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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Utah FORGE 2439: A Multi-Component Approach to Characterizing In-Situ Stress

Core-based in-situ stress estimation, Triaxial Ultrasonic Velocity (labTUV) data, and Deformation Rate Analysis (DRA) data for Utah FORGE well 16A(78)-32 using triaxial ultrasonic velocity and deformation rate analysis. Report documenting a multi-component approach to characterizing in-situ stress at the U.S. DOE FORGE EGS site: laboratory, modeling and field measurement. Core-based methods for in-situ stress estimation were applied using samples from 5 intervals within the Utah FORGE 16A(78)-32 well. At three of these locations, Triaxial Ultrasonic Velocity (labTUV) tests were performed, resulting in experimentally-determined relationships between wave velocities and stresses. Non-monotonic increase in the velocity-stress relationships are inferred provide evidence of stress history and are therefore used to estimate in-situ stress magnitudes. Additionally, Deformation Rate Analysis (DRA) tests were run on core plugs from various orientations at each of the 5 sampling locations. These, too, provide evidence of stress history based on stress-strain behavior. A novel Weight of Evidence (WoE) method was developed as a means of synthesizing in-situ stress evidence from these two types of tests. Results indicate the minimum horizontal stress gradient ranges from 0.58 psi/ft to 0.69 psi/ft, with 4 of the 5 values between 0.66 psi/ft and 0.69 psi/ft. The vertical stress gradient ranges from 1.05 psi/ft to 1.12 psi/ft, with 4 of the 5 zones given results between 1.09 psi/ft and 1.12 psi/ft. The maximum horizontal stress gradient ranges from 0.98 psi/ft to 1.34 psi/ft, with 4 of the 5 zones falling between 0.98 psi/ft and 1.24 psi/ft. The stress regime thus appears to be on the edge between normal faulting and strike-slip faulting, potentially flipping back and forth between the two regimes due to variability of rock properties, structures such as faults, and/or thermal anomalies.

15 GEOTHERMAL ENERGY↗
NASA NTRS1995

File-System Workload on a Scientific Multiprocessor

Many scientific applications have intense computational and I/O requirements. Although multiprocessors have permitted astounding increases in computational performance, the formidable I/O needs of these applications cannot be met by current multiprocessors a their I/O subsystems. To prevent I/O subsystems from forever bottlenecking multiprocessors and limiting the range of feasible applications, new I/O subsystems must be designed. The successful design of computer systems (both hardware and software) depends on a thorough understanding of their intended use. A system designer optimizes the policies and mechanisms for the cases expected to most common in the user's workload. In the case of multiprocessor file systems, however, designers have been forced to build file systems based only on speculation about how they would be used, extrapolating from file-system characterizations of general-purpose workloads on uniprocessor and distributed systems or scientific workloads on vector supercomputers (see sidebar on related work). To help these system designers, in June 1993 we began the Charisma Project, so named because the project sought to characterize 1/0 in scientific multiprocessor applications from a variety of production parallel computing platforms and sites. The Charisma project is unique in recording individual read and write requests-in live, multiprogramming, parallel workloads (rather than from selected or nonparallel applications). In this article, we present the first results from the project: a characterization of the file-system workload an iPSC/860 multiprocessor running production, parallel scientific applications at NASA's Ames Research Center.

Kotz, David↗
DOE OSTI2020

Probing the surface of promoted CuO-Cr 2 O 3 -Fe 2 O 3 catalysts during CO 2 activation

The influence of basic oxide promoters on copper-chromium-iron oxide catalysts was investigated to determine the nature of surface oxygen species and structure-activity relationship for the reverse water-gas shift reaction. The catalysts were characterized with in situ XRD, in situ Raman, in situ XPS, in situ HS-LEIS and H 2 -TPR. Two surface oxygen sites with different reduction characteristics were found to be present. The overall CO 2 activation rate was found to correlate with both the number and reducibility of the more active oxygen species that were likely associated with the Cu-FeO x interfacial regions for enhanced hydrogen spillover. While addition of K 2 O somewhat preserved the interfacial regions and facilitated the reduction kinetics of surface oxygen, both Na 2 O and CaO significantly suppressed the availability of metallic Cu as well as the Cu-FeO x interfaces, leading to decreased reactivity. These findings provide a direction to promote the copper-iron catalysts by creating more metal-metal oxide interfacial sites.

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

In Situ Soil Moisture and Thaw Depth Measurements Coincident with Airborne SAR Data Collections, Seward Peninsula, Alaska, 2019

The in-situ soil moisture and thaw depth measurements provided in this dataset were collected coincident with airborne overflights of L- and P-band SAR instruments at the Teller and Kougarok NGEE Arctic study sites on the Seward Peninsula, Alaska. Field measurements and flights were conducted in August 2019 as a collaboration between the NASA ABoVE Project's Airborne SAR Campaign and the NGEE Arctic Project. ABoVE protocols for establishing field measurement plots were followed. NGEE Arctic plots for the ground-based measurements are located at existing study sites where SAR data would also add value to current monitoring and characterization efforts of the NGEE Team. The ground-based data will be used by ABoVE to analyze, calibrate and validate the remote sensing products. This dataset follows the format and collection guidelines of the collaboration effort in 2017. Contained in this dataset are *.csv (including data dictionaries), .zip, .kml, .jpgs, .py, and .pdf files.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort (with some overlap with Covid-19 pandemic) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Interplay of flat electronic bands with Holstein phonons

Existing quantum Monte Carlo studies have investigated the properties of fermions on a Lieb (CuO 2 ) lattice interacting with on-site or near-neighbor electron-electron coupling. Attention has focused on the interplay of such interactions with the macroscopic degeneracy of local zero-energy modes, from which Bloch states can be formed to produce a flat band in which energy is independent of momentum. The resulting high density of states, in combination with the Stoner criterion, suggests that there should be pronounced instabilities to ordered phases. Indeed, a theorem by Lieb rigorously establishes the existence of ferrimagnetic order. Here we study the charge density wave phases induced by electron-phonon coupling on the Lieb lattice, as opposed to previous work on electron-electron interactions. Our key result is the demonstration of charge density wave phases at one third and two thirds fillings, characterized by long-range density-density correlations between doubly occupied sites on the minority or majority sublattices, and an accompanying gap. Our team also computes the transition temperature to the ordered phase as a function of the electron-phonon coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Porphyrin Aerogel Catalysts for Oxygen Reduction Reaction in Anion-Exchange Membrane Fuel Cells

Platinum group metal (PGM)-free catalysts for oxygen reduction reaction have shown high oxygen reduction reaction activity in alkaline media. In order to further increase the power density of anion-exchange membrane fuel cells (AEMFCs), PGM-free catalysts need to have a high site density to reach high current densities. In this work, synthesis, characterization, and utilization of heat-treated iron porphyrin aerogels are reported as cathode catalysts in AEMFCs. The heat treatment effect is thoroughly studied and characterized using several techniques, and the best performing aerogel is studied in AEMFC, showing excellent performance, reaching a peak power density of 580 mW cm –2 and a limiting current density of as high as 2.0 A cm –2 , which can be considered the state-of-the-art for PGM-free based AEMFCs.

25 ENERGY STORAGE↗
DOE OSTI2022

Grain‐Boundary‐Rich Noble Metal Nanoparticle Assemblies: Synthesis, Characterization, and Reactivity

Abstract Here, a comprehensive study on the synthesis, characterization, and reactivity of grain‐boundary (GB)‐rich noble metal nanoparticle (NP) assemblies is presented. A facile and scalable synthesis of Pt, Pd, Au, Ag, and Rh NP assemblies is developed, in which NPs are predominantly connected via Σ3 (111) twin GBs, forming a network. Driven by water electrolysis, the random collisions and oriented attachment of colloidal NPs in solution lead to the formation of Σ3 (111) twin boundaries and some highly mismatched GBs. This synthetic method also provides convenient control over the GB density without altering the crystallite size or GB type by varying the NP collision frequency. The structural characterization reveals the presence of localized tensile strain at the GB sites. The ultrahigh activity of GB‐rich Pt NP assembly toward catalytic hydrogen oxidation in air is demonstrated, enabling room‐temperature catalytic hydrogen sensing for the first time. Finally, density functional theory calculations reveal that the strained Σ3(111) twin boundary facilitates oxygen dissociation, drastically enhancing the hydrogen oxidation rate via the dissociative pathway. This reported large‐scale synthesis of the Σ3 (111) twin GB‐rich structures enables the development of a broad range of high‐performance GB‐rich catalysts.

Geng, Xin↗
DOE OSTI2021

Bridging Thermal Catalysis and Electrocatalysis: Catalyzing CO 2 Conversion with Carbon‐Based Materials

Abstract Understanding the differences between reactions driven by elevated temperature or electric potential remains challenging, largely due to materials incompatibilities between thermal catalytic and electrocatalytic environments. We show that Ni, N‐doped carbon (NiPACN), an electrocatalyst for the reduction of CO 2 to CO (CO 2 R), can also selectively catalyze thermal CO 2 to CO via the reverse water gas shift (RWGS) representing a direct analogy between catalytic phenomena across the two reaction environments. Advanced characterization techniques reveal that NiPACN likely facilitates RWGS on dispersed Ni sites in agreement with CO 2 R active site studies. Finally, we construct a generalized reaction driving‐force that includes temperature and potential and suggest that NiPACN could facilitate faster kinetics in CO 2 R relative to RWGS due to lower intrinsic barriers. This report motivates further studies that quantitatively link catalytic phenomena across disparate reaction environments.

Koshy, David M.↗
DOE OSTI2021

Bridging Thermal Catalysis and Electrocatalysis: Catalyzing CO 2 Conversion with Carbon-Based Materials

Understanding the differences between reactions driven by elevated temperature or electric potential remains challenging, largely due to materials incompatibilities between thermal catalytic and electrocatalytic environments. In this work, we show that Ni, N-doped carbon (NiPACN), an electrocatalyst for the reduction of CO 2 to CO (CO 2 R), can also selectively catalyze thermal CO 2 to CO via the reverse water gas shift (RWGS) representing a direct analogy between catalytic phenomena across the two reaction environments. Advanced characterization techniques reveal that NiPACN likely facilitates RWGS on dispersed Ni sites in agreement with CO 2 R active site studies. Finally, we construct a generalized reaction driving-force that includes temperature and potential and suggest that NiPACN could facilitate faster kinetics in CO 2 R relative to RWGS due to lower intrinsic barriers. This report motivates further studies that quantitatively link catalytic phenomena across disparate reaction environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The role of the metal core in the performance of WO x inverse catalysts

In this study, metal-metal oxide inverse catalysts are valuable in diverse applications but selecting pairs is challenging. Here we investigate the role of metal cores (Pt, Ru, Rh, Pd, Ni) in the formation and dynamics of Brønsted acid sites on WO x overlayer on carbon. By in situ/ex situ characterizations, probe chemistry kinetics, and DFT calculations, we demonstrate that metals with varying work functions promote the WO x dispersion, enhancing the Brønsted acidity than the 3D crystallites on carbon at submonolayer coverages by tuning the oxidation state of WO x . The metal core impacts the water splitting and hydroxylation of WO x . Water splitting on Ru-WO x is thermodynamically favorable compared to Ni-WO x and increases the dehydration rate on the former, leading to an activity enhancement by increasing the H 2 pulsing frequency. This study provides insights into optimizing inverse catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The nitrosoamphetamine metabolite is accommodated in the active site of human hemoglobin: Spectroscopy and crystal structure

Amphetamine-based (Amph) drugs are metabolized in humans to their hydroxylamine (AmphNHOH) and nitroso (AmphNO) derivatives. The latter metabolites are known to bind to the Fe centers of cytochrome P450 and other heme enzymes to inhibit their activities. Although these AmphNHOH/AmphNO metabolites are present in vivo, their interactions with the blood protein hemoglobin (Hb) and the muscle protein (Mb) have been largely discounted due to a perception that the relatively small heme active sites of Hb and Mb will not be able to accommodate the large AmphNO group. Here, we report the 2.15 Å resolution X-ray crystal structure of the AmphNO adduct of adult human hemoglobin as the Hb [ α -Fe III (H 2 O)][ β -Fe II (AmphNO)] derivative. We show that the binding of AmphNO to the β subunit is enabled by an E helix movement and stabilization of ligand binding by H-bonding with the distal His63 residue. We also observe an AmphNHOH group in the Xe2 pocket in close proximity to the α heme site in this derivative. Additionally, UV–vis spectroscopy was used to characterize this and related wt and mutant Mb adducts. Importantly, our X-ray crystal structure of this Hb-nitrosoamphetamine complex represents the first crystal structure of a wild-type heme protein adduct of any amphetamine metabolite. Our results provide a framework for further studies of AmphNHOH/AmphNO interactions with Hb and Mb as viable processes that potentially contribute to the overall biological inorganic chemistry of amphetamine drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152, 174113 (2020)]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz, ensuring the exactness in the expansion limit. In addition, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green’s function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green’s function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green’s function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green’s function approach and other Green’s function approaches in the numerical exact limit.

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

Vanadium spin qubits as telecom quantum emitters in silicon carbide

Solid-state quantum emitters with spin registers are promising platforms for quantum communication, yet few emit in the narrow telecom band necessary for low-loss fiber networks. Here, we create and isolate near-surface single vanadium dopants in silicon carbide (SiC) with stable and narrow emission in the O band, with brightness allowing cavity-free detection in a wafer-scale material. In vanadium ensembles, we characterize the complex d 1 orbital physics in all five available sites in 4H-SiC and 6H-SiC. The optical transitions are sensitive to mass shifts from local silicon and carbon isotopes, enabling optically resolved nuclear spin registers. Optically detected magnetic resonance in the ground and excited orbital states reveals a variety of hyperfine interactions with the vanadium nuclear spin and clock transitions for quantum memories. Last, we demonstrate coherent quantum control of the spin state. These results provide a path for telecom emitters in the solid state for quantum applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

APS Science 2020 (Vol. 2)

The U.S. Department of Energy's Advanced Photn Source (APS) is one of the world’s most productive x-ray light source facilities. Each year, the APS provides high-brightness x-ray beams to a diverse community of more than 5,000 researchers in materials science, chemistry, condensed matter physics, the life and environmental sciences, and applied research. Researchers using the APS produce over 2,000 publications each year detailing impactful discoveries, and solve more vital biological protein structures than users of any other x-ray light source research facility. APS x-rays are ideally suited for explorations of materials and biological structures; elemental distribution; chemical, magnetic, electronic states; and a wide range of technologically important engineering systems from batteries to fuel injector sprays, all of which are the foundations of our nation’s economic, technological, and physical well-being. The APS occupies an 80-acre site on the Argonne campus, about 25 miles from downtown Chicago, Illinois. It shares a site with the Center for Nanoscale Materials and the Advanced Protein Characterization Facility.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

APS Science 2020 (Vol. 1)

The U.S. Department of Energy's Advanced Photon Source (APS) is one of the world’s most productive x-ray light source facilities. Each year, the APS provides high-brightness x-ray beams to a diverse community of more than 5,000 researchers in materials science, chemistry, condensed matter physics, the life and environmental sciences, and applied research. Researchers using the APS produce over 2,000 publications each year detailing impactful discoveries, and solve more vital biological protein structures than users of any other x-ray light source research facility. APS x-rays are ideally suited for explorations of materials and biological structures; elemental distribution; chemical, magnetic, electronic states; and a wide range of technologically important engineering systems from batteries to fuel injector sprays, all of which are the foundations of our nation’s economic, technological, and physical well-being. The APS occupies an 80-acre site on the Argonne campus, about 25 miles from downtown Chicago, Illinois. It shares a site with the Center for Nanoscale Materials and the Advanced Protein Characterization Facility.

25 ENERGY STORAGE↗
DOE OSTI2023

Thermal and Deposition Modeling Update for the Canister Deposition Field Demonstration

This report provides an update on the thermal and deposition modeling being performed in support of the Canister Deposition Field Demonstration (CDFD). The goal of the CDFD testing is to collect deposition measurements on the surface of the dry shielded canister (DSC) to aid in chloride-induced stress corrosion cracking (CISCC) research. Ideally, this testing will occur in a marine coastal environment, but at the time of this report, no official site has been selected. The CDFD plans to use the NUHOMS® Advanced Horizontal Storage Module – High Seismic (AHSM-HS) with a 32PTH2 canister. The spent nuclear fuel (SNF) assemblies will be mimicked with electrical heaters. Canisters are currently being outfitted with these heaters and tested at Sandia National Laboratories (SNL). Thermal modeling was conducted to ensure the electrical heaters are representative of the temperature distribution found within a storage system with SNF. Deposition models were also built to evaluate particulate deposition on SNF canisters. A preliminary site model was constructed to support a planned upcoming ambient aerosol characterization campaign.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Advanced Laboratory and Field Arrays: Debris Modeling, Detection,& Mitigation (Task 1)

The statement of project objectives for this task was: develop tools, methods and models to assess, and mitigate the risk of damage to MHK infrastructure from woody debris. Develop the capability to detect woody debris using sonar and/or physical methods for purposes of characterizing debris statistics in river (at UAF’s Tanana River Test Site) and near-shore wave (at Yakutat, AK) environments and to activate debris mitigation measures. Develop debris impact risk maps and tables using statistics on debris size, geometry, type, prevalence, mobility and location. Improve and apply the COUPi discrete element method (DEM) to develop models of debris movement and impact on MHK infrastructure to evaluate risk of damage, and interference, to operations from debris. The proposed final deliverable for the task was a set of tools or techniques for providing estimates of the probability of debris impact, and resulting impact forces, on MHK infrastructure as a function of debris size, type, wave regime, and current velocity. Such estimates are required to assess damage risks to operational MHK infrastructure.

13 HYDRO ENERGY↗