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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mobility of tungsten clusters on tungsten surfaces

It is reported on an accelerated molecular dynamics investigation of surface transport mechanisms on W surfaces. These mechanisms likely influence the formation of nano-fuzz in fusion plasma-facing conditions. The simulations use an embedded-atom potential to investigate the diffusion mechanisms of W clusters (W n , n = 2–9) on W(1 1 0) and W(1 0 0) surfaces at 1000 K, reaching timescales beyond 10 microseconds. A number of fast moving adatom species, W n (n = 2–6), were observed. In contrast, slightly larger clusters W n (n = 7–9), especially W 8 , exhibit significantly lower diffusivities. The diffusion mechanisms of W n clusters on the W(1 1 0) surface are complex, with the most common elementary steps involving hops of monomers and dimers. Moreover, we observe tetramer hopping in the diffusion processes of W n (n = 4–7), trimer hopping in W n (n = 5, 6, 8), and pentamer hopping in W 5 on the W(1 1 0) surface. W n (n ≤ 3) and metastable W n (n > 3) clusters on the W(1 0 0) surface diffuse predominantly through monomer exchange with surface atoms. However, W clusters containing square tetramers are essentially immobile on the W(1 0 0) surface at 1000 K.

Instruments & Instrumentation↗
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↗
NASA NTRS1993

An almost 'perfectly' diffuse, 'perfect' reflector for far-infrared reflectance calibration

Specular and diffuse reflectance measurements made near normal incidence of two very rough, solid aluminum surfaces are presented for the wavelength range from 2.2 to 512 microns. The diffuse measurements made at nonspecular angles by two different detectors indicate that between 33 and 201 microns the reflectance of one surface is nearly Lambertian (isotropic) with a bidirectional reflectance distribution function (BRDF) value within 32 percent of the theoretical value of (1/pi)/sr for a perfectly diffuse, perfect reflector. Photometric reflectance spectra at the specular angle show that between 6.9 and 100 microns the specular BRDF of these surfaces is within 5 percent of the theoretical value of (1/pi)/sr. At longer wavelengths of 235, 320, and 512 microns the specular reflectance rapidly departs from that of a perfectly diffuse, perfect reflector. The two samples studied have rms surface roughnesses of 44 and 60 microns. A durable metal surface with these near perfect reflectance characteristics can be advantageously used in the FIR as a black-body source, the interior surface of an integrating sphere, and most especially as an absolute calibration standard. BRDF measurements at 40 deg incidence, though still highly diffuse, show a significant departure from Lambertian reflectance.

Smith, Sheldon M.↗
DOE OSTI2019

Localized Corrosion: Passive Film Breakdown vs. Pit Growth Stability: Part IV. The Role of Salt Film in Pit Growth: A Mathematical Framework

In Part II of this series, a framework for pit stability established, and it was expanded in Part III to describe salt film formation in pits. It was shown that a salt film was not required for pit stabilization; it is just a consequence of a pit achieving diffusion-controlled growth. A salt film can form on the surface of both metastable and stable pits when the maximum pit dissolution current density, i diss,max , exceeds the diffusion-limited current density, i lim . Based on this clarifying framework, this paper shows mathematically that the main function of a salt film is to adjust the actual potential at pit surface by regulating its thickness, thus to restrict the anodic dissolution rate of pit surface metal at the value of diffusion-limited current density. As a result, the film thickness will respond to any changes in the applied potential, temperature, pit depth, ohmic potential drop in the solution and perforation radius of the pit cover. Additionally, the pit stability criteria that have been discussed previously in the literature are reinterpreted using the new framework, and they are unified by the critical temperatures, potentials and pit depths for pit stabilization and salt film formation proposed in Part III.

36 MATERIALS SCIENCE↗
NASA NTRS1977

High efficiency GaAs solar cells

The present status of the GaAlAs/GaAs heteroface solar cell program is reported. Studies have been concentrated on GaAlAs/GaAs heteroface solar cells; however, some research has been conducted on thin junction, diffused GaAs solar cells. Emphasis has been on obtaining high efficiency (18% to 20%) GaAs solar cells. Two problems that have limited the efficiency of GaAs solar cells are the high recombination velocity of carriers near the surface and the low minority carrier diffusion length in n-GaAs.

Walker, G. H.↗
NASA NTRS1979

Solar-wind interactions with the moon - Role of oxygen ions

The role of oxygen ions in the solar-wind interactions with the lunar surface due to tenuous atmosphere and magnetic field is examined. The interaction results in an absorption of the solar-wind corpuscles producing no upstream bowshock but a cavity downstream, and the oxygen ionic species undergo a set of reactions with the lunar minerals and the solar-wind derived trapped gases. The oxygen concentrations in the lunar surface material and the solar-wind species flux are discussed, noting that for the contributions of oxygen from the lunar surface grains to the atmosphere, the diffusion coefficients of oxygen atom and molecules should be known. The coefficients are calculated by using the apparent lifetimes of oxygen in the lunar material, and the atmospheric concentration of oxygen atoms and molecules near the lunar surface were compared with the Apollo 17 lunar orbital data.

Mukherjee, N. R.↗
DOE OSTI2018

Three Regimes of Polymer Surface Dynamics under Crowded Conditions

In this work, single-molecule tracking was used to characterize the mobility of poly(ethylene glycol) chains at a solid–liquid interface over a wide range of surface coverage. Trajectories exhibited intermittent motion consistent with a generalized continuous time random walk (CTRW) model, where strongly confined “waiting times” alternated with rapid flights. The presence of three characteristic regimes emerged as a function of surface coverage, based on an analysis of effective short-time diffusion coefficients, mean-squared displacement, and CTRW distributions. The dilute “site-blocking” regime exhibited increasing short-time diffusion, less confined behavior, and shorter waiting times with higher surface coverage, as anomalously strong adsorption sites were increasingly passivated. At intermediate values of surface coverage, the “crowding” regime was distinguished by the exact opposite trends (slower, more confined mobility), presumably due to increasing intermolecular interactions. The trends reversed yet again in the “brush” regime, where adsorbing molecules interacted weakly with a layer of extended overlapping chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effects of Mineral Impurities and Heat on Uranium(VI) Sorption onto Bentonite (Final Report)

Most nuclear waste disposal options include compacted bentonite, consisting of montmorillonite clay, as part of a barrier system to minimize contaminant mobility. Uranium (U) is the primary element in spent nuclear fuel, and from an environmental perspective, a potential contaminant of water resources. Furthermore, uranium may control nuclear fuel degradation rates and the consequent release of other radioactive contaminants based on its diffusive transport away from waste canisters. Uranium sorption onto clay and other mineral surfaces is expected to limit U(VI) mobility in these systems. However, at this point a prediction of U(VI) sorption and transport behavior in performance assessment (PA) models is complicated by a series of factors, such as: (1) the presence of various U(VI) solution species with different charges and sorption characteristics; (2) the complex microstructure of montmorillonite clay resulting in two types of clay porosities and multiple sorption sites; (3) the largely unknown effects of bentonite mineral impurities on pore water chemistry, U(VI) sorption and diffusion behavior; and (4) the potential impacts of heat, generated by the decay of spent fuel, on mineralogical and microstructural transformations, and any subsequent effects on radionuclide sorption and mobility. In this project, we investigated the effects of calcite impurities on U(VI) sorption and diffusion onto montmorillonite before and after mineral exposure to heat. Overall, our main goals were to: 1. Gain a mechanistic understanding of the effects of calcite impurities on U(VI) sorption and diffusion in montmorillonite/bentonite at variable chemical conditions, and before and after mineral exposure to heat; and to 2. Work towards the development of new surface complexation and diffusion models to predict U(VI) sorption and mobility in montmorillonite/bentonite while accounting for the impacts of calcite impurities and heat. In order to achieve these goals, we pursued the following research objectives and tasks: 1. Characterize the effects of calcite impurities on U(VI) sorption onto Na-montmorillonite, and evaluate if and how these effects change due to solids’ exposure to heat (Task 1). 2. Characterize U(VI) surface speciation in solid samples from Task 1, with a particular focus on U(VI) precipitates and co-precipitates (Task 2). 3. Test the relevance of observed changes in U(VI) sorption characteristics for U(VI) diffusive transport behavior in bentonite barriers (Task 3). 4. Evaluate the exclusion of anionic U(VI) solution complexes from clay nanopores (Task 4). 5. Building on Tasks 1-4, start the development of new surface complexation and reactive transport models that can simulate and predict U(VI) sorption and diffusion in complex bentonite systems (Task 5). A detailed description of all tasks, and their specific results and conclusions is provided in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Tritium Transport Modeling at the Pore Scale in Ceramic Breeder Materials Using TMAP8

Fusion reactors depend on the blanket material to breed and release tritium at the same rate or faster than it is consumed by the fusion reaction. Cellular ceramic breeders (CCBs) are dense materials that can maintain a high tritium breeding ratio while promoting tritium release because of highly connected pores. Assessing the tritium breeding capabilities of these materials requires a combination of extensive experimental and modeling efforts. In this work, we develop and calibrate a multiphysics model of tritium transport. This novel model accounts for ceramic and pore diffusion, trapping and detrapping, and several surface reactions at the pore surface. We perform a sensitivity analysis and calibrate the model by comparing its predictions against experimental measurements of deuterium absorption. The calibrated model is then used to model tritium absorption in samples with different pore microstructures to investigate the effect of pore interconnectivity on tritium absorption. The model is part of the development of the multiscale, multiphysics framework for tritium transport [i.e., the Tritium Migration Analysis Program (TMAP8)], which is itself built on top of the finite-element multiphysics framework multiphysics object-oriented simulation environment (MOOSE). This study demonstrates some of TMAP8’s capabilities and is the first step toward assessing the tritium breeding capabilities of ceramic breeder material designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

Analysis of Aerothermal Heating Over Reusable Single-Stage to Orbit Vehicles

Using the General Aerodynamic Simulation Program (GASP) with finite-rate surface catalysis and radiative equilibrium surface temperature conditions, a computational study has been conducted to predict three-dimensional aero-convective heating over the proposed reusable single-stage to orbit vehicles. The solutions for three basic classes of usable single-stage-to-orbit vehicles, including wing body, lifting body and vertical lander, are presented and compared to provide information for vehicle design. The free stream conditions used in this study occur at an altitude of 57.5 km, ambient density of 4.129e-4 kg/cubic m, and velocity of 4,849 m/s. The convective heating over the vehicle surface in both laminar and turbulent flow regimes were computed. The Baldwin-Lomax algebraic model with a modified van Driest damping factor was applied in the turbulent flow calculations. A bifurcation model which guarantees the conservation of mass diffusive fluxes was adopted to account for the multi-species mass diffusion. The effects of turbulence and surface catalysis on the surface heating are discussed in detail The solutions indicate the degree of oxygen dissociation over the leeward side is sensitive to the shape of vehicle body. Predicted convective heating over the entire surface of lifting body is strongly affected by the presence of surface catalysis. For wing body and vertical lander, the surface catalysis effect does not appear to be important in the far downstream region, and turbulence is the dominant effect on the heating prediction in this region.

Chen, Y. K.↗
DOE OSTI2019

Graphene: a Barrier to Hydrogen Permeation

Small area freestanding monolayer graphene has been shown to be impermeable to standard gases including hydrogen and helium.1 Several recent reports have suggested that graphene can be used as a hydrogen permeation barrier on metals.2 Those studies have relied on electrochemical hydrogen permeation measurements, which do a good job reproducing bulk permeability compared to gaseous diffusion but do not always reflect the real surface effects due to the difference in driving forces. This problem is magnified when measuring the permeability of thin coatings, which are dominated by surface effects. For this reason, we performed gas driven hydrogen permeation measurements of graphene coated metal samples. The diffusion of hydrogen through a metal can be described using Fick's and Sievert's Laws. Graphene-coated copper foils were prepared using chemical vapor deposition (CVD) with a methane precursor. Photo-reduced graphene samples were prepared by first sputtering a layer (∼15 nm) of copper on top of stainless steel foils. Graphene oxide in ethanol solutions were then drop cast on the surface and photo reduced using a neon lamp. A custom-designed apparatus has been assembled for measuring the hydrogen permeability of various materials. The operating principle of the system is as follows: A sample is sealed between the fore-sample and post-sample chambers using standard vacuum gaskets. Hydrogen is introduced into the fore sample region at varying pressures while the post sample region is maintained under high vacuum. Due to the concentration gradient, hydrogen then diffuses through the material and is detected using a quadrupole mass spectrometer. This process is repeated at several temperatures. The mass spectrometer was calibrated using an orifice with known conductance in place of the sample. Data collection and reduction were automated using scripts written in LabVIEW and Octave, respectively. We saw a decrease in the hydrogen permeability of copper after adding graphene to the surface for small temperature steps. This result is also observed when considering temperature steps of 20 K. Future Work: Apply this methodology to graphene-coated 316L stainless steel. The hydrogen permeability of 316L steel should also decrease with the addition of graphene to the surface. Determine methods for graphene defect reduction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Diffusion coefficients in the envelopes of white dwarfs

The diffusion of elements is a key process in understanding the unusual surface composition of white dwarfs and their spectral evolution. The diffusion coefficients of Paquette et al. have been widely used to model diffusion in white dwarfs. In this work, we perform new calculations of the coefficients of interdiffusion and ionic thermal diffusion with (1) a more advanced model that uses a recent modification of the calculation of the collision integrals that is more suitable for the partially ionized, partially degenerate, and moderately coupled plasma and (2) classical molecular dynamics. The coefficients are evaluated for silicon and calcium in white dwarf envelopes of hydrogen and helium. A comparison of our results with Paquette et al. shows that the latter systematically underestimates the coefficient of interdiffusion yet provides reliable estimates for the relatively weakly coupled plasmas found in nearly all types of stars, as well as in white dwarfs with hydrogen envelopes. In white dwarfs with cool helium envelopes (${T}_{\mathrm{eff}}$ < 15,000 K), the difference grows to more than a factor of two. We also explored the effect of the ionization model used to determine the charges of the ions and found that it can be a substantial source of discrepancy between different calculations. Finally, we consider the relative diffusion timescales of Si and Ca in the context of the pollution of white dwarf photospheres by accreted planetesimals and find factor of ≳3 differences between calculations based on Paquette et al. and our model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Valuation of Surface Coatings in High-Energy Density Lithium-ion Battery Cathode Materials

Artificial barriers, usually with either electrochemically active or inactive coating materials, are deployed on cathode material surfaces to mitigate detrimental side reactions by suppressing direct contact of cathode and electrolyte called surface coatings. These surface coatings are commonly known to increase the wettability of liquid electrolyte and reduce the interfacial charge transfer resistance. An important caveat is the selection of appropriate coating material with appropriate thickness for achieving enhanced electrochemical performance. As modern battery materials are increasingly developed with some type of surface coating, a careful and thorough examination of their role in mitigating the cycle life issues of cathode materials is paramount. Here, this comprehensive review article extensively covers the selection criteria of coating materials based on their chemical and physical properties and electrochemical functionalities. Additionally, the article discusses the concept of critical coating thickness and methods of achieving homogeneous coating architectures that deliver desired performance benefits. Furthermore, this comprehensive article summarizes the recent advancements, effectiveness, necessity of cathode surface coatings and identifies the key aspect of structure-property correlation between coating type/thickness and lithium-ion diffusion through coating layers as the linchpin that validates surface coating approaches especially for high capacity nickel-rich cathodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Rapid Alloy Surface Engineering through Closed-Vessel Reagent Pyrolysis

For rapid surface engineering of Cr-containing alloys by low-temperature nitrocarburization, we introduce a process based on pyrolysis of solid reagents, e.g., urea, performed in an evacuated closed vessel. Upon heating to temperatures high enough for rapid diffusion of interstitial solute, but low enough to avoid second-phase precipitation, the reagent is pyrolyzed to a gas atmosphere containing molecules that (i) activate the alloy surface by stripping away the passivating Cr 2 O 3 -rich surface film (diffusion barrier) and (ii) rapidly infuse carbon and nitrogen into the alloy. We demonstrate quantitatively that this method can generate a subsurface zone with concentrated carbon and nitrogen comparable to what can be accomplished by established (e.g., gas-phase- or plasma-based) methods, but with significantly reduced processing time. As another important difference to established gas-phase processing, the interaction of gas molecules with the alloy surface can have auto-catalytic effects by altering the gas composition in a way that accelerates solute infusion by providing a high activity of HNCO. The new method lends itself to rapid experimentation with a minimum of laboratory equipment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microbubble dynamics and heat transfer in boiling droplets

Dissipating large heat fluxes from a surface is critically important in numerous industrial and natural applications. Boiling based spray cooling and surface texturing are two of the most promising methods being investigated to address this problem. Although our understanding on these topics has significantly improved over past decades, critical gaps remain in the knowledgebase stymieing the realization of their full potential. As an example, while bubble growth in pool boiling have been investigated in detail, comparatively little is known about how the bubbles evolve inside boiling drops. In the present work, we have investigated for the first time, the microbubble dynamics inside water droplets boiling on superhydrophilic textured substrates using high-speed X-ray phase contrast imaging (XRPCI). Our observations show that the transient bubble density variation follows similar characteristics irrespective of the texture spacing at a given surface temperature. For an example microstructure, we found that the number of discrete bubbles on the surface decreases as temperature is increased although their growth rate increases. Here, we observe that bubble growth is highly non-uniform during the lifetime of a drop on the surface. Initially, bubbles grow under diffusion-limited regime, but at later times they grow as ~t 1.45 due to combined effects of coalescence and evaporation. In some conditions, we found that bubbles shrink dramatically af- ter the initial growth spurt presumably due to severe quenching of the surface, and migration of bubbles on the surface. Using the bubble sizes, for the first time we analyzed the heat flux removed by a single bubble and also by all the bubbles at a given time. We find that the highest dissipation through latent- heat component (~600 W/cm 2 ) occurs just in the beginning and thereafter it decreases. We expect that our findings and the analysis would guide further work on the topic and will aid in the overarching goal of engineering surfaces that are more efficient in boiling heat transfer.

42 ENGINEERING↗
DOE OSTI2025

Investigation of N 2 /O 2 plasma interaction with Pt-catalyst: effect of metastable adsorbates on product hysteresis

The coupling of catalysts and atmospheric-pressure plasma has the potential to improve the efficiency of certain catalytic reactions. Understanding the changes that the catalyst surface undergoes during exposure to plasma is key to improving plasma–catalytic performance. In this work, long term exposure of Pt–Al 2 O 3 powder catalyst to an Ar/N 2 /O 2 non-equilibrium atmospheric-pressure plasma-jet was investigated. Products produced by the interaction were analyzed downstream with Fourier-transform infrared spectroscopy while surface species were analyzed operandi with diffuse reflectance infrared Fourier transform spectroscopy. During exposure, the catalyst temperature was ramped cyclically between 100 °C and 350 °C to understand how substrate temperature affects the plasma–catalyst interaction. Long-lasting changes were revealed to take place on the catalyst surface during plasma exposure. At low temperatures, Pt–O and Pt–NO accumulate on the surface which react at elevated temperatures to form NO 2 . NO 2 initially appears to spill on to the Al 2 O 3 support as nitrites and nitrates instead of desorbing. Stable surface conditions are only achieved after prolonged plasma exposure, when nitrate sites on the Al 2 O 3 support are filled. By changing the catalyst temperature at various rates, the impact of total plasma species flux to the surface was analyzed. It was found that decreasing the heating rate increased the hysteresis in the pattern of NO 2 formation during thermal cycling. The variation with temperature demonstrates that plasma exposure results in a buildup of surface NO x and oxygen species which react or desorb at high temperatures. The observed changes are discussed from the generic viewpoint that a non-equilibrium plasma interacting with a catalyst at low temperature introduces metastable steady-state surface conditions. Upon heating above a threshold temperature, the introduced surface modifications can change either due to thermal effects, or, for a plasma environment, by additional interaction with the incident plasma species flux. The surface/material changes take place in a highly predictable fashion and after sufficient time above the threshold temperature reach a steady-state condition that is different from the transient behavior that is observed during initial heating. During cooling the plasma-surface interaction exhibits a different behavior than during heating, and this results in hysteresis of diverse observables. The metastability/hysteresis description appears quite generic and analogous to hysteresis behavior seen for different systems. Furthermore, it is expected to be useful for understanding the consequences of plasma–catalyst surface interactions for various systems.

36 MATERIALS SCIENCE↗