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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Reduced xenon diffusion for quantitative lung study--the role of SF(6)

The large diffusion coefficients of gases result in significant spin motion during the application of gradient pulses that typically last a few milliseconds in most NMR experiments. In restricted environments, such as the lung, this rapid gas diffusion can lead to violations of the narrow pulse approximation, a basic assumption of the standard Stejskal-Tanner NMR method of diffusion measurement. We therefore investigated the effect of a common, biologically inert buffer gas, sulfur hexafluoride (SF(6)), on (129)Xe NMR and diffusion. We found that the contribution of SF(6) to (129)Xe T(1) relaxation in a 1:1 xenon/oxygen mixture is negligible up to 2 bar of SF(6) at standard temperature. We also measured the contribution of SF(6) gas to (129)Xe T(2) relaxation, and found it to scale inversely with pressure, with this contribution approximately equal to 1 s for 1 bar SF(6) pressure and standard temperature. Finally, we found the coefficient of (129)Xe diffusion through SF(6) to be approximately 4.6 x 10(-6) m(2)s(-1) for 1 bar pressure of SF(6) and standard temperature, which is only 1.2 times smaller than the (129)Xe self diffusion coefficient for 1 bar (129)Xe pressure and standard temperature. From these measurements we conclude that SF(6) will not sufficiently reduce (129)Xe diffusion to allow accurate surface-area/volume ratio measurements in human alveoli using time-dependent gas diffusion NMR.

Non-NASA Center↗
NASA NTRS1987

Floating emitter solar cell

A front surface contact floating emitter solar cell transistor is provided in a semiconductor body (n-type), in which floating emitter sections (p-type) are diffused or implanted in the front surface. Between the emitter sections, a further section is diffused or implanted in the front surface, but isolated from the floating emitter sections, for use either as a base contact to the n-type semiconductor body, in which case the section is doped n+, or as a collector for the adjacent emitter sections.

Chih, Sah↗
DOE OSTI2022

New Particle Formation and Growth Dynamics for α-Pinene Ozonolysis in a Smog Chamber and Implications for Ambient Environments

Secondary organic aerosol (SOA) plays an important role in the Earth’s energy balance and air quality. Understanding the formation of SOA accompanying the oxidation of volatile organic compounds (VOCs) remains incomplete because of the complex reactions and partitioning mechanisms. In this study, we investigated new particle formation (NPF) of SOA derived from α-pinene ozonolysis in the Harvard Environmental Chamber using the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) with the condensing species as two products, one of lower volatility (LVOC, 0.01 μg m –3 ) and one of higher volatility (SVOC, 1.0 μg m –3 ). A module for the classical nucleation theory was included. The surface tension (σ), bulk diffusivity (D b ), and mass accommodation coefficient (α) were varied until convergence between the simulated and observed particle number size distributions. α of LVOC was constrained as 0.03–0.1 with the reported σ of α-pinene-ozonolysis-derived SOA and Tolman surface correction (~23.0–27.5 mN m –1 ) and Db from 10 –15.5 to >10 –11 cm 2 s –1 . The observed particle number size distribution of α-pinene ozonolysis was well-simulated to derive the physical parameters, including σ, Db, and α, suggesting the possible application to group the reported complex oxidation products and further application for other atmospheric-related oxidations for quantifying NPF.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1997

Diffuse Reflectance Mid-Infrared Spectroscopy as a Tool for the Identification of Surface Contamination on Sandblasted Metals

The SOC 400 Surface Inspection Machine/Infrared (SIMIR) is a small, ruggedized Fourier transform infrared spectrometer having dedicated diffuse reflectance optics. The SOC 400 was designed for the purpose of detecting (qualitatively and quantitatively) oil stains on the inside surface of solid rocket motor casings in the as-sandblasted and cleaned condition at levels approaching 1 mg. sq ft. The performance of this instrument is described using spectral mapping techniques.

G. Louis Powell↗
DOE OSTI2021

Scaling of Transition State Vibrational Frequencies and Application of d -Band Theory to the Brønsted–Evans–Polanyi Relationship on Surfaces

Semiempirical energy relations provide a means of estimating thermodynamic properties. Specifically, linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) relationships correlate adsorption energies between adsorbates across surfaces and reaction energies with activation barriers, respectively. Although vibrational scaling relations (VSRs) exist between adsorbates at identical sites, scaling between vibrational frequencies of adsorbed local minima and transition states is lacking. Here, we present density functional theory calculations for AH X (A = C, N, O) diffusions on transition metal surfaces and reveal linear scaling between frequencies of local minima and the transition state between those minima. Using d-band theory and linear muffin tin orbital theory (LMTO), we derive the slopes of these transition state vibrational scaling relations (TSVSRs) and, in so doing, provide a rigorous theory extending the original BEP relations developed for solution chemistry to surface chemistry. Furthermore, with a single reference DFT calculation, we predict the slopes and quantify uncertainty in the predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
NASA NTRS1995

Interactions between flames on parallel solid surfaces

The interactions between flames spreading over parallel solid sheets of paper are being studied in normal gravity and in microgravity. This geometry is of practical importance since in most heterogeneous combustion systems, the condensed phase is non-continuous and spatially distributed. This spatial distribution can strongly affect burning and/or spread rate. This is due to radiant and diffusive interactions between the surface and the flames above the surfaces. Tests were conducted over a variety of pressures and separation distances to expose the influence of the parallel sheets on oxidizer transport and on radiative feedback.

Urban, David L.↗
DOE OSTI2022

Electrical Analysis of Pulsed Laser Annealed Poly-Si:Ga/SiOx Passivating Contacts

High-efficiency single crystalline silicon (c-Si) solar cells require precise control of dopant diffusion profiles and highly active doping concentrations through thermal annealing. Conventional furnace annealing has been successfully employed for dopant diffusion in aluminum back-surface field (Al-BSF), passivated emitter and rear contact (PERC), and Topcon cells. However, furnace annealing limits some next-generation polycrystalline silicon (poly-Si) on SiOx passivating contacts. This limitation largely affects p-type passivating contacts by not being able to: 1) control the dopant diffusion accurately to prevent B segregation at the SiOx and c-Si interface; and 2) provide highly activated doping concentrations for low contact resistivity. In this contribution, we use a nanosecond excimer laser to examine the passivation quality and electrical performance of both B- and Ga-doped poly-Si/SiOx passivating contacts. The core of this method is to take advantage of the nonequilibrium nature of the anneal through rapid melting and recrystallizing the poly-Si in a short timescale and to achieve doping concentrations above the solid solubility limit. Simulations were performed on polished surfaces to visualize the doping diffusion profiles under different laser conditions, and secondary ion mass spectrometry (SIMS) was used to verify the experimental diffusion profiles post pulsed laser melting (PLM). The results show the dopant diffusion profiles can be tuned precisely through PLM. The electrical analysis using VdP-Hall measurements reveals that the active doping concentration reached 10^21 cm-3 for B and ~2×10^21 cm-3 for Ga in poly-Si, far exceeding their solid solubility limit in Si, with a nearly 100% dopant activation achieved for B, and 20% for Ga. This highly activated dopant profile results in a low contact resistivity of <15 mO·cm^2 for B-doped contacts and <40 mO·cm^2 for Ga-doped contacts. We demonstrate that the passivation quality of the laser annealed contacts shows a linear dependency with the laser energy density and the number of pulses. PLM was also performed on random pyramid textured samples, and we found that preferential melting exists for the tips of pyramids, which can be pursued further for selective pinhole opening. Additionally, we perform thermal stability tests of these hyperdoped passivating contacts and show that under certain laser conditions, the B-doped samples exhibit good thermal stability with near full activation for temperatures up to 800°C. Lastly, we transfer this technique to a larger area by overlapping laser spots and show uniform passivation quality and electrical performance. We are currently implementing this PLM annealed p-type passivating contacts into double-side back-junction poly-Si/SiOx passivating contact devices. Our results show that PLM can not only enable the next generation of high-efficiency c-Si photovoltaics technology but can also benefit the c-Si integrated circuit industry through hyperdoping other semiconductors with atoms that may otherwise have a low solubility.

doping diffusion profile↗
DOE OSTI2025

Tailoring the Physicochemical Properties of Nb Thin Films via Surface Engineering Methods

The modification of surface oxide layers formed on niobium (Nb) thin films via chemical mechanical planarization (CMP) and accelerated neutral atom beam (ANAB) processing provides a promising route toward tailoring their emergent properties and performance when used as superconducting qubits. Here, in this study, we show that CMP- and ANAB-formed Nb oxides are significantly thinner and smoother than the native oxide, as revealed by transmission electron microscopy (TEM) and atomic force microscopy. Scanning TEM and energy-dispersive X-ray spectroscopy along with X-ray photoelectron spectroscopy identified an oxidation gradient within the native and surface-engineered oxides. The topside layer is dominated by Nb 5+ (Nb 2 O 5 ), with various Nb suboxides present closer to the oxide/metal interface. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) depth profiling confirmed the presence of an oxygen content gradient and demonstrated the enhanced resistance of the CMP- and ANAB-formed oxides to oxygen surface exchange and subsequent diffusion via 18 O 2 isotopic labeling experiments. ToF-SIMS also identified an interfacial layer containing trapped hydrogen (H)-containing species at the Nb oxide/metal interface. In situ ToF-SIMS and TEM revealed migration of the H/OH interfacial layer coinciding with decomposition of the surface oxide. Furthermore, our density functional theory calculations indicated that both H from moisture present in ambient air and bulk H in Nb films tend to segregate at the interface. These findings underscore the importance of understanding surface oxidation mechanisms, hydrogen incorporation, and their impact on the designed functionalities of Nb-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Surface Reordering During Layer‐by‐Layer Growth on SrTiO 3

With the development of layer‐by‐layer growth techniques such as molecular beam epitaxy (MBE), it is now possible to construct materials with atomic‐level precision, with the layer sequence primarily determined by the growth recipe. However, materials can still restructure in the high‐temperature growth environment with surface thermodynamics strongly influencing growth behavior. Here, we demonstrate that growth on ${\rm SrTiO}_{3}$ (001), the principal platform for oxide electronics, does not occur in a layer‐by‐layer fashion but follows a more complex process in which a ${\rm TiO}_{2}$ plane continually diffuses toward the growth surface. Employing in situ synchrotron X‐ray scattering combined with ab initio thermodynamic calculations, we discover the existence of a stable ${\rm TiO}_{2}$ double‐layer structure on the pristine substrate and the occurrence of dynamic layer rearrangement during homoepitaxial growth by oxide MBE. Our findings suggest that the current methods used to precisely control ${\rm SrTiO}_{3}$ surfaces are limited, as well as our ability to dictate the composition of ultrathin films, resulting in important ramifications regarding the surface reactivity of perovskite materials grown on ${\rm SrTiO}_{3}$.

Coherent Bragg Rod Analysis↗
DOE OSTI2025

Bridging the Gap in Carbon Free Iron Making: How Hydrogen Affects the Reduction of Iron Ore between 900 and 1590 °C

Hydrogen-based reduction of iron ore for iron and steel production has emerged as a promising alternative to coal and natural gas. Unlike other hydrogen-based iron ore reduction studies, this research focuses on a wide temperature range across 900–1590 °C, encompassing reduction in solid, mixed, and liquid (slag) phases. For a 20 min exposure to hydrogen, the reduction degree increased monotonically from ∼35% at 900 °C to >90% at 1550 °C, except between 1100 °C and 1400 °C, where it stagnated ∼60%. This experimental work challenges the widely accepted notion that higher temperatures enhance the reduction process. Instead, it reveals an overlooked kinetic bottleneck, suggesting complex thermodynamic and mass transfer limitations influenced by phase transformations, diffusion barriers, and microstructural changes. Density functional theory-based molecular dynamics simulations indicate that oxygen diffusivity in BCC iron is 3.88 × 10 –5 cm 2 /s which is ∼5–10 times higher than that in FCC iron. This study reports that this stagnant reduction degree in the mixed solid–liquid phase is due to competition of multiple mechanisms, such as surface- and bulk-diffusion, pore collapse mechanisms, and crystallographic transitions.

08 HYDROGEN↗
DOE OSTI2022

Enable High-Energy LiNi0.5Co0.2Mn0.3O2 by Ultra-Thin Coating through Wet Impregnation

A high cut-off voltage is required for nickel-rich layered oxide LiNixCoyMnzO2 (NCM) to meet the high energy density requirement of lithium-ion batteries in electric vehicles. However, such a high voltage application leads to an unstable interface between NCM and liquid electrolytes. To stabilize the interface, the facile wet impregnation method has been developed to apply an ultra-thin Al2O3 coating layer on the NCM particles. This coating layer was found to have a strong interaction with the NCM and resulted in Al-doped NCM at the surface structure of NCM. The change of surface structure can not only reduce the surface resistance of lithium diffusion of LiNi0.5Co0.2Mn0.3O2 (NCM523), but also stabilize the solid electrolyte interface between NCM523 and the electrolyte with the cut-off voltage of 4.5 V vs. Li/Li+. Compared to other coating methods, wet impregnation coating can provide an ultra-thin and uniform coating with surface doping on NCM particles. Furthermore, this scalable coating method can be applied to various electrode materials without adding much additional cost.

25 ENERGY STORAGE↗
NASA NTRS1992

Study of the oxygen transport through Ag (110), Ag (poly), and Ag 2.0 Zr

The transport of oxygen through high-purity membranes of Ag (110), Ag (poly), Ag (nano), and Ag 2.0 Zr has been studied by an ultrahigh vacuum permeation method over the temperature range of 400-800 C. The data show that there are substantial deviations from ordinary diffusion-controlled transport. A surface limitation has been confirmed by glow-discharge studies where the upstream O2 supply has been partially converted to atoms, which, for the same temperature and pressure, gave rise to over an order of magnitude increase in transport flux. Further, the addition of 2.0 wt percent Zr to the Ag has provided increased dissociative adsorption rates, which, in turn, increased the transport flux by a factor of 2. It was also observed that below a temperature of 630 C, the diffusivity exhibits an increase in activation energy of over 4 kcal/mol, which has been attributed to trapping of the atomic oxygen and/or kinetic barriers at the surface and subsurface of the vacuum interface. Above 630 C, the activation barrier decreases to the accepted value of about 11 kcal/mol for Ag (poly), consistent with zero concentration at the vacuum interface.

Outlaw, R. A.↗
NASA NTRS1997

Efficiency and temperature dependence of water removal by membrane dryers

The vapor pressure of water in equilibrium with sorption sites within a Nafion membrane is given by log P(WN) = -3580/T + 10.01, where P(WN) is expressed in Torr and T is the membrane temperature, in kelvin. The efficiency of dryers based on selective permeation of water through Nafion can thus be enhanced by cooling the membrane. Residual water in effluents exceeds equilibrium levels if insufficient time is allowed for water to diffuse to the membrane surface as gas passes through the dryer. For tubular configurations, this limitation can be avoided if L > or = Fc(10(3.8)/120 pi D), where L is the length of the tubular membrane, in centimeters, Fc is the gas flow rate, in mL/ min, and D is the diffusion coefficient for water in the carrier gas at the operating temperature of the dryer, in cm2/s. An efficient dryer that at room temperature dries gas to a dew point of -61 degrees C is described; the same dryer maintained at 0 degrees C yields a dew point of -80 degrees C and removes water as effectively as Mg(ClO4)2 or a dry ice/acetone slush. The use of Nafion membranes to construct devices capable of delivering gas streams with low but precisely controlled humidities is discussed.

Non-NASA Center↗
DOE OSTI2019

Time-resolved observation of transient precursor state of CO on Ru(0001) using carbon K-edge spectroscopy

The transient dynamics of carbon monoxide (CO) molecules on a Ru(0001) surface following femtosecond optical laser pump excitation has been studied by monitoring changes in the unoccupied electronic structure using an ultrafast X-ray free-electron laser (FEL) probe. The particular symmetry of perpendicularly chemisorbed CO on the surface is exploited to investigate how the molecular orientation changes with time by varying the polarization of the FEL pulses. The time evolution of spectral features corresponding to the desorption precursor state was well distinguished due to the narrow line-width of the C K-edge in the X-ray absorption (XA) spectrum, illustrating that CO molecules in the precursor state rotated freely and resided on the surface for several picoseconds. Most of the CO molecules trapped in the precursor state ultimately cooled back down to the chemisorbed state, while we estimate that ~14.5 ± 4.9% of the molecules in the precursor state desorbed into the gas phase. Finally, it was also observed that chemisorbed CO molecules diffused over the metal surface from on-top sites toward highly coordinated sites. In addition, a new “vibrationally hot precursor” state was identified in the polarization-dependent XA spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

(abstract) Alkali Metal Diffusion Through Porous Metal Electrodes in AMTEC Cells

The mechanisms of mass transport of an alkali metal through porous metal electrodes in alkali metal thermal-to-electric converter AMTEC cells is important in optimizing these high current density devices, but also affords the opportunity to investigate a variety of simple mass transport modes at high temperatures via electrochemical techniques. We have previously reported evidence of ionic, free molecular flow, and surface transport of sodium in several types of AMTEC electrodes. Quantitative investigations of Na transport through WPt(sub 3.5) via surface or grain boundary diffusion, and K transport through porous Mo electrodes by free molecular flow, over large ranges of temperature have been performed. WPt(sub 3.5) has especially low transport impedance over the 950 to 1200K temperature range. New results are the Na through porous WPt(sub 3.5) and K through porous Mo diffusion rates and mechanisms.

alkali metal mass transport porous metal electrode↗
NASA NTRS2012

Characterization of Aerodynamic Performance of Boundary-Layer-Ingesting Inlet Under Crosswind

NASA has been studying future transport concepts, envisioned to be technically realizable in the timeframe of 2020-2030, to meet environmental and performance goals. One concept receiving considerable interest involves a propulsion system embedded into a hybrid wing-body aircraft. While offering significant advantages in fuel savings and noise reduction by this concept, there are several technical challenges that are not encountered in the current fleet and must be overcome so as to deliver target performance and operability. One of these challenges is associated with an inlet system that ingests a significantly thick boundary layer, developing along the wing-body surface, into a serpentine diffuser before the flow meeting fan blades. The flow is subject to considerable total pressure loss and distorted at the fan face, much more significantly than in the inlet system of conventional aircraft. In our previous studies [1, 2], we have shown that through innovative design changes on the airframe surface, it is possible to simultaneously increase total pressure recovery and decrease distortion in the flow, without resorting to conventional penalty-ridden flow control concepts, such as vortex generator or boundary layer bleeding/suction. In the current study, we are interested in understanding the following issues: how the embedded propulsion system performs under a crosswind condition by studying in detail the flow characteristics of two inlets, the baseline and another optimized previously under the cruise condition. With the insight, it is hoped that it can help in the follow-on study by devising effective strategies to minimize flow distortion arising from the integration of an embedded-engine system into an airframe to the level acceptable to the operation and fuel consumption before 2030. To achieve these demanding goals, non-conventional concepts are called for; but technology gap is too big that it requires evolutionary approach by focusing various concepts and technologies needed in the next three generations of aircraft, respectively named as N+1, N+2, and N+3. Noticeably, considerable reduction in each category of 1 is required in N+2 (relative to Boeing 777-200 and GE90 engines) and N+3 (relative to Boeing 737-800 and CFM56-7B engines). In this study, concepts for N+2 is our interest. A concept that has potential to achieve these metrics and has been under intensive study is the hybrid wing body (HWB) airframe with a tightly integrated propulsion system, see Fig. 1. The inlet is non-circular at the entrance and the entering flow, no longer uniform or free of disturbances, and is now carrying with it a boundary layer developing along the fuselage; the inlet is thus known as boundary-layer-ingesting (BLI) inlet.

Liou, Meng-Sing↗