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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

The state of Fe in the lunar regolith and its relationship to the spectral reflectance properties of the moon

Space weathering may have altered the surfaces of airless bodies such as asteroids and the moon, and effectively shock-darkened their surfaces, resulting in much lower reflectance and shallower absorption bands compared to those of simple, comminuted, and powdered rocks produced in the laboratory. Studies of lunar samples from the Apollo missions have led to the suggestion that these reflection properties are inherent to the fine-grained regolith which has recorded a wide variety of shock-metamorphic effects. In particular, the lunar soil (i.e., that part of the regolith with grain sizes below 1 mm) contains native Fe in quantities above those present in the rocks from which the soil was formed. The origin and nature of the native Fe in the soil is addressed, and speculations concerning its effects upon the soil's optical properties are presented. Portions of this discussion draw heavily from earlier papers by our research group.

Taylor, Lawrence A.↗
DOE OSTI2018

Quantifying the Thermodynamics of Ligand Binding to CsPbBr 3 Quantum Dots

Abstract Cesium lead halide perovskites are an emerging class of quantum dots (QDs) that have shown promise in a variety of applications; however, their properties are highly dependent on their surface chemistry. To this point, the thermodynamics of ligand binding remain unstudied. Herein, 1 H NMR methods were used to quantify the thermodynamics of ligand exchange on CsPbBr 3 QDs. Both oleic acid and oleylamine native ligands dynamically interact with the CsPbBr 3 QD surface, having individual surface densities of 1.2–1.7 nm −2 . 10‐Undecenoic acid undergoes an exergonic exchange equilibrium with bound oleate ( K eq =1.97) at 25 °C while 10‐undecenylphosphonic acid undergoes irreversible ligand exchange. Undec‐10‐en‐1‐amine exergonically exchanges with oleylamine ( K eq =2.52) at 25 °C. Exchange occurs with carboxylic acids, phosphonic acids, and amines on CsPbBr 3 QDs without etching of the nanocrystal surface; increases in the steady‐state PL intensities correlate with more strongly bound conjugate base ligands.

Smock, Sara R.↗
DOE OSTI2016

AmeriFlux US-SO2 Sky Oaks- Old Stand

This is the AmeriFlux version of the carbon flux data for the site US-SO2 Sky Oaks- Old Stand. Site Description - The Sky Oaks Old site is located near the Sky Oaks Field station, owned and operated by San Diego State University. Chaparral vegetation, associated with a Mediterranean climate, covers nearly half of the rough and rocky terrain. Precipitation is almost exclusively confined to the winter months. During the summer and early fall, hot and dry Santa Ana winds from the northeast bring desert heat to the site. A high intensity natural wildfire occurred in July of 2003. The stand age at the time of the wildfire was 80 years old, following an early wildfire poorly characterized. Following the 2003 wildfire, most native chaparral began to regrow from root stocks reaching a height of 1.0 m in 2008.

Oechel, Walt↗
NASA NTRSDate not supplied

Environmental and Polarization Characterizations of E-Beam Plasma-Based AlF 3 -Passivated Aluminum Mirrors for Astronomical Telescopes

Astronomical space telescopes to study astrophysical phenomena from the far ultraviolet (FUV) to the near infrared (NIR) will require mirror coatings with high reflectance over this entire spectral region. While coatings for the optical and NIR part of the spectrum are fairly well developed with proven performance, the FUV range has presented significant challenges, particularly below 120nm. Recent developments in electron-beam (e-Beam) generated plasma treatment in a SF 6 environments has enabled the effective passivation of aluminum (Al) coatings for applications in the FUV, by native oxide removal and the formation of a AlF 3 passivation layer which could be tuned to any desired AlF 3 thickness. These results have been produced through a collaboration between the Goddard Space Flight Center (GSFC) and the Naval Research Laboratory (NRL). The passivation experiments have been carried out using the Large Area Plasma Processing System (LAPPS) at NRL using bare aluminum samples and provided by the coating group at GSFC. This novel procedure has demonstrated improved Al mirrors with state-of-the-art FUV reflectivity (e.g. R=91% at 121.6nm). In this paper, we will be reporting on environmental testing, micro-roughness, as well as polarization studies of these E-beam treated samples. These characterizations are being done in order to advance the Technology Readiness Level (TRL) for these Al+AlF 3 mirror coatings produced at LAPPS. The ultimate goal is to demonstrate the promise of using this coating technology to deliver reflectance performance plus stability and uniformity over a large area for a future IR/O/UV space telescope observatory.

FUV reflectance↗
DOE OSTI2025

Thioesters Support Efficient Protein Biosynthesis by the Ribosome

Thioesters are critical chemical intermediates in numerous extant biochemical reactions and are invoked as key reagents during prebiotic peptide synthesis on an evolving Earth. Here we asked if a thioester could replace the native oxo-ester in acyl-tRNA substrates during protein biosynthesis by the ribosome. We prepared 3'-thio-3'-deoxyadenosine triphosphate in 10 steps from xylose and demonstrated that it is an effective substrate for the Escherichia coli CCA-adding enzyme, which appends 3'-thio-3'-deoxyadenosine to truncated tRNAs ending with 3'-CC. Using a variety of aminoacyl-tRNA synthetases, flexizymes, or a direct thioester exchange reaction, we prepared a suite of 3'-thio-tRNAs acylated with α- and non-α-amino acids. All were recognized and utilized by wild-type E. coli ribosomes during in vitro translation reactions to generate oligopeptides in yields commensurate with native oxo-ester tRNAs. These results indicate that thioester intermediates widely used in Nature can be co-opted to support the incorporation of natural α-amino acids as well as noncanonical monomers by the extant translational machinery for sequence-defined polymer synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Quantifying the Thermodynamics of Ligand Binding to CsPbBr 3 Quantum Dots

We report that cesium lead halide perovskites are an emerging class of quantum dots (QDs) that have shown promise in a variety of applications; however, their properties are highly dependent on their surface chemistry. To this point, the thermodynamics of ligand binding remain unstudied. 1 H NMR methods are used to quantify the thermodynamics of ligand exchange on CsPbBr 3 QDs. Both oleic acid and oleylamine native ligands dynamically interact with the CsPbBr 3 QD surface, having individual surface densities of 1.2–1.7 nm –2 . 10-Undecenoic acid undergoes an exergonic exchange equilibrium with bound oleate (K eq = 1.97) at 25 °C while 10-undecenylphosphonic acid undergoes an irreversible ligand exchange. Undec-10-en-1-amine exergonically exchanges with oleylamine (K eq = 2.52) at 25 °C. Finally, exchange occurs with carboxylic acids, phosphonic acids, and amines on CsPbBr 3 QDs without etching the nanocrystal surface; increases in steady-state PL intensities are correlated with more strongly bound conjugate base ligands.

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

Probing elemental speciation in hydrochar produced from hydrothermal liquefaction of anaerobic digestates using quantitative X-ray diffraction

Valorization of hydrochar, a solid byproduct from hydrothermal liquefaction (HTL) of anaerobically-digested agriculture wastes (digestates), requires fundamental knowledge of elemental speciation. This study investigated the effects of reaction temperatures (320–360 °C), digestate pH (3.5–8), and digestate cellulose-to-lignin ratios (0.2–1.8) on the speciation (chemical form) and composition of organics and inorganics in hydrochars produced during hydrothermal treatment. Quantitative X-ray diffraction (XRD) method was the primary technique used to characterize hydrochars. The comprehensive XRD pattern processing including the Rietveld refinement protocols demonstrated that the organic phase was comprised of mostly crystalline monocyclic, heterocyclic, and polycyclic aromatics with diverse aliphatic and aromatic substituents, while the inorganic mineral phase consisted of calcium-phosphates, magnesium-phosphates, calcium-carbonates, and magnesium-carbonates. Further, XRD results were validated by the elemental yields of products and the distribution of chemical functionalities measured using solid-state nuclear magnetic resonance (NMR) spectroscopy. The characterization data were used to evaluate proposed mechanistic pathways using compositional analysis of biocrude and aqueous-phase coproducts. Mechanistic pathways developed in the study suggested that benzoic acids, phenols, benzaldehydes, phenolic aldehydes, α-dicarbonyls, and α-hydroxycarbonyls were responsible for the precipitation of organics through various reactions depending on operating conditions. Meanwhile, the formation of inorganic compounds appeared to be consistently represented by reactions including dehydration, hydrolysis, endergonic reduction, and structure rearrangement of native minerals in the digestates. This study provides basic knowledge needed to create and assess potential elemental speciation pathways. In addition, the results of the study facilitate the specification of process conditions to optimize targeted utilization routes of hydrochar for more economically-feasible and sustainable HTL processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Two Decades of Laccases: Advancing Sustainability in the Chemical Industry

Given the current state of environmental affairs and that our future on this planet as we know it is in jeopardy, research and development into greener and more sustainable technologies within the chemical and forest products industries is at its peak. The need for environmentally benign practices is propelling new green processes, given the global scale of these industries. These challenges are also impacting academic research and our reagents of interest are laccases. Furthermore, these enzymes are employed in a variety of biotechnological applications due to their native function as catalytic oxidants. They are about as green as it gets when it comes to chemical processes, requiring O 2 as their only co-substrate and producing H 2 O as the sole by-product. The following account will review our twenty year journey on the use of these enzymes within our research group, from their initial use in biobleaching of kraft pulps and for fiber modification within the pulp and paper industry, to their current application as green catalytic oxidants in the field of synthetic organic chemistry.

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

High-Temperature 2D Optical Relaxation Visualizes Enhanced Oxygen Exchange Kinetics at Metal-Mixed Conducting Oxide Interfaces

Solid-state heterointerfaces are of interest for emergent local behavior that is distinct from either bulk parent compound. One technologically relevant example is the case of mixed ionic/electronic conductor (MIEC)–metal interfaces, which play an important role in electrochemistry. Metal–MIEC composite electrodes can demonstrate improved catalytic activity vs single-phase MIECs, improving fuel cell efficiency. Similarly, MIEC surface reaction kinetics are often evaluated using techniques that place metal current collectors in contact with the surface under evaluation, potentially altering the response vs the native surface. Here, techniques enabling direct and local in situ observation of the behavior at and around such heterointerfaces are needed. Here, we develop a spatially resolved optical transmission relaxation (2D-OTR) method providing continuous evaluation of local, high-temperature, controlled atmosphere defect kinetics across a ~1 cm2 sample area simultaneously in a contact-free manner. We apply it to observe the spatial variance of oxygen incorporation and evolution rates at ~525–620 °C, in response to step changes in oxygen partial pressure, on MIEC SrTi 0.65 Fe 0.35 O 3–x films as a function of distance from porous Pt and Au layers. Using this model geometry, we find significant enhancements in kinetics adjacent to the metals that decay over a few millimeter distance. To extract kinetic parameters, we fit the short-term optical data (initial portion of relaxations) with an exponential decay function appropriate for surface-exchange-limited kinetics, yielding apparent surface exchange coefficients (k chem ) with spatial resolution, decreasing with distance from the metal. To understand the kinetic processes governing the complete (long-term) optical relaxations, we performed COMSOL simulations, which demonstrated that a combination of laterally varying k chem and in-plane diffusion controls the observed kinetics over the full time range. Further support for spatially varying kchem comes from demonstrations of changing surface and bulk chemistry vs distance from the metal–MIEC interface, by X-ray photoelectron and optical absorption spectroscopies, respectively. Although microporous Pt and Au are not excellent electrodes in isolation, both metals exert a synergistic effect on the oxygen surface exchange rate in the presence of the mixed conducting film.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

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

Invasive Plant Management Plan for the Oak Ridge Reservation

Invasive non-native plant species have become one of the greatest ecological threats across the country and around the world. Actively managing incursions of invasive plants is crucial to maintaining ecosystems, protecting natural resources, and ensuring proper function of facilities and their support infrastructures, power lines and other utility rights-of-way (ROWs), communications structures, roadways, and waterways. Invasive plants can threaten cultural resources, public and private properties, forests, wetlands, and other natural areas through increased risks of fire and storm damage, as well as decrease native plant diversity, particularly disrupting vital habitats of threatened and endangered species, both plant and animal. In 2000, the Federal Plant Protection Act came into effect. Under this Act, federal agencies are required to develop and coordinate an undesirable plants management program for control of invasive plants on federal lands under each agency’s respective jurisdiction. The agency must adequately fund the undesirable plants management program using an Integrated Pest Management Plan. Additionally, each agency is required to implement cooperative agreements with local and state agencies, as well as other federal agencies, to manage undesirable plants on federal lands under the agency’s jurisdiction. The US Department of Energy (DOE) takes its responsibility for addressing invasive and undesirable plant issues very seriously. Many DOE sites have programs to control invasive pest plant species. DOE has taken a proactive stance toward invasive plant control, and the Invasive Plant Management Plan— created to meet regulatory requirements of federal laws, executive orders, presidential memos, contracts, and agreements on DOE’s Oak Ridge Reservation (ORR)—has been in effect since 2004. This document represents the second revision of this plan.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Effect of image resolution on automated classification of chest X-rays

Deep learning (DL) models have received much attention lately for their ability to achieve expert-level performance on the accurate automated analysis of chest X-rays (CXRs). Recently available public CXR datasets include high resolution images, but state-of-the-art models are trained on reduced size images due to limitations on graphics processing unit memory and training time. As computing hardware continues to advance, it has become feasible to train deep convolutional neural networks on high-resolution images without sacrificing detail by downscaling. This study examines the effect of increased resolution on CXR classification performance. We used the publicly available MIMIC-CXR-JPG dataset, comprising 377,110 high resolution CXR images for this study. We applied image downscaling from native resolution to 2048 × 2048 pixels, 1024 × 1024 pixels, 512 × 512 pixels, and 256 × 256 pixels and then we used the DenseNet121 and EfficientNet-B4 DL models to evaluate clinical task performance using these four downscaled image resolutions. We find that while some clinical findings are more reliably labeled using high resolutions, many other findings are actually labeled better using downscaled inputs. We qualitatively verify that tasks requiring a large receptive field are better suited to downscaled low resolution input images, by inspecting effective receptive fields and class activation maps of trained models. Lastly, we show that stacking an ensemble across resolutions outperforms each individual learner at all input resolutions while providing interpretable scale weights, indicating that diverse information is extracted across resolutions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

CACTI: Best Estimate Aerosol Size Distribution by airborne measurements

These data were collected during the Cloud, Aerosol, and Complex Terrain Interactions (CACTI; https://www.arm.gov/research/campaigns/amf2018cacti ) field campaign in the Sierras de Córdoba mountain range of north-central Argentina as part of ARM Aerial Facility (AAF) deployment. The ARM Aerial Facility Gulfstream-1 was operated from Las Higueras Airport (IATA: RCU, ICAO: SAOC), Río Cuarto, Córdoba, Argentina, for the Intensive Observation Period (IOP) from Nov. 1 through Dec. 15, 2018. The G-1 aircraft performed 22 research flights over the first ARM Mobile Facility (AMF1) location in the Sierras de Córdoba mountain range to measure atmospheric state and turbulence, cloud water content and droplet size distributions, aerosol precursor gases, aerosol chemical composition and size distributions. The current data set presents Best Estimate Aerosol Size Distribution: a merged aerosol size distribution composed of the data from 5 sensors; three aerosol spectrometers: Scanning Mobility Particle Sizer (SMPS), Ultra-High Sensitivity Aerosol Spectrometer (UHSAS), and Passive Cavity Aerosol Spectrometer (PCASP); and two cloud probes: Cloud Aerosol Spectrometer (CAS) and Fast Cloud Droplet Probe (FCDP). The SMPS data were interpolated to 1 second from “native” time resolution of about 64 second to match all other probes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Hybrid biophysical systems for atmospheric CO 2 capture

Negative emissions technologies will be essential for limiting anthropogenic global temperature increases to 2 °C in the later years of the 21st century. Carbonic anhydrase (CA) metalloenzymes catalyze the otherwise slow conversion of CO 2 into carbonic acid (H 2 CO 3 ), suggesting their utility in the rapid hydration and downstream capture of dissolved CO 2 in aqueous media for a variety of CO 2 capture methods, such as thermal and pH swings and mineralization. The possibility of driving the rapid capture of CO 2 by catalyzing the CO 2 hydration bottleneck carries real potential for realizing efficient direct air capture (DAC) and direct ocean capture (DOC) systems. However, scaled application of CAs will be dependent on some way of economically sourcing the enzymes at volumes relevant to scaled DAC/DOC operations. In this perspective, we consider the prospect of catalyzing CO 2 hydration using a CA that is bound to the outer membrane of a cyanobacterial host, engineered constructs we call CyCAMs. Coupling extracellular CA expression to a marine, photosynthetic cyanobacterial host results in a CO 2 hydration catalyst that is continuously refreshed during the bacterial growth cycle, without the need for enzyme purification or harvesting steps. In the case of marine cyanobacteria, sunlight and the solutes native to seawater provide the respective energy, nutrients and sources of inorganic carbon essential to maintaining the bacterial population. We consider the potential impact of CA-mediated CO 2 hydration on a variety of DAC processes, with CO 2 mineralization explored as a primary use case.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Initial Testing of the Microscopic Depletion Implementation in the MAMMOTH Reactor Physics Application

Present and new nuclear fuels that will be tested at the Transient Reactor Test (TREAT) facility will be analyzed with the MAMMOTH reactor physics application, currently under development, at Idaho National Laboratory. MAMMOTH natively couples the BISON, RELAP-7, and Rattlesnake applications within the MOOSE framework. This system allows the irradiation of fuel from beginning of life in a nuclear reactor until it is placed in TREAT for fuel testing within the same analysis mesh and, thus, retaining a very high level of resolution and fidelity. The calculation of the isotopic distribution in fuel requires the solution to the decay and transmutation equations coupled to the neutron transport equation. The Chebyshev Rational Approximation Method (CRAM) is the current state-of-the-art in the field, as was chosen to be the solver for the decay and transmutation equations. This report shows that the implementation of the CRAM solver within MAMMOTH is correct with various analytic benchmarks for decay and transmutation of nuclides. The results indicate that the solutions with CRAM order 16 achieve the level of precision of the benchmark. The CRAM solutions show little sensitivity to the time step size and consistently produce a high level of accuracy for isotopic decay for time steps of 1x10^11 years. Comparisons to DRAGON5 with 297 isotopes yield comparable results, but some differences need to be further analyzed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Thermodynamic consequences of Tyr to Trp mutations in the cation–π-mediated binding of trimethyllysine by the HP1 chromodomain

Evolution has converged on cation–p interactions for recognition of quaternary alkyl ammonium groups such as trimethyllysine (Kme3). While computational modelling indicates that Trp provides the strongest cation–p interaction of the native aromatic amino acids, there is limited corroborative data from measurements within proteins. Herein we investigate a Tyr to Trp mutation in the binding pocket of the HP1 chromodomain, a reader protein that recognizes Kme3. Binding studies demonstrate that the Trpmediated cation–p interaction is about -5 kcal mol -1 stronger, and the Y24W crystal structure shows that the mutation is not perturbing. Quantum mechanical calculations indicate that greater enthalpic binding is predominantly due to increased cation–π interactions. NMR studies indicate that differences in the unbound state of the Y24W mutation lead to enthalpy–entropy compensation. These results provide direct experimental quantification of Trp versus Tyr in a cation–π interaction and afford insight into the conservation of aromatic cage residues in Kme3 reader domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Origins of Line Defects in Self-Reacting Friction Stir Welds and Their Impact on Weld Quality

Friction stir welding (FSWing) is a solid state joining technique which reduces the occurrence of typical defects formed in fusion welds, especially of highly alloyed metals. Although the process is robust for aluminum alloys, occasional reductions in the strength of FSWs have been observed. Shortly after the NASA-MSFC implemented a variation of FSW called self-reacting (SR), low strength properties were observed. At that time, this reduction in strength was attributed to a line defect. At that time, the limited data suggested that the line defect was related to the accumulation of native oxides that form on the weld lands and faying surfaces. Through a series of improved cleaning methods, tool redesign, and process parameter modifications, the reduction in the strength of the SR-FSWs was eliminated. As more data has been collected, the occasional reduction in the strength of SR-FSW still occurs. These occasional reductions indicate a need to reexamine the underlying causes. This study builds off a series of self reacting (SR)-FSWs that were made in 3 different thickness panels of AA2219 (0.95, 1.27 and 1.56 cm) at 2 different weld pitches. A bead on plate SR-FSW was also made in the 1.56 cm thick panel to understand the contribution of the former faying surfaces. Copper tracer studies were used to understand the flow lines associated with the weld tool used. The quality of the SR-FSWs was evaluated from tensile testing at room temperature. Reductions in the tensile strength were observed in some weldments, primarily at higher weld pitch or tool rotations. This study explores possible correlations between line defects and the reduction of strength in SR-FSWs. Results from this study will assist in a better understand of the mechanisms responsible for reduced tensile strength and provide methodology for minimizing their occurrence.

Schneider, Judy↗