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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Iridescence from Total Internal Reflection at 3D Microscale Interfaces: Mechanistic Insights and Spectral Analysis

An experimental investigation and the optical modeling of the structural coloration produced from total internal reflection interference within 3D microstructures are described. Ray-tracing simulations coupled with color visualization and spectral analysis techniques are used to model, examine, and rationalize the iridescence generated for a range of microgeometries, including hemicylinders and truncated hemispheres, under varying illumination conditions. An approach to deconstruct the observed iridescence and complex far-field spectral features into its elementary components and systematically link them to ray trajectories that emanate from the illuminated microstructures is demonstrated. The results are compared with experiments, wherein microstructures are fabricated with methods such as chemical etching, multiphoton lithography, and grayscale lithography. Microstructure arrays patterned on surfaces with varying orientation and size lead to unique color-traveling optical effects and highlight opportunities for how total internal reflection interference can be used to create customizable reflective iridescence. The findings herein provide a robust conceptual framework for rationalizing this multibounce interference mechanism and establish approaches for characterizing and tailoring the optical and iridescent properties of microstructured surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution

Ensemble-average sampling of structures from ab initio molecular dynamics (AIMD) simulations can be used to predict theoretical extended X-ray absorption fine structure (EXAFS) signals that closely match experimental spectra. However, AIMD simulations are time-consuming and resource-intensive, particularly for solvated lanthanide ions, which often form multiple nonrigid geometries with high coordination numbers. Here, to accelerate the characterization of lanthanide structures in solution, we employed the Northwest Potential Energy Surface Search Engine (NWPEsSe), an adaptive-learning global optimization algorithm, to efficiently screen first-shell structures. As case studies, we examine two systems: Eu(NO 3 ) 3 dissolved in acetonitrile with a terpyridine ligand (terpyNO 2 ), and Nd(NO 3 ) 3 dissolved in acetonitrile. The theoretical spectra for structures identified by NWPEsSe were compared to both experimental and AIMD-derived EXAFS spectra. The NWPEsSe algorithm successfully identified the proper solvation structure for both Eu(NO 3 ) 3 (terpyNO 2 ) and Nd(NO 3 )(acetonitrile) 3 , with the calculated EXAFS signals closely matching the experimental spectra for the Eu-ligand complex and showing good similarity for the Nd salt; the better agreement with the ligand-containing structure is attributed to a less dynamic coordination environment due to the rigid ligand. The key advantage of the global optimization algorithm lies in its ability to sample the coordination environment across the potential energy surface and reduce the time required to identify structures from generally a month to within a week. Additionally, this approach is versatile and can be adapted to characterize main-group metal complexes.

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

Toward Fully Soft and Multifunctional Shape Sensing via Optical Waveguide Arrays

For soft bodies, surface deformation and pressure provide proprioceptive and exteroceptive information, including body configuration, body compliance, and external forces. We develop a sheet sensor with a fully soft sensing surface that provides surface shape reconstruction using optical waveguide arrays. The waveguides are fabricated to achieve a tunable linear response to bi‐directional bending curvature, and the waveguide arrays are configured to differentiate between ambiguous shapes. We characterize the waveguide performance, relating curvature sensitivity to the core's surface roughness. Synergy of waveguide responses reduces the number of sensing elements required and achieves damage resilience. Using waveguide sensitivity to pressure, we also demonstrate feasibility for exteroception. We demonstrate the multifunctional sensing capability by wrapping the sheet around an upper arm, showcasing joint motion and external force sensing. Integrated into or applied onto surfaces of robotic or living systems, this design can be implemented in applications such as virtual reality, teleoperation, physical therapy, and soft robotics.

Yu, Qifan [Department of Mechanical Engineering Ma↗
DOE OSTI2022

Challenges to Reliable Production Nitrogen Doping of Nb for SRF Accelerating Cavities

Over the last several years, alloying of the surface layer of niobium SRF cavities has been demonstrated to beneficially lower the superconducting RF surface resistance. Nitrogen, titanium, and oxygen have all been demonstrated as effective alloying agents, occupying interstitial sites in the niobium lattice within the RF penetration depth and even deeper, when allowed to thermally diffuse into the surface at appropriate temperatures. The use of nitrogen for this function has been often termed ’nitrogen doping’ and is being applied in the LCLS-II and LCLS-II HE projects. We report characterization studies of the distribution of nitrogen into the exposed niobium surface and how such distribution is affected by the quality of the vacuum furnace environment in which the doping takes place, and the complexity of nitride crystal growth on different grain orientations of surface niobium. Using state-of-the-art quantification methods by dynamic secondary ion mass spectrometry (SIMS) depth profiling in niobium, we identify several phenomena involving furnace-sourced contamination. We also highlight a potential issue with N₂ flow constraints from the flange ’caps’ used during heat treatments.

Reece, Charles↗
DOE OSTI2023

Synthesis and Surface Attachment of Molecular Re(I) Complexes Supported by Functionalized Bipyridyl Ligands

Eleven 2,2'-bipyridine (bpy) ligands functionalized with attachment groups for covalent immobilization on silicon surfaces were prepared. Five of the ligands feature silatrane functional groups for attachment to metal oxide coatings on the silicon surfaces, while six contain either alkene or alkyne functional groups for attachment to hydrogen-terminated silicon surfaces. The bpy ligands were coordinated to Re(CO) 5 Cl to form complexes of the type Re(bpy)(CO) 3 Cl, which are related to known catalysts for CO 2 reduction. Six of the new complexes were characterized using X-ray crystallography. As proof of principle, four molecular Re complexes were immobilized on either a thin layer of TiO 2 on silicon or hydrogen-terminated silicon. The surface-immobilized complexes were characterized using X-ray photoelectron spectroscopy, IR spectroscopy, and cyclic voltammetry (CV) in the dark and for one representative example in the light. The CO stretching frequencies of the attached complexes were similar to those of the pure molecular complexes, but the CVs were less analogous. For two of the complexes, comparison of the electrocatalytic CO 2 reduction performance showed lower CO Faradaic efficiencies for the immobilized complexes than the same complex in solution under similar conditions. In particular, a complex containing a silatrane linked to bpy with an amide linker showed poor catalytic performance and control experiments suggest that amide linkers in conjugation with a redox-active ligand are not stable under highly reducing conditions and alkyl linkers are more stable. So a conclusion of this work is that understanding the behavior of molecular Re catalysts attached to semiconducting silicon is more complicated than related complexes, which have previously been immobilized on metallic electrodes.

14 SOLAR ENERGY↗
DOE OSTI2024

Using SPHINX Accelerator to Measure Heat Transfer in Metal Foils [Slides]

Experiments on the SPHINX accelerator at Sandia National Laboratories (SNL) looked at electron beam heating of metal foils used in Bremsstrahlung flash x-ray production. Titanium and tantalum foils were exposed to electron beam energies of up to 2MeV to determine surface heating. As part of the experiment, the x-ray dose profiles were characterized using a scintillating panel (EJ-230) placed both perpendicular and parallel to the photon beam. This was followed by direct electron beam imaging using a fast-gated ICCD camera and a fused silica Cherenkov witness plate. Once characterized, the foil was directly measured using a mid-wave (3-5 micron) infrared camera (MWIR) to determine the peak surface temperatures and spatially-resolved thermal profiles. Additionally, an IR pyrometer was used in a single wavelength mode (2.3 µm) to determine localized surface temperatures as well. Results are compared with calculations of surface temperatures obtained from e-beam energy depositions combined with the specific heats of the foils. This is the first attempt to directly measure the surface temperature profile on a short-pulse (10 nanoseconds) flash x-ray source using MWIR imaging. These data are directly relevant for Monte Carlo/Integrated Tiger Series electron/photon transport code results being used in the design of future Bremsstrahlung sources such as CREST.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Toward Thermally Stimuli-Responsive Polymeric Vesicles Fabricated by Block Copolymer Blends for Nanocarriers

Polymeric vesicles, characterized by enhanced colloidal stability, excellent mechanical properties, controllable surface functionality, and adjustable membrane thickness, are extremely useful in nano- and bio-technology for potential applications as nanosized carriers for drugs and enzymes. However, a few preparative steps are necessary to achieve a unilamellar vesicle with a narrow size distribution. Herein, we report the spontaneous formation of unilamellar polymeric vesicles with nanometer sizes (<50 nm), fabricated by simply mixing diblock copolymers (P(EO-AGE)(2K-2K) and P(EO-AGE)(0.75K-2K)) with differing hydrophilic mass fractions in aqueous solutions. Depending on the mixing ratio of block copolymers and the temperature, the block copolymer mixtures self-assemble into various nanostructures, such as spherical and cylindrical micelles, or vesicles. The self-assembled structures of the block copolymer mixtures were characterized by small-angle neutron scattering, resulting in a phase diagram drawn as a function of temperature and the mixing condition. Notably, the critical temperature for the micelle-to-vesicle phase transition can be easily controlled by altering the mixing conditions; it decreases with an increase in the concentration of one of the block copolymers.

block copolymers↗
DOE OSTI2025

Extending the capillary wave model to include the effect of bending rigidity: X-ray reflectivity and diffuse scattering

The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) provides a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄 𝑧 ) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of micro-sandwich structures via direct ink writing epoxy based cores

Sandwich structured (SS) composites demonstrate considerable flexural stiffness and high strength-to-weight ratios and can be tailored as functional materials. Historically they have been constrained to specific material types and geometry due to limitations in manufacturing methods. However, employing additive manufacturing (AM), specifically direct ink writing (DIW), can provide an alternative method for making SS composites with complex and controllable micro and mesostructures with multifunctionality targeted at desired mechanical, thermal, and electrical properties. DIW, an extrusion-based AM technique, uses a viscous and thixotropic ink with desired components that, once printed, is cured to obtain the final complex net shape parts. In this paper, a novel hybrid AM technique is employed to manufacture SS composite materials containing bisphenol A-based epoxy core and carbon fiber reinforced polymer (CFRP) face sheets that are fabricated via DIW and vacuum infusion process (VIP), respectfully. We demonstrate that the fabrication of these SS composites can be tailored from a thermosetting material, from which additives and/or various lattice structures can be manufactured to achieve enhanced and desirable mechanical integrity with functional properties. Surface topology and mechanical testing techniques are used to characterize the fabricated hybrid SS composites to study and assess mechanical stability. A rheo-kinetic cure model was developed for the core material to allow for additive manufacturing process requirements while ensuring complete cross-linking for the thermoset-based core material. Because of the ability to obtain relatively small core-thickness and controlled architecture, this method now allows for fabricating layered micro-sandwich structures for realizing further light-weighting in relevant applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Design and Evaluation of a Tethered, Open Port Sampling Interface for Liquid Extraction-Mass Spectrometry Chemical Analysis

Presented in this work is a tethered, liquid-extraction-sampling interface designed for the mass spectrometric surface sampling/analysis of 3D objects. The tethered, open port sampling interface (TOPSI) incorporates a vacuum line between the sampling probe and ionization source, which enables the ability for an extended, tethered sample transfer line. Herein, several designs of the hand-held TOPSI are presented and evaluated on the basis of the analytical metrics of analyte transport time, peak width, and analyte sensitivity. The best analytical metrics were obtained with capillary flow resistances arranged in a particular order and the vacuum region set at 6.2 kPa. This TOPSI design incorporated a transfer capillary 1 m in length, while retaining a fast analyte transport time (12 s), short signal peak width (5 s baseline-to-baseline), and high analyte signal at 90% of that obtained with a regular open port sampling interface (OPSI). The hand-held TOPSI was demonstrated for the characterization of extracted small molecules and metabolites from the surface of mint and rosemary leaves.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Enhancement of low-temperature solid oxide fuel cell performance and durability via surface chemistry modification

The development of active cathodes is one of the most critical challenges to lowering the operating temperature for solid oxide fuel cells (SOFCs). Here, in this work, we demonstrated that by modifying the cathode surface chemistry at a relatively low temperature, the cathode activity and durability can be simultaneously enhanced on high-performing, low-temperature cathodes such as (La 0.6 Sr 0.4 ) 0.95 Co 0.2 Fe 0.8 O 3-δ (LSCF) and Sr 0.5 Sm 0.5 CoO 3-δ (SSC). This low-temperature modification using multi-valent cations activates the highly defected surface and maintains the nanoscale electrocatalysts by bypassing the high-temperature sintering procedure for SOFC fabrication. The modified cathode at 600°C shows an order of magnitude reduction in impedance to only 0.05 Ωcm 2 with a peak power density of 1.1 W/cm 2 and increases stability over 2000 h. The combination of in situ characterization, distribution of relaxation time analysis on impedance spectroscopy, and surface chemistry analysis reveals the importance of surface chemistry control on the gas-solid reaction activity and durability and provides the design principle for numerous future solid oxide cells.

25 ENERGY STORAGE↗
DOE OSTI2020

Understanding Contaminant Migration within a Dynamic River Corridor through Field Experiments and Reactive Transport Modeling

The behavior of a persistent uranium plume within an extended river corridor at the DOE Hanford site is dominantly controlled by river stage fluctuations in the adjacent Columbia River. The plume behavior is further complicated by substantial heterogeneity in physical and geochemical properties of the host aquifer sediments. Multi-scale field and laboratory experiments and reactive transport modeling were integrated to understand the complex plume behavior influenced by highly variable hydrologic and geochemical conditions in time and space. In this paper, we (1) describe multiple data sets from field-scale uranium adsorption and desorption experiments performed at our experimental well-field, (2) develop a reactive transport model that incorporates hydrologic and geochemical heterogeneities characterized from multi-scale and multi-type datasets and a surface complexation reaction network based on laboratory studies, and (3) compare the modeling and observation results to provide insights on how to refine the conceptual model and reduce prediction uncertainties. The experimental results revealed significant spatial variability in uranium adsorption/desorption behavior, while modeling demonstrated that ambient hydrologic and geochemical conditions and heterogeneities in sediment physical and chemical properties both contributed to complex plume behavior and its persistence. This research underscores the great challenges in adequately characterizing this type of site to model the reactive transport processes over scales of 10 m or more. Our analysis provides important insights into the characterization, understanding, modeling, and remediation of groundwater contaminant plumes influenced by dynamic surface water and groundwater interactions.

Chen, Xingyuan↗
DOE OSTI2026

Climatology of Cloud‐Land‐Surface Coupling Across Different ARM Sites

Land-atmosphere interactions play a critical role in the evolution and formation of low-level clouds. The different states of coupling between low-level clouds and the surface are uncertain, primarily over continental regions, where complex thermodynamics complicates their investigation. This study uses observations from the Atmospheric Radiation Measurement User Facility to explore cloud-surface coupling and perform a climatological analysis of this interaction in five countries across three continents. The results reveal consistent coupling thresholds and average percentages across the five sites, with coupled clouds accounting for 66% of the cases and decoupled clouds for 34%. Thermodynamic and dynamic evaluations show distinct differences between coupled and decoupled clouds. Coupled clouds are characterized by humid environments, in which vertical motions connect the surface and lower atmosphere to the cloud base, conditions that favor the formation of boundary layer clouds. Decoupled clouds prefer to occur in a drier and colder environment with vertical motions inside the boundary layer being detached from the cloud base, under which boundary layer clouds are hard to form. Coupled clouds peak during warmer hours and seasons, and vice versa for decoupled clouds. This study underscores the complexity of cloud-land-surface interactions and paves the way for further investigations into cloud formation and evolution under different atmospheric environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

MULTI-MODAL global surveillance methodology for predictive and on-demand characterization of localized processes using cube satellite platforms and deep learning techniques

This paper presents the work completed towards the development of a multi-modal global surveillance methodology using cube satellite (CubeSat) platforms and novel data analysis techniques. A CubeSat system equipped with adequate sensors and data analytics capabilities can autonomously characterize various phenomena of interest on the Earth’s surface. CubeSats are advantageous over conventional satellites in certain remote monitoring applications because of their reduced construction costs (due to the availability of commercially-off-the-shelf components) and are easier to launch. The CubeSat surveillance system developed in this paper focused on phenomena of interest surrounding the nuclear fuel cycle in support of nuclear non-proliferation and emergency response. To observe the phenomena, a constellation of 3U and 6U CubeSats deployed from the ISS with adequate components was chosen. Four different sensor configurations were identified for remote sensing: panchromatic/multispectral in the visible and near-infrared spectrum, multispectral in infrared spectrum, hyperspectral in infrared spectrum, and multispectral in ultraviolet spectrum. While a panchromatic/multispectral sensor configuration has CubeSat flight heritage at the required spatial resolutions, the other three sensor types need future 3 development to meet signature and system requirements. Once each sensor onboard the CubeSat system collects data on a target of interest, the onboard computers would then apply the deep learning-based characterization methodology developed in this paper to identify phenomena. Four surrogate datasets containing representative simplified “images” were created for each sensor type to train the characterization methodology. A convolutional neural network was applied to each dataset and produced recall rates for the phenomena between 89.7% - 99.3% and precision rates between 92.3% - 99.9%. Each phenomenon’s presence probability from each network is then combined into a final characterization solution for a target area. This paper covers multiple interdisciplinary areas to develop the foundation for a CubeSat surveillance system focused on phenomena surrounding the nuclear fuel cycle.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Operando XPS in reactive plasmas: The importance of the wall reactions

In this article, advancements in differential pumping and electron optics over the past few decades have enabled x-ray photoelectron spectroscopy (XPS) measurements at (near-)ambient pressures, bridging the pressure gap for characterizing realistic sample chemistries. Recently, we have demonstrated the capabilities of an ambient pressure XPS setup for in situ plasma environment measurements, allowing plasma-surface interactions to be studied in operando rather than using the traditional before-and-after analysis approach. This new “plasma-XPS” technique facilitates the identification of reaction intermediates critical for understanding plasma-assisted surface processes relevant to semiconductor nanomanufacturing, such as physical vapor deposition, etching, atomic layer deposition, and many other plasma applications. In this paper, we apply the plasma-XPS approach to monitor real-time surface chemical changes on a model Ag(111) single crystal exposed to oxidizing and reducing plasmas. We correlate surface-sensitive data with concurrent gas-phase XPS measurements and residual gas mass-spectrum analysis of species generated during plasma exposure, highlighting the significant role of plasma-induced chamber wall reactions. Ultimately, we demonstrate that plasma-XPS provides comprehensive insights into both surface and gas-phase chemistry, establishing it as a versatile and dynamic characterization tool with broad applications in microelectronics research. Finally, we outline potential enhancements and future metrology directions to advance plasma-XPS investigations further.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SREMI: Super-resolution electromagnetic imaging with single-channel ground-penetrating radar

High-resolution near-surface imaging has important applications in civil engineering, infrastructure inspection, military threat detection, geological characterization, and lunar and planetary exploration. Zero-offset, singlechannel ground penetrating radar (GPR) imaging is an established technique for near-surface target imaging and sensing but often suffers from low spatial resolution and imaging artifacts, especially of deep structures. In response, we formulate the GPR imaging as a dual-sparsity optimization problem, and develop a super-resolution electromagnetic imaging method based on a fast iterative shrinkage-thresholding algorithm. We develop our GPR imaging method in the framework of electromagnetic exploding-reflectors simulation theory, therefore the imaging method is computationally efficient. In this work, we demonstrate through synthetic and field data examples that our method can produce sharper, more reliable images with fewer artifacts compared with single-pass reverse-time migration GPR method, thus leading to improved near-surface interpretation and object identification.

58 GEOSCIENCES↗
DOE OSTI2024

Managed aquifer recharge as a strategy to redistribute excess surface flow to baseflow in snowmelt hydrologic regimes

Water management in snowmelt hydrologic regimes, characterized by large annual fluctuations in stream flow driven by seasonal snow melt, faces the challenge of highly variable supply that often does not align with timing of demand. Climate change may exacerbate management challenges by significantly reducing snowpack or shifting snow melt earlier. Here, managed aquifer recharge (MAR) is evaluated as a potential strategy to reallocate excess early-season stream flow to time periods when less surface water is available. This strategy differs from traditional MAR, where the goal is to minimize loss to surface water. We assess how to site MAR operations such that groundwater recharge flows back to the surface water system in a lagged manor to benefit water management objectives, which we term “enhanced baseflow.” We use a regional groundwater model for the Treasure Valley aquifer located in southwestern Idaho, United States to demonstrate a generalizable approach using regional groundwater models as tools to identify favorable baseflow enhancement locations. Hypothetical MAR is simulated at 197 candidate locations, which are then evaluated for how effectively they meet potential management objectives. In addition to demonstrating the modeling and evaluation approach, we discuss lessons learned from applying a pre-existing regional groundwater model to MAR for enhanced baseflow and also describe important considerations, such as the physical and institutional availability of surface flows and specific management objectives, when assessing regional and site-specific suitability of MAR for enhanced baseflow as a potential management strategy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Fluorescent, phosphorescent, magnetic resonance contrast and radioactive tracer labelling of extracellular vesicles

This review focusses on the significance of fluorescent, phosphorescent labelling and tracking of extracellular vesicles (EVs) for unravelling their biology, pathophysiology, and potential diagnostic and therapeutic uses. Various labeling strategies, such as lipid membrane, surface protein, luminal, nucleic acid, radionuclide, quantum dot labels, and metal complex-based stains, are evaluated for visualizing and characterizing EVs. Direct labelling with fluorescent lipophilic dyes is simple but generally lacks specificity, while surface protein labelling offers selectivity but may affect EV-cell interactions. Luminal and nucleic acid labelling strategies have their own advantages and challenges. Here, each labelling approach has strengths and weaknesses, which require a suitable probe and technique based on research goals, but new tetranuclear polypyridylruthenium(II) complexes as phosphorescent probes have strong phosphorescence, selective staining, and stability. Future research should prioritize the design of novel fluorescent probes and labelling platforms that can significantly enhance the efficiency, accuracy, and specificity of EV labeling, while preserving their composition and functionality. It is crucial to reduce false positive signals and explore the potential of multimodal imaging techniques to gain comprehensive insights into EVs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗