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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Variation in surface properties as error sources in dynamic temperature measurements

Most temperature measurement methods rely upon the assumption of a single uniform source as part of the analysis in inferring an observed temperature T from the surface of a material. This is true for the radiometric and spectroscopic methods we rely upon in shock physics. However, there are obvious cases where this is a poor assumption that can cause large errors in analysis, such as the measurement of emission from a surface composed of more than one material, such as a rusted surface of Fe and Fe 2 O 3 , or a multi-material surface that could be produced through alloying methods (e.g., mokume gane) or 3D printing. Here we perform an initial examination of the effects of varied surface properties upon the analysis using idealized test data to constrain when we may have better confidence in the resulting calculations. We also examine the structures of the fits to test whether, in principle, comparing the fit with ideal gray bodies would reveal such a structure and enable the researcher to identify when a two-temperature fitting model should be used instead of a single- T model or a wavelength-dependent emissivity model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantifying sensitivity in numerical weather prediction-modeled offshore wind speeds through an ensemble modeling approach

A decade of research has shown that numerical weather prediction (NWP)-modeled wind speeds can be highly sensitive to the inputs and setups within the NWP model. For wind resource characterization applications, this sensitivity is often addressed by constructing a range of setups and selecting the one that best validates against observations. However, this approach is not possible in areas that lack high-quality hub height observations, especially offshore wind areas. In such cases, techniques to quantify and disseminate confidence in NWP-modeled wind speeds in the absence of observations are needed. We address this need in the present study and propose best practices for quantifying the spread in NWP-modeled wind speeds. We implement an ensemble approach in which we consider 24 different setups to the Weather Research and Forecasting (WRF) model. We construct the ensemble by considering variations in WRF version, WRF namelist, atmospheric forcing, and sea surface temperature (SST) forcing. Our analysis finds that the standard deviation produces more consistent estimates compared to the interquartile range and tends to be the more conservative estimator for ensemble variability. We further find that model spread increases closer to the surface and on shorter time scales. In conclusion, we explore methods to attribute total ensemble variability to the different ensemble components (e.g., atmospheric forcing and SST product) and find that contributions by components also vary depending on time scale. We anticipate that the methods and results presented in this paper will provide a reasonable foundation for further research into ensemble-based wind resource data sets.

17 WIND ENERGY↗
DOE OSTI2020

Analysis of Laminar Convective Heat Transfer Over Structured Non-Wetting Surfaces

Structured non-wetting surfaces provide alternating no-slip and partial slip boundary conditions to the fluid flow which, in turn, affects the convective heat transfer performance over the surfaces. In this work, an analytical model is developed for the interfacial Nusselt number, the overall Nusselt number and a thermal hydraulic performance factor for fluid flow in a cylinder patterned with structured non-wetting surfaces, for the two cases of uniform wall heat flux and uniform wall temperature. In addition, by considering the stability of the Cassie state of wettability and its transition to the Wenzel state for flow over superhydrophobic surfaces, the present model overcomes certain limitations of the previously reported studies in the literature. Based on the analytical formulations and the stability constraints, the present paper provides optimum design maps for tailoring structured non-wetting surfaces for maximizing convective heat transfer and the combined thermal-hydraulic performance in applications. Use of the design maps on example cases is also discussed. It is shown that the use of structured non-wetting surfaces is most effective for low Reynolds numbers and/or small cylinder radius.

42 ENGINEERING↗
DOE OSTI2021

Efficiency analysis of helium-cooled MAS DNP: case studies of surface-modified nanoparticles and homogeneous small-molecule solutions

Despite the growing number of successful applications of dynamic nuclear polarization (DNP)-enhanced magic-angle spinning (MAS) NMR in structural biology and materials science, the nuclear polarizations achieved by current MAS DNP instrumentation are still considerably lower than the theoretical maximum. Here, the method could be significantly strengthened if experiments were performed at temperatures much lower than those currently widely used (~100 K). Recently, the prospects of helium (He)-cooled MAS DNP have been increased with the instrumental developments in MAS technology that uses cold helium gas for sample cooling. Despite the additional gains in sensitivity that have been observed with He-cooled MAS DNP, the performance of the technique has not been evaluated in the case of surfaces and interfaces that benefit the most from DNP. Herein, we studied the efficiency of DNP at temperatures between ~30 K and ~100 K for organically functionalized silica material and a homogeneous solution of small organic molecules at a magnetic field B 0 = 16.4 T. We recorded the changes in signal enhancement, paramagnet-induced quenching and depolarization effects, DNP build-up rate, and Boltzmann polarization. For these samples, the increases in MAS-induced depolarization and DNP build-up times at around 30 K were not as severe as anticipated. In the case of the surface species, we determined that MAS DNP at 30 K provided ~10 times higher sensitivity than MAS DNP at 90 K, which corresponds to the acceleration of experiments by multiplicative factors of up to 100.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Anomalous nanoparticle surface diffusion in LCTEM is revealed by deep learning-assisted analysis

Significance Liquid cell transmission electron microscopy (LCTEM) is an emerging technique, which enables nanoscale visualization and tracking of single nanoparticles near interfaces with unprecedented spatial resolution. Here, we studied the diffusion of nanoparticles in LCTEM experiments using techniques powered by deep neural networks and statistical tests. We observed two underlying regimes of diffusive behavior which are governed by the interaction of the electron beam, the nanoparticle, the nearby substrate, and the liquid environment. This understanding forms the foundation to use LCTEM for single-nanoparticle tracking for a broad range of nanoparticles, interfaces, and liquids.

Jamali, Vida↗
DOE OSTI2020

Analysis of the thermodynamic stability of ThO 2 and UO 2 surfaces in the presence of surfactant ligands

Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Remarkable progress has been made in the controlled synthesis of NCs of stable elements in the past two decades; however, the knowledge of the NCs of actinide compounds has been considerably limited due the difficulties in handling them both experimentally and theoretically. Actinide compounds, especially actinide oxides, play a critical role in many stages of the nuclear fuel cycle. Recently, a non-aqueous surfactant assisted approach has been developed for the synthesis of actinide oxide NCs with different morphologies, but an understanding of its control factors is still missing to date. Herein we present a comprehensive study on the low index surfaces of thorium dioxide (ThO 2 ) and their interactions with relevant surfactant ligands using density functional calculations. A systematic picture on the thermodynamic stability of ThO 2 NCs of different sizes and shapes is obtained employing empirical models based on the calculated surface energies. It is found that bare ThO 2 NCs prefer the octahedral shape terminated by (111) surfaces. Oleic acid displays selective adsorption on the (110) surface, leading to the shape transformation from octahedrons to nanorods. Other ligands such as acetylacetone, oleylamine, and trioctylphosphine oxide do not modify the equilibrium shape of ThO 2 NCs. This work provides atomic level insights into the anisotropic growth of ThO 2 NCs that was recently observed in experiments, and thus may contribute to the controlled synthesis of actinide oxide NCs with well-defined size and shape for future applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Deep abiotic weathering of pyrite

Pyrite is a ubiquitous iron sulfide mineral that is oxidized by trace oxygen. The mineral has been largely absent from global sediments since the rise in oxygen concentration in Earth’s early atmosphere. We analyzed weathering in shale, the most common rock exposed at Earth’s surface, with chemical and microscopic analysis. By looking across scales from 10 −9 to 10 2 meters, we determined the factors that control pyrite oxidation. Under the atmosphere today, pyrite oxidation is rate-limited by diffusion of oxygen to the grain surface and regulated by large-scale erosion and clast-scale fracturing. We determined that neither iron- nor sulfur-oxidizing microorganisms control global pyrite weathering fluxes despite their ability to catalyze the reaction. This multiscale picture emphasizes that fracturing and erosion are as important as atmospheric oxygen in limiting pyrite reactivity over Earth’s history.

58 GEOSCIENCES↗
DOE OSTI2022

Long‐Term Observations of Turbulence Vertical Velocity Spectra in a Convective Mixed Layer: Dependence on Land‐Surface Forcing in the U.S. Southern Great Plains

Doppler lidar vertical velocity retrievals were analyzed for the scale and structure of mixed-layer turbulence over a 7-year period, on fair-weather warm season days (442 cases) in the U.S. Southern Great Plains. Based on the hypothesized influence of land-surface forcing and updraft size on convective boundary layer clouds, a spectral analysis was performed to quantify effects of surface forcing (surface buoyancy flux, friction velocity, and evaporative fraction) on turbulence scale. Significant (order-of-magnitude) variations in spectral density were found in the energy-production subrange and mesoscale regimes. Integral scale decreased with increasing buoyancy flux (and Monin-Obukhov stability parameter), while spectral density in the energy-production subrange increased, implying a transition to buoyancy-driven cellular structures with narrower updrafts. The influence of stability parameter was limited to the neutral to convective transition, and could not explain the wide variation in spectral density in the mesoscale regime. However, high friction velocity (u* > 0.5 m s –1 ) was associated with larger integral scale (updraft width), and a greater portion of spectral density in the mesoscale regime. Lidar profiles and radar reflectivity for individual cases revealed evidence of roll and wave-like structures contributing to mesoscale variability on high friction velocity days, suggesting shear instabilities on days with wetter land surface conditions and smaller buoyancy flux. The role of friction velocity emphasizes the multivariate nature of surface influences on turbulence, and implies that variance-based turbulence closures may not be adequate for capturing effects of surface forcing on updraft size.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Turbulence-Resolving Simulations of Hurricane Laura (2020): Insights Into Extreme Winds and Eyewall Turbulence

Extreme weather events pose significant risks to coastal and offshore energy infrastructure. In this work, we investigate the structure of mean winds and turbulence near the surface ( z < 300 m) that occurred during Hurricane Laura in 2020 on the US Gulf Coast. To this end, we perform turbulence-resolving simulations (..delta..x = 33.33 m) that encompass the entire eyewall of Hurricane Laura by introducing a novel method that we will refer to as Moving-Mesoscale to Static-LES Integrated Coupling (MOSAIC). The simulation results are validated against surface, boundary-layer, and mid-tropospheric observations. Our analysis of the extreme wind conditions near the surface indicates that the mean wind and turbulence profiles vary greatly at and near the eyewall, resulting in extreme values of mean wind speed (U > 50 m * s-1) and turbulence kinetic energy (k ~ 50 m2 * s-2) at altitudes above 50 m . To investigate in detail the nature of turbulence within the eyewall of the storm, we conduct higher-resolution simulations (..delta..x = 11.11 m) of a portion of the hurricane. We provide a comprehensive statistical description of turbulence in the eyewall region, highlighting the need to employ ..delta..x ~ 10 m grid spacing to capture the integral length-scales near the surface, second- and higher-order central moments (i.e., skewness and kurtosis), and spectral coherence in the flow accurately. These numerical simulations provide the most detailed description of mean winds and turbulent conditions within the eyewall of a historical tropical cyclone to date, illustrating how high-resolution simulations can enhance limited turbulence measurements in hurricanes and giving insight into the extreme conditions threatening offshore and coastal infrastructure.

17 WIND ENERGY↗
DOE OSTI2026

Quasi-In-Situ Analysis of Electrode Top Atomic Layers via High-Sensitivity Low-Energy Ion Scattering and Potential-Controlled Sample Transfer

Electrocatalytic reactions involve interfacial interactions between the surfaces of electrodes and reactive species at an electrolyte interface. There are presently no universal or unambiguous methods to directly assay the active top atomic layer composition that influences the reactivity of these electrodes under relevant operating conditions. Low-energy ion scattering (LEIS) spectroscopy is a surface characterization technique that yields compositional analysis of the outermost atomic layer of a material, but it must be performed in ultrahigh vacuum (UHV). Application of LEIS measurements to electrochemical materials that are removed from ambient liquid-phase environments thus leaves an open question as to whether the surface that is transferred to UHV is truly the surface that manifested during the electrochemical reaction. Toward the goal of preserving the active surface state, we developed a sample transfer workflow for LEIS enabling air-free removal and drying of an electrode from an electrochemical cell while maintaining control of the potential using an auxiliary electrode. The potential-controlled emersion method was demonstrated to give distinct potential-dependent surface compositions for a Cu−Pd alloy relative to removal after uncontrolled return to open-circuit potential. A Cu-enriched surface was found at anodic potential and a Pd-enriched surface at cathodic potential, suggesting that the approach can be used to retain representative atomic configurations during transfer. Since adsorbates will often persist from the reaction environment, conventional sample pretreatment methods for removal, including atomic O and atomic H exposure, were also contrasted. Both methods were found to differ with results from incidental low-dose depth profiling by the LEIS primary ion source, which removes adventitious species and surface atoms during the course of repeated measurements. These depth profiles were found to be sensitive to sample history and thus qualitatively informative, despite the possible changes induced by ion damage. The results exhibit (i) the need for complete control over the polarization state of the sample at all times (no excursions to open circuit during transfer) and (ii) the utility of low-dose depth profiling to capture changes in the near-surface composition.

Alloys↗
DOE OSTI2022

Effect of Coaxial Electrode Geometry on the Electric Field Enhancement Factor for a High Voltage Vacuum Gap

We present an experimental analysis of the change in the electric field enhancement factor with varying gap size and penetration depth (P.D) of cathode into anode for a coaxial vacuum gap, diagnosed using Fowler–Nordheim analysis and optical imaging via scanning electron microscope (SEM) and time integrated Digital single lens reflex camera (DSLR). Data were collected on the Coaxial Gap Breakdown Machine (240 A, 25 kV, 150 ns, 0.1 Hz). Experiments using five different gap sizes at nine different P.Ds are compared over runs comprising 50 shots for each case. The results show a strong link between enhancement factor and gap size, with P.D and surface topology. For large gap sizes, 150, 330, and 700 μm, the average enhancement factor value increases with increasing P.D. For smaller gap sizes, 50 and 100 μm, the average enhancement factor decreases with P.D. SEM imaging before and after plasma formation for each gap size allows for quantifying surface finish, microprotrusion growth, average blast diameter, and an estimation of the surface area breakdowns occupy. Time integrated DSLR imaging analysis of the gap at each shot allows for a determination of the distribution of breakdowns about the circumference of the gap for each case tested. Here, the Fowler–Nordheim analysis allows for a quantitative analysis of the surface roughness of all gap sizes tested. Results show that for large gap sizes, the gap geometry and increasing area of breakdown is the main cause for increasing average enhancement factor. For small gap sizes, the dominant driving factor for small average enhancement factors—that subsequently decrease with P.D—is significant changes in surface topology due to an increased number of breakdowns.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Evaluation of a Geotechnical Compaction Model to Estimate Sediment Deformation

When surface ruts from vehicle activity occur above archeological deposits, there is a potential for an impact to the archeological record to occur. While impacts to the soil surface are relatively straightforward to describe, sub-surface disturbances are more difficult to quantify. In particular, disturbances to buried archeological materials can be difficult to characterize. Materials can be damaged by surface disturbances, but they can also be impacted even if they stay intact. Interpretation of intact materials relocated within the sediment column can be problematic. Traditional characterization methods (e.g. excavation) can also disturb archaeological materials. Here, we present a geotechnical compaction model that can be used to assist with sub-surface characterization under vehicle ruts formed during off-road travel. The model is based on a Boussinesq analysis of stress increase below a surface load. The change in bulk density resulting from compaction is assumed to be proportional to the stress increase. The model results were compared against pilot scale tests conducted with homogeneous sediment and field scale in-situ tests. The results indicate that the model generally agreed with measurements to within 20%, although only a single soil type was evaluated in these studies, with a narrow range of initial bulk densities and rut depths. While application of the model across a broader matrix of soil types, bulk densities and rut depths would increase confidence in the model, it appears that the model may be suitable for use in archeological field investigations. Potential uses include both compliance and research based field applications.

Fritz, Brad G.↗
DOE OSTI2021

AIMD simulations of water over transition metal surfaces

AIMD simulations of water molecules over (111) surfaces of Ag, Au, Cu, Pt, Pd, and Rh, (211) and (100) surfaces of Ag, Au, Cu, and Pt, and (0001) surface of Ru. Data used for analysis in "OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces," which can be found on ChemRxiv with DOI 10.26434/chemrxiv-2021-dkb6l.

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

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to name a few. Here, we report an implementation of the fewest-switches surface hopping algorithm in the NWChem computational chemistry program. Here the surface hopping method is combined with linear-response time-dependent density functional theory calculations of adiabatic excited state potential energy surfaces. To treat quantum transitions between arbitrary electronic Born{Oppenheimer states, we have implemented both numerical and analytical differentiation schemes for derivative non-adiabatic couplings. A numerical approach for the time-derivative non-adiabatic couplings together with an analytical method for calculating non-adiabatic coupling vectors is an efficient combination for surface hopping approaches. Additionally, electronic decoherence schemes and a state reassigned unavoided crossings algorithm are also implemented to improve the accuracy of the simulated dynamics and to handle trivial unavoided crossings. We apply our code to study the ultrafast decay of photoexcited benzene, including a detailed analysis of the potential energy surface, population decay time scales, and vibrational coordinates coupled to the excitation dynamics. The development presented in this work is a baseline for future implementations of more sophisticated frameworks for simulating of non-adiabatic molecular dynamics in NWChem.

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

Enhanced PDV waveform search and analysis method using parallel circular-convolution / cross-correlation for improved dynamic surface velocity extraction [Poster]

Previous work on exhaustive search methodologies for extracting best-match parameters pertaining to dynamic surface quantities from PDV was done by cross-correlating synthetically generated PDV waveforms with observed counterparts using the circular-convolution theorem. This work was further developed into an open-source PDV analysis toolkit called CCPDVANALYSIS which expands upon and enhances the previously tested methods by parallelizing serial algorithmic components and incorporating a comprehensive script library for different flavors of instantaneous frequency functions utilized in generating synthetic PDV waveforms. Results of these enhancements have been shown to markedly decrease execution times of exhaustive search and extraction algorithms and produce improved velocity recoveries for low-velocity and dynamically varying velocity signals. The CCPDVANALYSIS script library demonstrates an advanced method for extracting velocities from low-velocity and non-constant velocity signals further extending and improving the methods beyond capabilities of traditional frequency domain tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

The wettability of a polymer surface–related to its hydrophobicity or tendency to repel water–can be crucial for determining its utility, such as for a coating or a purification membrane. While wettability is commonly associated with the macroscopic measurement of a contact angle between surface, water, and air, the molecular physics that underlie these macroscopic observations are not fully known, and anticipating relative behavior of different polymers is challenging. To address this gap in molecular-level understanding, we use molecular dynamics simulations to investigate and contrast interactions of water with six chemically distinct polymers: polytetrafluoroethylene, polyethylene, polyvinyl chloride, poly(methyl methacrylate), Nylon 66, and polyvinyl alcohol. We show that several prospective quantitative metrics for hydrophobicity agree well with experimental contact angles. Moreover, the behavior of water in proximity to these polymer surfaces can be distinguished with analysis of interfacial water dynamics, extent of hydrogen bonding, and molecular orientation–even when macroscopic measures of hydrophobicity are similar. The predominant factor dictating wettability is found to be the extent of hydrogen bonding between polymer and water, but the precise manifestation of hydrogen bonding and its impact on surface-water structure varies. In the absence of hydrogen bonding, other molecular interactions and polymer mechanics control hydrophobic ordering. Furthermore, these results provide new insights into how polymer chemistry specifically impacts water-polymer interactions and translates to surface hydrophobicity. Such factors may facilitate the design or processing of polymer surfaces to achieve targeted wetting behavior, and presented analyses can be useful in studying the interfacial physics of other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding the Cold Season Arctic Surface Warming Trend in Recent Decades

Abstract Whether sea‐ice loss or lapse‐rate feedback dominates the Arctic amplification (AA) remains an open question. Analysis of data sets based upon observations reveals a 1.11 K per decade surface warming trend in the Arctic (70°–90°N) during 1979–2020 cold season (October–February) that is five times higher than the corresponding global mean. Based on surface energy budget analysis, we show that the largest contribution (∼82%) to this cold season warming trend is attributed to changes in clear‐sky downward longwave radiation. In contrast to that in Arctic summer and over tropics, a reduction in lower‐tropospheric inversions plays a unique role in explaining the reduction of the downward longwave radiation associated with atmospheric nonuniform temperature and corresponding moisture changes. Our analyses also suggest that Arctic lower‐tropospheric stability should be considered in conjunction with sea‐ice decline during the preceding warm season to explain AA.

54 ENVIRONMENTAL SCIENCES↗