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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Radiological Surveys of 1600 km of In-Use Roads in Ichinoseki City, Japan Following the Fukushima Dai-ichi Reactor Accident - 17467

In March 2011, the Japanese Fukushima Dai-ichi nuclear reactor was damaged by a 9.0 magnitude earth quake and subsequent 15-meter tsunami. As a result of the nuclear reactor accident, radioactive material from the nuclear reactor and fuel storage pool (primarily radioactive iodine and cesium) was released to the atmosphere and carried by the wind as a plume that spread radioactive contamination across roughly 13,000 square kilometers of the countryside. Amec Foster Wheeler's Radiological Services and Engineering Group mobilized a team of Engineers and Operators to Japan to implement a radiological survey (scan) of roads located in Ichinoseki City, Iwate Prefecture, north of Fukushima, using three of Amec Foster Wheeler's Orion ScanPlotSM advanced radiological scanning systems. The survey was performed in less than two months while the roads were kept open for public use, and was conducted with motorized scooters and battery-assisted bicycles. The survey was performed with operational support from Obayashi, Inc., a large Japanese construction company headquartered in Tokyo. Over a seven-week period, the ScanPlotSM systems covered approximately 1,600 kilometers of roads within Ichinoseki City and surrounding areas of Iwate Prefecture. ScanPlotSM systems recorded GPS locations and radiation dose rate levels from Cs-137 on the road's surface at one-second increments during the survey and displayed the dose rate reading in micro-Sieverts per hour (μSv/h) on the back of the bicycle or motor scooter in real-time on a results monitor so that members of the public would be able to see real-time data. Radiological survey data was provided to Obayashi daily for development of survey result maps for the city. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

9. Support, Raft, Brim, and Skirt Pathing

The previous chapters discussed the primary path types in additive manufacturing: perimeter, inset, skeleton, skin, and infill. In addition to those distinct primary path types, regions of primary paths can be assigned secondary path types: support, raft, brim, and skirt. Support paths are used to enable the printing of features that would otherwise have nothing underneath to print atop, such as overhangs. Raft paths are used to level the build plate and provide a flat surface on which to construct the object. Brim toolpaths are used to increase the footprint of the object to improve bed adhesion and reduce first layer delamination. The last path type, the skirt, is used to prime the extruder at the start of the print. These four types of path regions are created using a combination of closed-loop, open-loop, and space-filling toolpaths. This chapter will discuss how to find and generate the pathing for each region.

Roschli, Alex↗
DOE OSTI2026

Investigation of coherence of niobium-based resonators enabled by a fast-sealing microwave cavity

Resonators and qubits with a niobium (Nb) base metal layer achieve some of the highest coherence times in superconducting quantum devices. The performance of such devices is often limited by loss associated with two-level systems, which are found primarily at material surfaces and interfaces. The metal-air (MA) interface is a major contributor to device loss. In this work, we develop a fast-sealing microwave cavity that enables devices to be placed under vacuum within five minutes of oxide removal, thereby significantly reducing the MA interface loss compared to common device processing and packaging approaches. Using coplanar stripline resonators, we demonstrate that devices sealed in such a cavity exhibit internal quality factors exceeding one million at single-photon power. After re-exposure to air, the devices show downward resonance frequency shifts and quality factor degradations, quantitatively consistent with a model of Nb oxide regrowth. The fast-sealing microwave cavity provides a practical and consistent method to mitigate MA interface loss and sustain high coherence in Nb devices, and establishes a controlled platform for studying metal oxide regrowth kinetics and dielectric properties, the understanding of which is critical to achieving high coherence in superconducting quantum devices.

Zhang, C. [Waterloo U., IQC; Waterloo U.]↗
DOE OSTI2021

Deep Learning Estimation of Daily Ground–Level NO 2 Concentrations from Remote Sensing Data

The limited number of nitrogen dioxide (NO 2 ) surface measurements calls for the development of highly accurate approaches to estimating surface NO 2 concentrations. In this study, we leverage a new satellite instrument, the TROPOspheric Monitoring Instrument (TROPOMI), along with other predictor variables, to estimate daily surface NO 2 concentrations over Texas in 2019. We use the deep convolutional neural network (Deep-CNN), an advanced deep learning algorithm, to obtain estimates and achieve a correlation coefficient (R) of 0.91, an index of agreement (IOA) of 0.95, and a mean absolute bias (MAB) of 1.75 ppb in surface NO 2 estimation. Additionally, we leverage a novel approach, SHapley Additive exPlanations (SHAP), to describe how Deep-CNN understands each predictor variable. The SHAP results show that the Deep-CNN model has an advanced understanding of the dataset, revealing that TROPOMI closely captures levels of NO 2 . In addition, we show the superiority of our Deep-CNN model at estimating surface NO 2 over other well-known machine learning and regression models in the field, including the support vector machines (SVM), random forest (RF), and multiple linear regression (MLR). Although SVM and RF show strong capabilities at estimating surface NO 2 concentrations, their accuracy is inferior to that of the Deep-CNN model, ranking second and third in model accuracy in this study. The MLR, however, shows a poor ability at NO 2 estimation and ranks last among all models. Furthermore, testing the impact of sample size on model performance, we also show that, compared to other models, Deep-CNN needs more samples to trigger its strength at surface NO 2 estimation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Exploring Electrocatalysis of Methane on Transition Metal Surfaces (Final Technical Report)

The original primary objective of this project focused on detailed and systematic molecular-level mechanistic studies of low-temperature (~100 °C) electrochemical (EC) direct methane-to-methanol (DMTM) conversion on selected transition metal surfaces. The latter include PtRu, PdAu, and NiCu electrocatalysts. Specifically, the proposed studies aimed to test a bifunctional hypothetical DMTM reaction mechanism on these electrocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

ScO x rich surface terminations on lanthanide scandate nanoparticles

We report that the lanthanide scandate materials are widely used substrates for thin film growth and the potential applications of the LnScO 3 materials continue to grow with the recent ability to synthesize them as cuboidal faceted nanoparticles. A comprehensive understanding of the surface structure and chemistry of these oxides is essential for their informed application, either as single crystal or high surface area nanoparticle substrates. Here the {100} pseudocubic surfaces of LnScO 3 (Ln = La, Nd, Sm, Gd) nanoparticles were examined with aberration-corrected electron microscopy and higher-level density functional theory to reveal ScO x rich terminations across all investigated surfaces. Mixed terminations of single and double layer nature were observed, indicating the presence of multiple domains at the surface and introducing the possibility of synthetically controlling the surface reconstruction in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Leveling of Polymer Grating Structures upon Heating: Dimension Dependence on the Nanoscale and the Effect of Antiplasticizers

The transition temperatures of nanoscale polymeric films are measured from a leveling experiment where a designed nanostructure is heated from below. Surface tension forces drive the relaxation of the polymeric features, allowing direct measurement of the critical temperature of collapse, T-flow and indirect measurement of the glass transition temperature, T-G. Small-angle X-ray scattering and atomic force microscopy are used to follow the leveling dynamics, whereas a mathematical model for the momentum balance is implemented to extract the viscosity of the polymer film as a function of temperature. Our methodology is illustrated in the context of films of poly(methyl methacrylate) that are patterned via nanoimprint lithography into dense gratings. We study how the glass transition temperature and the critical temperature of collapse vary as a function of the film size and the inclusion of the antiplasticizer, tris(2-chloropropyl) phosphate. The grating periods are varied consistently between 80 and 240 nm, whereas the antiplasticizer concentrations are 1, 3, 5, and 10 wt %. The solution of the momentum balance allows the detailed correlation between stresses, curvature, heating, and shear rates during leveling. We found that both temperatures, T-G and T-flow, decrease as the film size decreases or as the concentration of the antiplasticizer increases. In addition, antiplasticizer concentrations between 3 and 5 wt % stabilize the size dependence of T-flow. We show that the nature of the antiplasticizer is effectively to increase the low-temperature viscosity of the film. However, during leveling, the antiplasticized film sustains its curvature, thereby driving a sudden relaxation, once T-G is reached, and increasing the possibilities of defects.

glass transition↗
DOE OSTI2015

Al capping layers for nondestructive x-ray photoelectron spectroscopy analyses of transition-metal nitride thin films

X-ray photoelectron spectroscopy (XPS) compositional analyses of materials that have been air exposed typically require ion etching in order to remove contaminated surface layers. However, the etching step can lead to changes in sample surface and near-surface compositions due to preferential elemental sputter ejection and forward recoil implantation; this is a particular problem for metal/gas compounds and alloys such as nitrides and oxides. Here, the authors use TiN as a model system and compare XPS analysis results from three sets of polycrystalline TiN/Si(001) films deposited by reactive magnetron sputtering in a separate vacuum chamber. The films are either (1) air-exposed for ≤10 min prior to insertion into the ultrahigh-vacuum (UHV) XPS system; (2) air-exposed and subject to ion etching, using different ion energies and beam incidence angles, in the XPS chamber prior to analysis; or (3) Al-capped in-situ in the deposition system prior to air-exposure and loading into the XPS instrument. The authors show that thin, 1.5–6.0 nm, Al capping layers provide effective barriers to oxidation and contamination of TiN surfaces, thus allowing nondestructive acquisition of high-resolution core-level spectra representative of clean samples, and, hence, correct bonding assignments. The Ti 2p and N 1s satellite features, which are sensitive to ion bombardment, exhibit high intensities comparable to those obtained from single-crystal TiN/MgO(001) films grown and analyzed in-situ in a UHV XPS system and there is no indication of Al/TiN interfacial reactions. XPS-determined N/Ti concentrations acquired from Al/TiN samples agree very well with Rutherford backscattering and elastic recoil analysis results while ion-etched air-exposed samples exhibit strong N loss due to preferential resputtering. The intensities and shapes of the Ti 2p and N 1s core level signals from Al/TiN/Si(001) samples do not change following long-term (up to 70 days) exposure to ambient conditions, indicating that the thin Al capping layers provide stable surface passivation without spallation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cosmogenic 10 Be in pyroxene: laboratory progress, production rate systematics, and application of the 10 Be– 3 He nuclide pair in the Antarctic Dry Valleys

Here, we present cosmogenic- 10 Be and cosmogenic- 3 He data from Ferrar dolerite pyroxenes in surficial rock samples and a bedrock core from the McMurdo Dry Valleys, Antarctica, with the goal of refining the laboratory methods for extracting beryllium from pyroxene, further estimating the 10 Be production rate in pyroxene and demonstrating the applicability of 10 Be– 3 He in mafic rock. The ability to routinely measure cosmogenic 10 Be in pyroxene will open new opportunities for quantifying exposure durations and Earth surface processes in mafic rocks. We describe scalable laboratory methods for isolating beryllium from pyroxene, which include a simple hydrofluoric acid leaching procedure for removing meteoric 10 Be and the addition of a pH 8 precipitation step to reduce the cation load prior to ion exchange chromatography. 10 Be measurements in pyroxene from the surface samples have apparent 3 He exposure ages of 1–6 Myr. We estimate a spallation production rate for 10 Be in pyroxene, referenced to 3 He, of 3.6 ± 0.2 atoms g –1 yr –1 . 10 Be and 3 He measurements in the bedrock core yield initial estimates for parameters associated with 10 Be and 3 He production by negative-muon capture ($f_{10}^{*}$ = 0.00183 and $f_{3}^{*}f_{C}f_{D}$ = 0.00337). Next, we demonstrate that the 10 Be– 3 He pair in pyroxene can be used to simultaneously resolve erosion rates and exposure ages, finding that the measured cosmogenic-nuclide concentrations in our surface samples are best explained by 2–8 Myr of exposure at erosion rates of 0–35 cm Myr –1 . Finally, given the low 10 Be in our laboratory blanks (average of 5.7 × 10 3 atoms), the reported measurement precision, and our estimated production rate, it should be possible to measure 2 g samples with 10 Be concentrations of 6 × 10 4 and 1.5 × 10 4 atoms g –1 with 5 % and 15 % uncertainty, respectively. With this level of precision, Last Glacial Maximum to Late Holocene surfaces can now be dated with 10 Be in pyroxene. Application of 10 Be in pyroxene, alone or in combination with 3 He, will expand possibilities for investigating glacial histories and landscape change in mafic rock.

58 GEOSCIENCES↗
DOE OSTI2016

Small CaH{sub 2} Moderated Thermal Reactor for Surface Power Generation I: Conceptual Design

National Aeronautics and Space Administration (NASA) published 'Journey to Mars' on October 8, 2015, stating their plan to send human to Mars for exploration, scientific research and colonization of Mars. Mission time on Martian surface is supposed to be ∼1 year, therefore, a surface power generation system is required for human habitation on Mars. Even though solar power and chemical battery have been used for the past missions, the former cannot generate power during month-scale dust storm on Mars, and the latter is not reliable for long-term use under a cold environment. On the other hand, nuclear power provides stable power even on Mars surface and, since kilowatt class power system is required in the planned mission, a fission power system is better than a radioisotope battery. An 8-year operation is required for the Mars surface power generation system with electrical power of 10 to 100 kWe and specific power of >5 We/kg, which means the system weight needs to be below 2000 kg in the case of 10 to 100 kWe system. In the current study, stretch goals for surface fission power system were set as follows: electric power of 20 kWe and total system weight below 1000 kg. In addition, nuclear security and critical safety are essential features for the surface fission power system considering launch accidents. A sufficient level of nuclear security is needed to prevent terrorists from obtaining nuclear materials even the reactor falls in a geographic area dominated by terrorists. From this view point, it is preferable not to use highly enriched uranium with a space reactor that can be diverted to nuclear weapons. Also, a nuclear reactor core should not reach criticality during a launch accident where the reactor core can be compressed by collision with sea or land. A novel concept of surface power reactor system that satisfies the above requirements is proposed in the current study. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗
DOE OSTI2013

Molecular Basis for Microbial Adhesion and Geochemical Surface Reactions: A Study Across Scales

Computational chemistry was used to help provide a molecular level description of the interactions of Gram-negative microbial membranes with subsurface materials. The goal is to develop a better understanding of the molecular processes involved in microbial metal binding, microbial attachment to mineral surfaces, and, eventually, oxidation/reduction reactions (electron transfer) that can occur at these surfaces and are mediated by the bacterial exterior surface. The project focused on the interaction of the outer microbial membrane, which is dominated by an exterior lipopolysaccharide (LPS) portion, of Pseudomonas aeruginosa with the mineral goethite and with solvated ions in the environment. This was originally a collaborative project with T.P. Straatsma and B. Lowery of the Pacific Northwest National Laboratory. The University of Alabama effort used electronic structure calculations to predict the molecular behavior of ions in solution and the behavior of the sugars which form a critical part of the LPS. The interactions of the sugars with metal ions are expected to dominate much of the microscopic structure and transport phenomena in the LPS. This work, in combination with the molecular dynamics simulations of Straatsma and the experimental electrochemistry and microscopy measurements of Lowry, both at PNNL, is providing new insights into the detailed molecular behavior of these membranes in geochemical environments. The effort at The University of Alabama has three components: solvation energies and structures of ions in solution, prediction of the acidity of the critical groups in the sugars in the LPS, and binding of metal ions to the sugar anions. An important aspect of the structure of the LPS membrane as well as ion transport in the LPS is the ability of the sugar side groups such as the carboxylic acids and the phosphates to bind positively charged ions. We are studying the acidity of the acidic side groups in order to better understand the ability of these groups to bind metal ions. We need to understand the solvation properties of the metal ions in solution and their ability to bind not only to the sugars but to proteins and to other anions. Our goal is then to be able to predict the ability of the side groups to bind metal ions. One result from the earlier molecular dynamics simulations is the exclusion of water from the inner hydrophobic part of the membrane. We thus need to investigate the binding of the cations in media with different dielectric constants.

58 GEOSCIENCES↗
DOE OSTI2017

Revealing Anisotropic Spinel Formation on Pristine Li- and Mn-Rich Layered Oxide Surface and Its Impact on Cathode Performance

Surface properties of cathode particles play important roles in the transport of ions and electrons and they may ultimately dominate cathode's performance and stability in lithium-ion batteries. Through the use of carefully prepared Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 crystal samples with six distinct morphologies, surface transition-metal redox activities and crystal structural transformation are investigated as a function of surface area and surface crystalline orientation. Complementary depth-profiled core-level spectroscopy, namely, X-ray absorption spectroscopy, electron energy loss spectroscopy, and atomic-resolution scanning transmission electron microscopy, are applied in the study, presenting a fine example of combining advanced diagnostic techniques with a well-defined model system of battery materials. Here, we report the following findings: (1) a thin layer of defective spinel with reduced transition metals, similar to what is reported on cycled conventional secondary particles in the literature, is found on pristine oxide surface even before cycling, and (2) surface crystal structure and chemical composition of both pristine and cycled particles are facet dependent. Oxide structural and cycling stabilities improve with maximum expression of surface facets stable against transition-metal reduction. Finally, the intricate relationships among morphology, surface reactivity and structural transformation, electrochemical performance, and stability of the cathode materials are revealed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lorentzian contours for tree-level string amplitudes

We engineer compact contours on the moduli spaces of genus-zero Riemann surfaces that achieve analytic continuation from Euclidean to Lorentzian worldsheets. These generalized Pochhammer contours are based on the combinatorics of associahedra and make the analytic properties of tree-level amplitudes entirely manifest for any number and type of external strings. We use them in practice to perform first numerical computations of open and closed string amplitudes directly in the physical kinematics for n=4,5,6,7,8,9 n = 4 , 5 , 6 , 7 , 8 , 9 . We provide a code that allows anyone to do such computations.

Physics↗
DOE OSTI2024

Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

We study the ultrafast time evolution of cyclobutanone excited to the singlet n → Rydberg state through non-adiabatic surface-hopping simulationsperformed at extended multi-state complete active space second-order perturbation (XMS-CASPT2) level of theory. These dynamics predict relaxation to the ground-state with a timescale of 822 ± 45 fs with minimal involvement of the triplets. The major relaxation path to the ground-state involves a three-state degeneracy region and leads to a variety of fragmented photoproducts. We simulate the resulting time-resolved electron-diffraction spectra, which track the relaxation of the excited state and the formation of various photoproducts in the ground state.

Chemistry↗
DOE OSTI2024

Accurately constituting robust interfaces for high-performance high-energy lithium metal batteries

High-energy lithium metal batteries (LMBs) have received ever-increasing interest. Among them, coupling lithium metal (Li) with nickel-rich material, LiNi x Mn y Co z O 2 (NMCs, x ≥ 0.6, x + y + z = 1), is promising because Li anodes enable an extremely high capacity (∼3860 mA h g −1 ) and the lowest redox potential (−3.04 V vs. standard hydrogen electrode), while NMCs can achieve a much higher capacity of ∼200 mA h g −1 and lower cost than those of LiCoO 2 . However, the resultant Li‖NMC cells have been hindered from commercialization due to a series of challenges related to the interface stability of both Li anodes and NMC cathodes. Specifically, Li anodes suffer from Li dendritic growth and the formation of solid electrolyte interphase (SEI), while NMC cathodes suffer from the formation of cathode electrolyte interphase (CEI) and other interface-related issues, including transition metal dissolution, oxygen release, cracking, and so on. To tackle these issues, recently, two sister techniques, atomic and molecular layer deposition (ALD and MLD), have emerged and exhibit tremendous capabilities to accurately constitute robust interfaces to achieve high-performance Li‖NMC LMBs. They can uniquely develop uniform and conformal films as surface coatings of LMBs in a precisely controllable mode at the atomic/molecular level, while proceeding with film deposition at low temperatures (e.g., ≤250 °C). In this Feature Article, we review the latest research progress in developing novel surface coatings via ALD and MLD for Li‖NMC LMBs and discuss outcomes for pursuing high performance.

25 ENERGY STORAGE↗
DOE OSTI2015

Non-Kondo-like electronic structure in the correlated rare-earth hexaboride Y b B 6

Here, we present angle-resolved photoemission studies on the rare-earth-hexaboride YbB 6 , which has recently been predicted to be a topological Kondo insulator. Our data do not agree with the prediction and instead show that YbB 6 exhibits a novel topological insulator state in the absence of a Kondo mechanism. We find that the Fermi level electronic structure of YbB 6 has three 2D Dirac cone like surface states enclosing the Kramers’s points, while the f orbital that would be relevant for the Kondo mechanism is ~1 eV below the Fermi level. Our first-principles calculation shows that the topological state that we observe in YbB 6 is due to an inversion between Yb d and B p bands. These experimental and theoretical results provide a new approach for realizing novel correlated topological insulator states in rare-earth materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Mercury Dispersion Modeling and Purge Ventilation Stack Height Determination for SDUs

The SRNL Atmospheric Technologies Group performed an analysis to determine the minimum stack height necessary to avoid exceedance of the ACGIH (American Conference of Governmental Industrial Hygienists) 15-minute Short-Term Exposure Limit (STEL) and 8-hour Time Weighted Average (TWA) ambient standards for worst case hazardous chemical emissions from the Z-Area Mega SDUs. The American Meteorological Society/Environmental Protection Agency Regulatory Model (AERMOD) was used as the dispersion modeling tool for this analysis. Receptors were placed to represent the breathing level concentrations that workers might have, placed 6-ft above the working surface (ground or SDU tank surface). Based on the analysis conducted, the minimum SDU exhaust release height to avoid exceeding STEL and TWA is 6 feet above the SDU roof level for flow rates between 300 and 1200 cfm. The configuration of Mega SDUs, while large structures, do not produce an aerodynamic wake that impacts the stack releases and causes exceedances to the worker exposure limits.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗