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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tracking the Dynamics of a Ag-MnO x Oxygen Reduction Catalyst Using In Situ and Operando X-ray Absorption Near-Edge Spectroscopy

Sustainable electricity generation via hydrogen fuel cells requires the development of efficient oxygen reduction reaction (ORR) catalysts. In situ/operando experiments are necessary to uncover the extent of dynamic material changes during catalysis. Herein, we use in situ/operando X-ray absorption near-edge spectroscopy to track Mn valence changes of a promising, ultrathin, porous MnO x layer on a Ag thin film. Mn–K-edge measurements as a function of electrochemical environment and ORR conditions reveal that, interestingly, when driving the ORR at 0.8 VRHE, the Mn is distinctively more reduced and the MnO x redox is nonreversible in contrast to measurements in N 2 -saturated electrolyte. Ex situ inductively coupled plasma mass spectrometry, atomic force microscopy, and X-ray photoelectron spectroscopy indicate that these phenomena do not correlate to metal dissolution but might be associated with morphological surface reconstruction related to Ag valency. Furthermore, this study highlights how the microenvironment and catalysis play a key role in the in situ/operando surface structure and chemical state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tracking Optical Phonon Dynamics in InP Nanocrystals via Transient Absorption and Femtosecond Stimulated Raman Spectroscopy

Semiconductor nanocrystals (NCs) offer actualized and prospective utility in optoelectronic technologies, yet key aspects of their thermal and vibrational behaviors remain unresolved. Compared with bulk crystals, heat dissipation involving NCs can differ substantially owing to pervasiveness of interfacial scattering, phonon confinement, and relaxed phonon momentum selection rules, as well as influences of ligands. Here, in addition to transient absorption, we use femtosecond stimulated Raman spectroscopy to track nonequilibrium optical-phonon dynamics in InP NCs capped with myristic acid ligands and compare the same particles coated with a ZnS shell. We identify distinct phonon decay pathways in ligand-capped versus ZnS-shelled NCs. Increasing the excitation density and introducing the ZnS shell measurably modify optical-phonon lifetimes, whereas phonon formation times remain largely unchanged. In addition, we observe phonon mode softening in ligand-capped nanocrystals, consistent with lattice expansion. Together, these results demonstrate that core–shell structures can strongly govern nanocrystal thermal dissipation pathways and should be considered a key design parameter for optoelectronic operation.

dissipation↗
DOE OSTI2026

Near-Real-Time Material Tracking: Combining Vis–NIR Spectroscopy with Flow Sensing for Accurate Nd(III) Quantification

A fiber-optic visible–near-infrared (vis–NIR) absorption spectroscopy and flow sensor system has been developed for near-real-time tracking of Nd mass in the effluent stream from a column in a fume hood. The approach leverages two unique data streams and a partial least-squares regression (PLSR) model trained on vis–NIR absorption spectra of Nd(III) (0–1.5 M) in 1 M HNO 3 . In-line volumetric flow rate and vis–NIR spectra are measured in sequence after a chromatography column. The time stamps from each data stream are then synchronized, which allows integrated volumes to be combined with Nd(III) molarities predicted by a PLSR model to accurately calculate the Nd mass flowing through the column. This integrated measurement provides instantaneous mass flow and accumulates these data over time to obtain the total mass processed. The methodology developed in this study contributes critical technical infrastructure to improve monitoring capabilities to support chemical separations and the production of strategic materials and isotopes.

Irvine, Sawyer B. [Oak Ridge National Laboratory (↗
DOE OSTI2021

Exploring the Potential of Using Carbonyl Sulfide to Track the Urban Biosphere Signal

Abstract Cities are implementing additional urban green as a means to capture CO 2 and become more carbon neutral. However, cities are complex systems where anthropogenic and natural components of the CO 2 budget interact with each other, and the ability to measure the efficacy of such measures is still not properly addressed. There is still a high degree of uncertainty in determining the contribution of the vegetation signal, which furthermore confounds the use of CO 2 mole fraction measurements for inferring anthropogenic emissions of CO 2 . Carbonyl sulfide (OCS) is a tracer of photosynthesis which can aid in constraining the biosphere signal. This study explores the potential of using OCS to track the urban biosphere signal. We used the Sulfur Transport and dEposition Model (STEM) to simulate the OCS concentrations and the Carnegie Ames Stanford Approach ecosystem model to simulate global CO 2 fluxes over the Bay Area of San Francisco during March 2015. Two observation towers provided measurements of OCS and CO 2 : The Sutro tower in San Francisco (upwind from the area of study providing background observations), and a tower located at Sandia National Laboratories in Livermore (downwind of the highly urbanized San Francisco region). Our results show that the STEM model works better under stable marine influence, and that the boundary layer height and entrainment are driving the diurnal changes in OCS and CO 2 at the downwind Sandia site. However, the STEM model needs to better represent the transport and boundary layer variability, and improved estimates of gross primary productivity for characterizing the urban biosphere signal are needed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Realism of Lagrangian Large Eddy Simulations Driven by Reanalysis Meteorology: Tracking a Pocket of Open Cells Under a Biomass Burning Aerosol Layer

An approach to drive Lagrangian large eddy simulation (LES) of boundary layer clouds with reanalysis data is presented and evaluated using satellite (Spinning Enhanced Visible and Infrared Imager, SEVIRI) and aircraft (Cloud-Aerosol-Radiation Interactions and Forcing, CLARIFY) measurements. The simulations follow trajectories of the boundary layer flow. They track the formation and evolution of a pocket of open cells (POC) underneath a biomass burning aerosol layer in the free troposphere. The simulations reproduce the evolution of observed stratocumulus cloud morphology, cloud optical depth, and cloud drop effective radius, and capture the timing of the cloud state transition from closed to open cells seen in the satellite imagery on the three considered trajectories. They reproduce a biomass burning aerosol layer identified by the in-situ aircraft measurements above the inversion of the POC. Entrainment of aerosol from the biomass burning layer into the POC is limited to the extent of having no impact on cloud- or boundary layer properties, in agreement with the CLARIFY observations. The two-moment bin microphysics scheme used in the simulations reproduces the in-situ cloud microphysical properties reasonably well. A two-moment bulk microphysics scheme reproduces the satellite observations in the non-precipitating closed-cell state, but overestimates liquid water path and cloud optical depth in the precipitating open-cell state due to insufficient surface precipitation. A boundary layer cold and dry bias occurring in LES can be counteracted by reducing the grid aspect ratio and by tightening the large scale wind speed nudging towards the surface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Substantial Diel Changes of Cloud Adjustments to Aerosols in Ship‐Tracks

Clouds adjust their albedo, amount and liquid water path to anthropogenic aerosols, and produce a climate forcing. Such cloud adjustments are complex functions of both environmental conditions and interaction time. However, direct observations of temporal changes in cloud adjustments are limited. Here, we develop a method to show observational evidence of substantial diel changes in cloud adjustments within ship-tracks. Polluted clouds experiencing extended nighttime exposure exhibit higher increases in cloud fraction while liquid-water path adjustments follow a non-monotonic evolution. The higher cloud fraction increase persists through daytime. Such diel variations likely stem from diel changes in solar heating and background cloud precipitation, and are important because nighttime changes persist and affect solar radiation during the day. Accounting for diel variations produces a stronger aerosol forcing, by −0.1 ∼−0.4 W⁢m −2 . Our approach reveals how the temporal evolution of cloud adjustments can have important implications for aerosol-cloud interactions.

Yuan, Tianle [NASA Goddard Space Flight Center (GS↗
DOE OSTI2025

Sub-10 nm upconversion nanocrystals for long-term single-particle tracking

Lanthanide-doped upconversion nanoparticles are attractive single-molecule imaging probes due to their high photostability and anti-Stokes luminescence. However, achieving both small particle size and strong brightness has remained a major challenge, as reducing size often leads to dimmer emission. Herein, we fabricate a sub-10 nm cascade actively protected upconversion nanoparticles, which shows a 33-fold enhanced upconversion efficiency at the single-particle level compared to larger ~19 nm conventional nanoparticles. Theoretical modeling and time-resolved measurements show that emission loss mainly comes from energy leakage of Er 3+ ions to surface defects. By introducing a NaYbF 4 layer as photon-harvesting and protective intermediate layer, we minimize this energy loss and significantly boost brightness. A monolayer of inert NaLuF 4 can effectively suppress the surface quenching to Yb 3+ . Using these ultra-small bright probes, we successfully tracked single epidermal growth factor receptor molecules on live cells for up to one hour, revealing dynamic switching between different diffusion modes.

Qiu, Xiaochen [Fudan Univ., Shanghai (China); Shen↗
DOE OSTI2022

California wildfire spread derived using VIIRS satellite observations and an object-based tracking system

Changing wildfire regimes in the western US and other fire-prone regions pose considerable risks to human health and ecosystem function. However, our understanding of wildfire behavior is still limited by a lack of data products that systematically quantify fire spread, behavior and impacts. Here we develop a novel object-based system for tracking the progression of individual fires using 375 m Visible Infrared Imaging Radiometer Suite active fire detections. At each half-daily time step, fire pixels are clustered according to their spatial proximity, and are either appended to an existing active fire object or are assigned to a new object. This automatic system allows us to update the attributes of each fire event, delineate the fire perimeter, and identify the active fire front shortly after satellite data acquisition. Using this system, we mapped the history of California fires during 2012–2020. Our approach and data stream may be useful for calibration and evaluation of fire spread models, estimation of near-real-time wildfire emissions, and as means for prescribing initial conditions in fire forecast models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Reducing experimental uncertainty in the calculation of cavity swelling in a transmission electron microscope through crystallographically aided void volume tracking

Accurate measurement of cavity swelling in a transmission electron microscope is essential to define material performance under irradiation, and the conventionally applied spherical assumption for the calculation of cavity volumes in irradiated materials can result in errors ranging between a 25% underestimation and 72% overestimation of volume purely based on the assumption of shape. This assumption is undeniably expedient for calculation but does not sufficiently account for the 3D nature of polyhedral cavities and their shape projection in the transmission electron microscope, and therefore presents too large of an associated uncertainty in swelling determination for faceted cavities. This uncertainty has been defined for many common cavity shapes in FCC and BCC crystal systems, and has been tabulated across the cubic fundamental region. A revised methodology for crystallographically aided void volume tracking, or CAVV-T, is presented and demonstrated on a specimen of neutron irradiated Ni. In-depth discussion on the application of this technique is provided along with resources to allow for conversion between the spherical assumption and this revised method. This work seeks to increase experimental confidence in the characterization and quantification of critical aspects of irradiation damage in materials by applying a crystallographically-resolved approach for cavity swelling calculation.

Haag IV, James V. [Pacific Northwest National Labo↗
DOE OSTI2021

Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

Gas capture and sequestration are valuable properties of metal–organic frameworks (MOFs) driving tremendous interest in their use as filtration materials for chemical warfare agents. Recently, the Zr-based MOF UiO-67 was shown to effectively adsorb and decompose the nerve-agent simulant, dimethyl methylphosphonate (DMMP). Understanding mechanisms of MOF-agent interaction is challenging due to the need to distinguish between the roles of the MOF framework and its particular sites for the activation and sequestration process. Here, we demonstrate the quantitative tracking of both framework and binding component structures using in situ X-ray total scattering measurements of UiO-67 under DMMP exposure, pair distribution function analysis, and theoretical calculations. The sorption and desorption of DMMP within the pores, association with linker-deficient Zr6 cores, and decomposition to irreversibly bound methyl methylphosphonate were directly observed and analyzed with atomic resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Revealing protonation states and tracking substrate in serine hydroxymethyltransferase with room-temperature X-ray and neutron crystallography

Pyridoxal 5’-phosphate (PLP)-dependent enzymes utilize a vitamin B 6 -derived cofactor to perform a myriad of chemical transformations on amino acids and other small molecules. Some PLP-dependent enzymes, such as serine hydroxymethyltransferase (SHMT), are promising drug targets for the design of small-molecule antimicrobials and anticancer therapeutics, while others have been used to synthesize pharmaceutical building blocks. Understanding PLP-dependent catalysis and the reaction specificity is crucial to advance structure-assisted drug design and enzyme engineering. Here we report the direct determination of the protonation states in the active site of Thermus thermophilus SHMT (TthSHMT) in the internal aldimine state using room-temperature joint X-ray/neutron crystallography. Conserved active site architecture of the model enzyme TthSHMT and of human mitochondrial SHMT (hSHMT2) were compared by obtaining a room-temperature X-ray structure of hSHMT2, suggesting identical protonation states in the human enzyme. The amino acid substrate serine pathway through the TthSHMT active site cavity was tracked, revealing the peripheral and cationic binding sites that correspond to the pre-Michaelis and pseudo-Michaelis complexes, respectively. At the peripheral binding site, the substrate is bound in the zwitterionic form. By analyzing the observed protonation states, Glu53, but not His residues, is proposed as the general base catalyst, orchestrating the retro-aldol transformation of L-serine into glycine.

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

Tracking ion intercalation into layered Ti 3 C 2 MXene films across length scales

Enhancing the energy stored and power delivered by layered materials relies strongly on improved understanding of the intricate interplay of electrolyte ions, solvents, and electrode interactions as well as the role of confinement. Here we report a highly integrated study with multiscale theory/modelling and experiments to track the intercalation of aqueous Li + , Na + , K + , Cs + , and Mg 2+ ions into Ti 3 C 2 MXene. The integrated analysis of experiments assisted by theory/modelling allows for a deep understanding of energy storage processes highlighting the importance of the dynamics of cations, their positionings between MXene sheets, their effects on mechanical properties and capacitive energy storage. Computational simulations and operando calorimetry measurements prove the processes involving cation dehydration and H+ rehydration, showing a good correlation for heat variations between experiments and theory. Operando liquid AFM mapped energy dissipation of ions appears non-uniformly across the MXene surface, indicating heterogeneities of ions inside the MXene and confirming partially the ion behaviour obtained in theory. We directly demonstrate that the average distance between the cation and MXene surface follows a modified two-sided Helmholtz model when plotted versus the open circuit potential capacitance, revealing a different electrical double layer mechanism in confinement. This new fundamental understanding lays the foundation for improved functional devices utilizing electrodes and membranes made of two-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A fluid-structure interaction solver for investigating torsional galloping in solar-tracking photovoltaic panel arrays

Solar-tracking photovoltaic arrays are susceptible to aeroelastic fluttering during high-wind events. This dynamic fluttering behavior can grow in amplitude until the panels enter an unstable mode known as torsional galloping which can lead to panel failure or total array destruction. To better understand the physics of the torsional galloping phenomenon and to inform the discussion around panel design and recommended panel stow positions during high wind events, a fluid-structure interaction solver composed of a simulated atmospheric boundary layer with simplified panel structural responses was designed. The simulation choices and features of this solver were informed by the geometry and physical properties of an experimental panel array known to exhibit torsional galloping behavior during hind-wind events. Furthermore, these simulations revealed that the torsional galloping instability is driven by a combination of cyclic vortex shedding from the sun-facing side of the panel and the elastic properties of the torque tube linking the panel assemblies. Testing different stow angles across a range of wind speeds indicates that panels are generally more stable when stowed at negative angles where the leading edge is closer to the ground, hypothesized to be due to ground-blocking effects. These results are supplemented by a discussion of stability trends noted during testing and possible implications when considering multi-row array interactions.

14 SOLAR ENERGY↗
DOE OSTI2022

Near-zero-field magnetoresistance measurements: A simple method to track atomic-scale defects involved in metal-oxide-semiconductor device reliability

We demonstrate the ability of a relatively new analytical technique, near-zero-field magnetoresistance (NZFMR), to track atomic-scale phenomena involved in the high-field stressing damage of fully processed Si metal-oxide-semiconductor field-effect transistors. We show that the technique is sensitive to both the Pb0 and Pb1 dangling bond centers and that the presence of both centers can be inferred through NZFMR via hyperfine interactions with the central 29Si atoms of the dangling bonds. The NZFMR results also provide evidence for the redistribution of mobile hydrogen atoms at the Si/SiO2 interface and also a potential change in the average dipolar coupling constant between electrons in neighboring defects. This work shows that NZFMR offers significant analytical power for studying technologically relevant semiconductor device reliability problems and has advantages in experimental simplicity over comparable techniques.

Moxim, Stephen J. (ORCID:0000000309659904)↗
DOE OSTI2022

Ultrafast disruptive probing: Simultaneously keeping track of tens of reaction pathways

Ultrafast science depends on different implementations of the well-known pump–probe method. Here, we provide a formal description of ultrafast disruptive probing, a method in which the probe pulse disrupts a transient species that may be a metastable ion or a transient state of matter. Disruptive probing has the advantage of allowing for simultaneous tracking of the yield of tens of different processes. Our presentation includes a numerical model and experimental data on multiple products resulting from the strong-field ionization of two different molecules, partially deuterated methanol and norbornene. The correlated enhancement and depletion signals between all the different fragmentation channels offer comprehensive information on photochemical reaction pathways. In combination with ion imaging and/or coincidence momentum imaging or as complementary to atom-specific probing or ultrafast diffraction methods, disruptive probing is a particularly powerful tool for the study of strong-field laser–matter interactions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

SLAC microresonator RF(SMuRF) electronics: A tone-tracking readout system for superconducting microwave resonator arrays

Here, we describe the newest generation of the SLAC Microresonator RF (SMuRF) electronics, a warm digital control and readout system for microwave-frequency resonator-based cryogenic detector and multiplexer systems, such as microwave superconducting quantum interference device multiplexers (μmux) or microwave kinetic inductance detectors. Ultra-sensitive measurements in particle physics and astronomy increasingly rely on large arrays of cryogenic sensors, which in turn necessitate highly multiplexed readout and accompanying room-temperature electronics. Microwave-frequency resonators are a popular tool for cryogenic multiplexing, with the potential to multiplex thousands of detector channels on one readout line. The SMuRF system provides the capability for reading out up to 3328 channels across a 4–8 GHz bandwidth. Notably, the SMuRF system is unique in its implementation of a closed-loop tone-tracking algorithm that minimizes RF power transmitted to the cold amplifier, substantially relaxing system linearity requirements and effective noise from intermodulation products. Here, we present a description of the hardware, firmware, and software systems of the SMuRF electronics, comparing achieved performance with science-driven design requirements. In particular, we focus on the case of large-channel-count, low-bandwidth applications, but the system has been easily reconfigured for high-bandwidth applications. The system described here has been successfully deployed in lab settings and field sites around the world and is baselined for use on upcoming large-scale observatories.

47 OTHER INSTRUMENTATION↗