits, successfully predicting the observed measurements on a majority of the qubits.

Sud, James↗
DOE OSTI2020

Plasma Facing Component Characterization and Correlation With Plasma Conditions in Lithium Tokamak Experiment-β

Lithium coatings in the Lithium Tokamak eXperiment (LTX) led to flat temperature profiles. The flat temperature profiles were observed along with a hot, low density edge, implying a broad, collisionless scrape-off layer (SOL). Additionally, in vacuo X-ray photoelectron spectroscopy (XPS) measurements established that lithium coatings evaporatively deposited onto high-Z plasma facing components (PFCs) became oxidized while retaining the ability to achieve good plasma performance long after lithium was applied to the PFCs. Longstanding theory predicted flat temperature profiles with low recycling walls, which was presumed to be due to hydrogen binding with elemental lithium to form lithium hydride. The presence of oxidized lithium, however, raised questions regarding the exact mechanism of hydrogen retention in LTX. To investigate these questions, the upgraded facility LTX- β includes a new sample exposure probe (SEP) for more detailed in vacuo analysis of PFC samples. The SEP is equipped with a vacuum suitcase capable of transporting samples representative of the LTX- β outer midplane PFCs to a stand-alone XPS system while maintaining pressures lower than the LTX- β base vacuum to limit the contamination between sample exposure and analysis. The low-energy resolution XPS system used in past experiments could only enable the determination of elemental percentages on the PFC sample surfaces. Because the new XPS system has higher energy resolution, it is more direct to assign chemical compounds to the measured binding energies. This capability has been confirmed by comparing XPS data from PFC test samples with measurements using a commercial high-resolution XPS system. Quartz crystal microbalances (QCMs) were used to quantify the thickness of the deposited lithium on the LTX- β PFCs. This article describes the application of the SEP to characterize the PFC surfaces using XPS and their relationship to plasma conditions.

Maan, Anurag↗
DOE OSTI2021

Characterization of a Sulfonated Poly(Ionic Liquid) Block Copolymer as an Ionomer for Proton Exchange Membrane Fuel Cells using Rotating Disk Electrode

Ionic liquid (IL) additives to both traditional and advanced oxygen reduction reaction (ORR) electrocatalysts have yielded remarkable improvements in catalyst performance and durability. However, incorporating ILs or IL-modified catalysts into the electrodes of a proton exchange membrane fuel cell (PEMFC) membrane electrode assembly (MEA) has proven to be challenging. Sulfonated poly(ionic liquid) block copolymers (S-PILBCP) present an opportunity to incorporate IL functionality directly into the ionomer, orthogonal to protonic conductivity. Here, we use a rotating disc electrode (RDE) to characterize the interface between a S-PILBCP and Pt catalyst in comparison to Nafion. Catalyst thin films prepared with S-PILBCP show an 80% improvement in the ORR activity over those containing Nafion. Thin films of S-PILBCP also show a significantly reduced degree of poisoning sulfonate adsorption on a Pt(111) surface in comparison to Nafion. Furthermore, these half-cell results provide useful insights that help to highlight the source of the impact of the S-PILBCP on PEMFC MEA performance.

25 ENERGY STORAGE↗
DOE OSTI2025

OpenCRUMS USA: An Open Machine Learning Framework for Characterizing Variability in Aerosol Reanalysis Data

Advances in artificial intelligence (AI) have called for exploring how these techniques can be used for exploring patterns in large climate datasets. To that regard, the U.S. Department of Energy AI for Earth System Predictability (AI4ESP) supported a pilot initiative called the Open Classification of Regimes in the Southeast USA (OpenCRUMS USA) project to explore how AI can be used to characterize modes of spatial variability in large climate datasets. For this study, we focus on comparing two methods for characterizing the modes of spatial variability of surface aerosol concentration over the Houston region: empirical orthogonal functions (EOFs) and layerwise relevance propagation (LRP) applied to a convolutional neural network (CNN) classifier. We show that EOF analysis typically attributes spatial variability modes that span all of southeast Texas, prohibiting the attribution of spatial variability to localized regions. However, using LRP on the CNN classifier resolves the explanatory parameters at a finer spatial resolution than EOFs. This allows for the attribution of the spatial variability of surface aerosols to local regions of organic carbon which was not possible using EOFs. In addition, the LRP analysis also suggests that synoptic-scale transport of dust is most prevalent during anticyclonic and pretrough synoptic conditions as categorized by self-organizing maps.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Soil Characterizations of Five Urban Sites in Knoxville, Tennessee. 2024-2025

This dataset includes soil characterizations from five urban parks in Knoxville, Tennessee, USA: Cumberland Estates Park (CEP), Socially Equal Energy Efficient Development (SEED), West View Park (WVP), Victor Ashe Park (VAP), and West Hills Park (WHP). The dataset consists of seven CSV files reporting the data from the measurements of gravimetric moisture content, pH, total carbon and nitrogen, soil texture, dissolved organic carbon and nitrogen, and microbial biomass carbon and nitrogen derived from these soil cores. During five separate sampling events conducted in 2024 and 2025, five soil cores were collected at each site within 3 meters of the remote soil monitoring equipment. In 2025, an additional three soil cores were collected adjacent to the monitoring equipment at each site to assess soil bulk density. This dataset is part of a larger study investigating the effects of soil moisture and plant evapotranspiration on ambient temperature and relative humidity across multiple urban parks in Knoxville, Tennessee.

Mayes, Melanie A [ORNL] (ORCID:0000000163689210)↗