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Results for “Surface functionalization”

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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

In-operando surface-sensitive probing of electrochemical reactions on nanoparticle electrocatalysts: Spectroscopic characterization of reaction intermediates and elementary steps of oxygen reduction reaction on Pt

In this paper we present an in-operando spectroscopic study of the reaction intermediates involved in ORR on electrified Pt nanoparticle electrocatalysts. To accomplish this, we have synthesized Ag-Pt core–shell nanoparticles, that contain a thin shell of Pt (~1 nm) uniformly deposited on a larger Ag core (~60 nm). We show that these nanostructures are ideal platforms for in-operando Plasmon Enhanced Raman Spectroscopy (PERS) of ORR on Pt. We combined these PERS studies with DFT calculations to assign the measured vibrational spectra to relevant surface intermediates as a function of electrocatalyst potential. Overall, these vibrational assignments were further verified and validated by performing PERS measurements using de-oxygenated and heavy oxygen (O 2 -18) saturated electrolyte. These studies allowed us to identity the presence of critical reaction intermediates (OH, O 2 , OOH, and H 2 O) as the function of operating voltage on the Pt surface and derive voltage-dependent elementary step mechanisms of the reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Phase stabilization of VO{sub 2} thin films in high vacuum

A new growth approach to stabilize VO{sub 2} on Al{sub 2}O{sub 3} in high vacuum is reported by reducing vanadium oxytriisopropoxide (VTIP) with vanadium metal. Phase stabilization and surface wetting behavior were studied as a function of growth parameters. The flux balance of VTIP to V in combination with growth temperature was identified to be critical for the growth of high quality VO{sub 2} thin films. High V fluxes were required to suppress the island formation and to ensure a coalesced film, while too high V fluxes ultimately favored the formation of the undesired, epitaxially stabilized V{sub 2}O{sub 3} phase. Careful optimization of growth temperature, VTIP to V ratio, and growth rate led to high quality single phase VO{sub 2} thin films with >3.5 orders of magnitude change in resistivity across the metal-to-insulator transition. This approach opens up another synthesis avenue to stabilize oxide thin films into desired phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Distinct roles of land cover in regulating spatial variabilities of temperature responses to radiative effects of aerosols and clouds

Surface temperature responses to radiative perturbations due to aerosols and clouds are complicated by the land surface properties. To disentangle these complexities, this study, from a terrestrial surface energy budget perspective, isolates the underlying biophysical processes from the instantaneous radiative effects of aerosols and clouds on surface temperature using the National Center for Atmospheric Research Community Earth System Model version 1.2.1. It is found that in comparison with the global heterogeneous distributions of instantaneous radiative perturbations at the surface induced by aerosols and clouds, the spatial variations of the corresponding surface temperature responses to aerosol direct radiative effects (DRE) during the daytime and cloud radiative effects (CRE) during the nighttime are amplified. It is because of the consistent global distribution of the local surface climate sensitivity (a function of land cover properties such as surface roughness and Bowen ratio) with those of daytime DRE and nighttime CRE. By applying identical anthropogenic aerosol and precursor emissions over eight major past, present and projected future anthropogenic aerosol emitting regions (i.e. Brazil, China, East Africa, India, Indonesia, South Africa, United States and Western Europe), surface temperature responses to aerosol radiative cooling in the daytime and cloud radiative warming in the nighttime over these regions positively regulated by local surface climate sensitivities are prominent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Bulk and Surface Aqueous Speciation of Calcite: Implications for Low-Salinity Waterflooding of Carbonate Reservoirs

Low-salinity waterflooding (LSW) is ineffective when reservoir rock is strongly water-wet or when crude oil is not asphaltenic. Success of LSW relies heavily on the ability of injected brine to alter surface chemistry of reservoir crude-oil brine/rock (COBR) interfaces. Implementation of LSW in carbonate reservoirs is especially challenging because of high reservoir-brine salinity and, more importantly, because of high reactivity of the rock minerals. Both features complicate understanding of the COBR surface chemistries pertinent to successful LSW. Here, we tackle the complex physicochemical processes in chemically active carbonates flooded with diluted brine that is saturated with atmospheric carbon dioxide (CO 2 ) and possibly supplemented with additional ionic species, such as sulfates or phosphates. When waterflooding carbonate reservoirs, rock equilibrates with the injected brine over short distances. Injected-brine ion speciation is shifted substantially in the presence of reactive carbonate rock. Our new calculations demonstrate that rock-equilibrated aqueous pH is slightly alkaline quite independent of injected-brine pH. We establish, for the first time, that CO 2 content of a carbonate reservoir, originating from CO 2 -rich crude oil and gas, plays a dominant role in setting aqueous pH and rock-surface speciation. A simple ion-complexing model predicts the calcite-surface charge as a function of composition of reservoir brine. The surface charge of calcite may be positive or negative, depending on speciation of reservoir brine in contact with the calcite. There is no single point of zero charge; all dissolved aqueous species are charge determining. Rock-equilibrated aqueous composition controls the calcite-surface ion-exchange behavior, not the injected-brine composition. At high ionic strength, the electrical double layer collapses and is no longer diffuse. All surface charges are located directly in the inner and outer Helmholtz planes. Our evaluation of calcite bulk and surface equilibria draws several important inferences about the proposed LSW oil-recovery mechanisms. Diffuse double-layer expansion (DLE) is impossible for brine ionic strength greater than 0.1 molar. Because of rapid rock/brine equilibration, the dissolution mechanism for releasing adhered oil is eliminated. Also, fines mobilization and concomitant oil release cannot occur because there are few loose fines and clays in a majority of carbonates. LSW cannot be a low-interfacial-tension alkaline flood because carbonate dissolution exhausts all injected base near the wellbore and lowers pH to that set by the rock and by formation CO 2 . Finally, in spite of diffuse double-layer collapse in carbonate reservoirs, surface ion-exchange oil release remains feasible, but unproved.

02 PETROLEUM↗
NASA NTRS2005

Instrumentation and Measurements for Electron Emission from Charged Insulators

The electron was first discovered in 1898 by Sir John Joseph Thomson and has since been the subject of detailed study by nearly every scientific discipline. At nearly the same time Heinrich Rudolf Hertz conducted a series of experiments using cathode tubes, high potentials and ultraviolet light. When applying a large potential to a cathode he found that an arching event across the metal plates would occur. In addition, when shining an ultraviolet light on the metal he found that less potential was required to induce the spark. This result, taken together with other electrical phenomena brought about by the shining of light upon metal and was eventually termed the photoelectric effect. The work of Thomson and Hertz represent the beginning of electron emission studies and a body of ideas that pervade nearly all aspects of physics. In particular these ideas tell us a great deal about the nature of physical interactions within solids. In this thesis we will focus on the emission of electrons induced by an incident electron source over a range of energies, in which one can observe changes in emitted electron flux and energy distribution. In particular, when energetic particles impinge on a solid they can impart their energy, exciting electrons within the material. If this energy is sufficient to overcome surface energy barriers such as the work function, electron affinity or surface charge potential, electrons can escape from the material. The extent of electron emission from the material can be quantified as the ratio of incident particle flux to emitted particle flux, and is termed the electron yield.

Sim, Alec M.↗
DOE OSTI2012

Kinetic Modeling of RF Breakdown in High-Pressure Gas-filled Cavities

Recent studies have shown that high gradients can be achieved quickly in high-pressure gas-filled cavities without the need for long conditioning times, because the dense gas can dramatically reduce dark currents and multipacting. In this proj ect we use this high pressure technique to suppress effects of residual vacuum and geometry found in evacuated cavities to isolate and study the role of the metallic surfaces in RF cavity breakdown as a function of radiofrequency and surface preparation. A series of experiments at 805 MHz using hydrogen fill pressures up to 0.01 g/cm3 of H2 have demonstrated high electric field gradients and scaling with the DC Paschen law limit, up to ~30 MV/m, depending on the choice of electrode material. For higher fi eld stresses, the breakdown characteristics deviate from the Paschen law scaling. Fully-kinetic 0D collisional particle-in-cell (PIC) simulations give breakdown characteristics in H2 and H2/SF6 mixtures in good agreement with the 805 MHz experimental resu lts below this field stress threshold. The impact of these results on gas-filled RF accelerating cavity design will be discussed.

43 PARTICLE ACCELERATORS↗
NASA NTRS2008

Structural, Physical, and Compositional Analysis of Lunar Simulants and Regolith

Relative to the prior manned Apollo and unmanned robotic missions, planned Lunar initiatives are comparatively complex and longer in duration. Individual crew rotations are envisioned to span several months, and various surface systems must function in the Lunar environment for periods of years. As a consequence, an increased understanding of the surface environment is required to engineer and test the associated materials, components, and systems necessary to sustain human habitation and surface operations. The effort described here concerns the analysis of existing simulant materials, with application to Lunar return samples. The interplay between these analyses fulfills the objective of ascertaining the critical properties of regolith itself, and the parallel objective of developing suitable stimulant materials for a variety of engineering applications. Presented here are measurements of the basic physical attributes, i.e. particle size distributions and general shape factors. Also discussed are structural and chemical properties, as determined through a variety of techniques, such as optical microscopy, SEM and TEM microscopy, Mossbauer Spectroscopy, X-ray diffraction, Raman microspectroscopy, inductively coupled argon plasma emission spectroscopy and energy dispersive X-ray fluorescence mapping. A comparative description of currently available stimulant materials is discussed, with implications for more detailed analyses, as well as the requirements for continued refinement of methods for simulant production.

Greenberg, Paul↗
DOE OSTI2025

Thermal Performance of Triply Periodic Minimal Surface Lattice Structures in Single-Phase Dielectric Fluid Cooling of Power Electronics

Additive manufacturing has transformed thermal management by enabling the production of complex, optimized geometries that conventional manufacturing methods cannot achieve. This study investigates the single-phase convective heat transfer performance of gyroid triply periodic minimal surface (TPMS) lattice structures with functional porosity. TPMS structures provide high surface area to volume ratios and are amenable to 3D printing. A gyroid numerical model was created and validated against an existing experimental study with a similar feature size to the investigated geometries. The TPMS structure has a periodic width of 1.6 mm, a length of 10 mm, and a height of 4 mm, with a functional porosity ranging from 0.5 to 0.8, decreasing with distance from the heated surface. Three different flow configurations were examined for an inlet fluid temperature of 70 °C. The inlet velocities range from 0.01 to 1.2 m/s, corresponding to a Reynolds number range of 10–900 with a heat flux of 50 W/cm 2 applied at the base. AmpCool ® AC-110 dielectric fluid (Prandtl number 59.5) was used as the coolant. Thermal performance and friction characteristics were studied for the three flow orientations. The parallel flow configuration was identified as the most efficient for heat removal. A detailed analysis of the numerical results highlights the underlying physics behind the thermal performance differences among the flow configurations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and surface structures of the metal, methane adsorption energy, and dissociation barrier are used to assess the functionals. A van der Waals corrected GGA functional (optPBE-vdW) and a metaGGA functional with van der Waals correction (MS PBEl-rVV10) are selected for ab initio molecular dynamics calculations of the sticking probability. Our results suggest that the use of these two functionals may lead to a better agreement with existing experimental results, thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2×1) surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Multifunctional thin film surface

A thin film with multiple binding functionality can be prepared on an electrode surface via consecutive electroreduction of two or more aryl-onium salts with different functional groups. This versatile and simple method for forming multifunctional surfaces provides an effective means for immobilization of diverse molecules at close proximities. The multifunctional thin film has applications in bioelectronics, molecular electronics, clinical diagnostics, and chemical and biological sensing.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Bacteria attenuation by iron electrocoagulation governed by interactions between bacterial phosphate groups and Fe(III) precipitates

Iron electrocoagulation (Fe-EC) is a low-cost process in which Fe(II) generated from an Fe(0) anode reacts with dissolved O 2 to form (1) Fe(III) precipitates with an affinity for bacterial cell walls and (2) bactericidal reactive oxidants. Previous work suggests that Fe-EC is a promising treatment option for groundwater containing arsenic and bacterial contamination. However, the mechanisms of bacteria attenuation and the impact of major groundwater ions are not well understood. In this work, using the model indicator Escherichia coli (E. coli), we show that physical removal via enmeshment in EC precipitate flocs is the primary process of bacteria attenuation in the presence of HCO 3 - , which significantly inhibits inactivation, possibly due to a reduction in the lifetime of reactive oxidants. Here, we demonstrate that the adhesion of EC precipitates to cell walls, which results in bacteria encapsulation in flocs, is driven primarily by interactions between EC precipitates and phosphate functional groups on bacteria surfaces. In single solute electrolytes, both P (0.4 mM) and Ca/Mg (1-13 mM) inhibited the adhesion of EC precipitates to bacterial cell walls, whereas Si (0.4 mM) and ionic strength (2-200 mM) did not impact E. coli attenuation. Interestingly, P (0.4 mM) did not affect E. coli attenuation in electrolytes containing Ca/Mg, consistent with bivalent cation bridging between bacterial phosphate groups and inorganic P sorbed to EC precipitates. Finally, we found that EC precipitate adhesion is largely independent of cell wall composition, consistent with comparable densities of phosphate functional groups on Gram-positive and Gram-negative cells. Our results are critical to predict the performance of Fe-EC to eliminate bacterial contaminants from waters with diverse chemical compositions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Role of defects on the surface properties of HfC

HfC has shown promise as a material for field emission due to the low work function of the (100) surface and a high melting point. Recently, HfC tips have exhibited unexpected failure after field emission at 2200K. Characterization of the HfC tips identified faceting of the parabolic tip dominated by coexisting (100) and (111) surfaces. To investigate this phenomenon, we used density functional theory (DFT) simulations to identify the role of defects and impurities (Ta, N, O) on HfC surface properties. Carbon vacancies increased the surface energy of the (100) surface from 2.35 J/m 2 to 4.75 J/m 2 and decreased the surface energy of the carbon terminated (111) surface from 8.75 J/m2 to 3.48 J/m 2 . Once 60% of the carbon on the (100) surface have been removed the hafnium terminated (111) surface becomes the lowest energy surface, suggesting that carbon depletion may cause these surfaces to coexist. The addition of Ta and N impurities to the surface are energetically favorable and decrease the work function, making them candidate impurities for improving field emission at high temperatures. Overall, DFT simulations have demonstrated the importance of understanding the role of defects on the surface structure and properties of HfC.

36 MATERIALS SCIENCE↗
NASA NTRS1972

A stochastic bioburden model for spacecraft sterilization.

Development of a stochastic model of the probability distribution for the random variable representing the number of microorganisms on a surface as a function of time. The first basic principle associated with bioburden estimation is that viable particles are removed from surfaces. The second notion important to the analysis is that microorganisms in environments and on surfaces occur in clumps. The last basic principle relating to bioburden modeling is that viable particles are deposited on a surface. The bioburden on a spacecraft is determined by the amount and kind of control exercised on the spacecraft assembly location, the shedding characteristics of the individuals in the vicinity of the spacecraft, its orientation, the geographical location in which the assembly takes place, and the steps in the assembly procedure. The model presented has many of the features which are desirable for its use in the spacecraft sterilization programs currently being planned by NASA.

Roark, A. L.↗
NASA NTRSDate not supplied

Developing Materials and Coating Technologies for Mitigation of Lunar Dust Adhesion and Abrasion

Lunar regolith was first identified as a major issue during the Apollo missions. There are three characteristics of lunar regolith that cause issues: small size, rough surface topology, and particle charge. The lack of a magnetosphere allows solar wind to bombard the lunar surface which results in the regolith becoming charged. These charged particles will adhere to most surfaces and degrade thermal control systems. The lack of atmosphere and surface liquids on the lunar surface results in the regolith’s small particle size, abrasive topology, and chemical reactivity. When the dust adheres to a surface, or the lunar lander exhaust kicks up dust regolith, it can impair instrument or thermal control system function, abrade optical surfaces, diminish range of motion, and mechanically degrade soft-goods such as gloves and astronaut suits. All of these examples were experienced during the Apollo missions. The objective of this study was to select and evaluate abrasion-resistant ceramic materials for application on the lunar landing equipment.

materials↗
DOE OSTI2014

The core structure of dislocations and their relationship to the material γ-surface

Using a density functional theory-phase field dislocation dynamics model, we reveal a strong inverse relationship between the dislocation equilibrium core width and the normalized intrinsic stacking fault energy for nine face centered cubic (fcc) metals, in quantitative agreement with experiments but not with conventional continuum models. In addition, we show that due to an anomalous feature in its γ-surface, platinum has a fundamentally different core structure and a much wider equilibrium core width than expected. Based on ab initio electronic structure calculations, we attribute this anomaly to distinct differences in the directionality of charge transfer in platinum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High-veracity functional imaging in scanning probe microscopy via Graph-Bootstrapping

The key objective of scanning probe microscopy (SPM) techniques is the optimal representation of the nanoscale surface structure and functionality inferred from the dynamics of the cantilever. This is particularly pertinent today, as the SPM community has seen a rapidly growing trend towards simultaneous capture of multiple imaging channels and complex modes of operation involving high-dimensional information-rich datasets, bringing forward the challenges of visualization and analysis, particularly for cases where the underlying dynamic model is poorly understood. To meet this challenge, we present a data-driven approach, Graph-Bootstrapping, based on low-dimensional manifold learning of the full SPM spectra and demonstrate its successes for high-veracity mechanical mapping on a mixed polymer thin film and resolving irregular hydration structure of calcite at atomic resolution. Using the proposed methodology, we can efficiently reveal and hierarchically represent salient material features with rich local details, further enabling denoising, classification, and high-resolution functional imaging.

36 MATERIALS SCIENCE↗