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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Reaction Heterogeneity in LiNi 0.8 Co 0.15 Al 0.05 O 2 Induced by Surface Layer

Through operando synchrotron powder X-ray diffraction (XRD) analysis of layered transition metal oxide electrodes of composition LiNi0.8Co0.15Al0.05O2 (NCA), we decouple the intrinsic bulk reaction mechanism from surface-induced effects. For identically prepared and cycled electrodes stored in different environments, we demonstrate that the intrinsic bulk reaction for pristine NCA follows solid-solution mechanism, not a two-phase as suggested previously. By combining high resolution powder X-ray diffraction, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and surface sensitive X-ray photoelectron spectroscopy (XPS), we demonstrate that adventitious Li2CO3 forms on the electrode particle surface during exposure to air, through reaction with atmospheric CO2. This surface impedes ionic and electronic transport to the underlying electrode, with progressive erosion of this layer during cycling giving rise to different reaction states in particles with an intact vs an eroded Li2CO3 surface-coating. This reaction heterogeneity, with a bimodal distribution of reaction states, has previously been interpreted as a “two-phase” reaction mechanism for NCA, as an activation step that only occurs during the first cycle. Similar surface layers may impact the reaction mechanism observed in other electrode materials using bulk probes such as operando powder XRD.

Grenier, Antonin↗
DOE OSTI2019

Role of conductive binder to direct solid–electrolyte interphase formation over silicon anodes

In this study, with the use of in situ neutron reflectometry (NR) we show how the addition of an electronically conductive polymeric binder, PEFM, mediates the solid–electrolyte interphase (SEI) formation and composition on an amorphous Si (a-Si) electrode as a function of the state-of-charge. Upon initial contact with the electrolyte a Li rich, 41 Å thick, layer forms on the surface of the anode below the polymer layer. At 0.8 V (vs. Li/Li + ), a distinct SEI layer forms from the incorporation of electrolyte decomposition products in the reaction layer that is organic in nature. In addition, solvent uptake in the PEFM layer occurs resulting in the layer swelling to ~200 Å. Upon further polarization to 0.4 and 0.15 V (vs. Li/Li + ) a thick layer (800 Å) on the surface of the Si is evident where a diffuse interface between the PEFM and SEI occurs resulting in a matrix between the two layers, as the binder has taken up a large amount of electrolyte. The two layers appear to be interchanging solvent molecules from the PEFM to the SEI to the Si surface preventing the lithiation of the a-Si. By 0.05 V (vs. Li/Li + ) a Li rich, 72 Å thick, SEI layer condenses on the surface of the anode, and a 121 Å intermixed layer on top of the SEI with LiF and Li–C–O species is present with the rest blended into the electrolyte.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The KPP Boundary Layer Scheme for the Ocean: Revisiting Its Formulation and Benchmarking One‐Dimensional Simulations Relative to LES

Abstract We evaluate the Community ocean Vertical Mixing project version of the K‐profile parameterization (KPP) for modeling upper ocean turbulent mixing. For this purpose, one‐dimensional KPP simulations are compared across a suite of oceanographically relevant regimes against horizontally averaged large eddy simulations (LESs). We find the standard configuration of KPP consistent with LES across many forcing regimes, supporting its physical basis. Our evaluation also motivates recommendations for KPP best practices within ocean circulation models and identifies areas where further research is warranted. The original treatment of KPP recommends the matching of interior diffusivities and their gradients to the KPP‐predicted values computed in the ocean surface boundary layer (OSBL). However, we find that difficulties in representing derivatives of rapidly changing diffusivities near the base of the OSBL can lead to loss of simulation fidelity. To mitigate this difficulty, we propose and evaluate two computationally simpler approaches: (1) match to the internal predicted diffusivity alone and (2) set the KPP diffusivity to 0 at the OSBL base. We find the KPP entrainment buoyancy flux to be sensitive to vertical grid resolution and details of how to diagnose the KPP boundary layer depth. We modify the KPP turbulent shear velocity parameterization to reduce resolution dependence. Additionally, an examination of LES vertical turbulent scalar flux budgets shows that the KPP‐parameterized nonlocal tracer flux is incomplete due to the assumption that it solely redistributes the surface tracer flux. This result motivates further studies of the nonlocal flux parameterization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations

Quantifying the surface transport properties of tungsten (W) is of prime importance to understand the formation of nano-fuzz in fusion plasma-facing conditions. The stability and mobility of W adatom clusters (W n , n = 2-9) on the W(110) surface has been investigated by computer simulations, including ab initio calculations using density functional theory (DFT) and molecular statics (MS) simulations with multiple W interatomic potentials. The DFT results demonstrate that the sequential binding energy generally increases with number of W adatoms, except for the 5 th and 7 th W adatoms. The most common elemental migration steps of W n (n>2) clusters are observed to consist of monomer and dimer hops, while larger W n clusters can also diffuse by dissociation and recombination of smaller clusters. The threshold migration energy of W 9 is the highest, then followed by W 8 , W 4 , and W 6 , while W 3 , W 5 , and W 7 have similar migration energies. Compared to DFT, each interatomic potential evaluated overestimates the binding energies of W n clusters. Additionally, the embedded-atom potential developed by Juslin and Wirth adequately predicts the threshold migration energy of W n (n>2) clusters, although it predicts different underlying migration mechanisms. The results show that interaction mechanism between W adatoms controls the stability and mobility of W n clusters on the W(110) surface.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Quantitative infrared spectroscopy of environmentally sensitive and rough materials

Fourier transform infrared (FTIR) spectroscopy is a widely used characterization technique for studying chemical compositions and lightmatter interactions in the infrared range. However, it remains challenging to use conventional FTIR equipment to characterize materials that are environmentally sensitive and/or have rough surfaces due to their dynamic response to external stimuli (e.g., humidity) and light scattering from the sample surface. Here, we describe an approach enabling quantitative infrared spectroscopy measurements of these challenging samples, including transmittance, reflectance, and emissivity. We designed and 3D-printed a miniaturized environmental chamber that can be directly inserted into the sample holder of a conventional integrating sphere to perform total transmission and reflection measurements in controlled environments. Moreover, a calibration method was developed to exclude light scattering from rough surfaces of the sample and the distortion created by infrared windows. To illustrate the potential application of this method, we have performed quantitative infrared measurements, both specular and diffusive, on a sapphire standard reference with a specular surface, as well as a textile sample that has a rough surface and is dynamically responsive to changes in humidity. The calibrated results measured with the equipped chamber match those measured without the IR windows, demonstrating the viability of our environmental chamber and the proposed calibration method. This quantitative infrared spectroscopy measurement technique may help advance fields such as metasurfaces and adaptive textiles, where samples are often rough, dynamically responsive, and/or environmentally sensitive.

3D printing↗
NASA NTRS1975

Heating of solid targets with laser pulses

Analytical and numerical solutions to the heat-conduction equation are obtained for the heating of absorbing media with pulsed lasers. The spatial and temporal form of the temperature is determined using several different models of the laser irradiance. Both surface and volume generation of heat are discussed. It is found that if the depth of thermal diffusion for the laser-pulse duration is large compared to the optical-attenuation depth, the surface- and volume-generation models give nearly identical results. However, if the thermal-diffusion depth for the laser-pulse duration is comparable to or less than the optical-attenuation depth, the surface-generation model can give significantly different results compared to the volume-generation model. Specific numerical results are given for a tungsten target irradiated by pulses of different temporal durations and the implications of the results are discussed with respect to the heating of metals by picosecond laser pulses.

Bechtel, J. H.↗
DOE OSTI2017

Harnessing catalytic pumps for directional delivery of microparticles in microchambers

The directed transport of microparticles in microfluidic devices is vital for efficient bioassays and fabrication of complex microstructures. There remains, but, a need for methods to propel and steer microscopic cargo that do not require modifying these particles. By using theory and experiments, we show that catalytic surface reactions can be used to deliver microparticle cargo to specified regions in microchambers. Here reagents diffuse from a gel reservoir and react with the catalyst-coated surface. Fluid density gradients due to the spatially varying reagent concentration induce a convective flow, which carries the suspended particles until the reagents are consumed. Consequently, the cargo is deposited around a specific position on the surface. The velocity and final peak location of the cargo can be tuned independently. And by increasing the local particle concentration, highly sensitive assays can be performed efficiently and rapidly. Moreover, the process can be repeated by introducing fresh reagent into the microchamber.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Evaluation of Finite-Rate Gas/Surface Interaction Models for a Carbon Based Ablator

Two sets of finite-rate gas-surface interaction model between air and the carbon surface are studied. The first set is an engineering model with one-way chemical reactions, and the second set is a more detailed model with two-way chemical reactions. These two proposed models intend to cover the carbon surface ablation conditions including the low temperature rate-controlled oxidation, the mid-temperature diffusion-controlled oxidation, and the high temperature sublimation. The prediction of carbon surface recession is achieved by coupling a material thermal response code and a Navier-Stokes flow code. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and Ablation Program, which predicts charring material thermal response and shape change on hypersonic space vehicles. The flow code solves the reacting full Navier-Stokes equations using Data Parallel Line Relaxation method. Recession analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities with heat fluxes ranging from 45 to 1100 wcm2 are performed and compared with data for model validation. The ablating material used in these arc-jet tests is Phenolic Impregnated Carbon Ablator. Additionally, computational predictions of surface recession and shape change are in good agreement with measurement for arc-jet conditions of Small Probe Reentry Investigation for Thermal Protection System Engineering.

Ablation↗
DOE OSTI2018

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite

Hierarchical mesoporous zeolites exhibit higher catalytic activities and longer lifetime compared to the traditional microporous zeolites due to improved diffusivity of substrate molecules and their enhanced access to the zeolite active sites. Understanding diffusion of biomass pyrolysis vapors and their upgraded products in such materials is fundamentally important during catalytic fast pyrolysis (CFP) of lignocellulosic biomass, since diffusion makes major contribution to determine shape selectivity and product distribution. However, diffusivities of biomass relevant species in hierarchical mesoporous zeolites are poorly characterized, primarily due to the limitations of the available experimental technology. In this work, molecular dynamics (MD) simulations are utilized to investigate the diffusivities of several selected coke precursor molecules, benzene, naphthalene, and anthracene, in hierarchical mesoporous H-ZSM-5 zeolite. The effects of temperature and size of mesopores on the diffusivity of the chosen model compounds are examined. The simulation results demonstrate that diffusion within the microspores as well as on the external surface of mesoporous H-ZSM-5 dominates only at low temperature. At pyrolysis relevant temperatures, mass transfer is essentially conducted via diffusion along the mesopores. Furthermore, the results illustrate the heuristic diffusion model, such as the extensively used Knudsen diffusion, overestimates the diffusion of bulky molecules in the mesopores, thus making MD simulation a powerful and compulsory approach to explore diffusion in zeolites.

09 BIOMASS FUELS↗
DOE OSTI2018

Nickel Adsorption on Bi{sub 2}Se{sub 3} Surface

The effect of the physical adsorption of nickel on a surface of a topological Bi{sub 2}Se{sub 3} insulator on the electronic structure has been studied. The influence of the adsorbate on the chemical bond between Bi and Se atoms has been studied by X-ray photoelectron spectroscopy. It is shown as well that nickel atoms diffuse into the topological insulator volume at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Interfacial diffusion aided deformation during nanoindentation

Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Review of IRT CFD & Diffuser Study Results - February 2024 Test Entries

In February 2024, multiple test entries were conducted in the NASA Glenn Research Center Icing Research Tunnel (IRT) to collect CFD validation data, particularly near the facility heat exchanger inlet and outlet planes, measure the boundary layer characteristics in the test section, and survey the diffuser flow field. The CFD validation testing utilized ultrasonic anemometers to acquire 3-components of flow velocity at the inlet and outlet planes across a row of heat exchanger blocks. The test section boundary layer surveys used 18-inch boundary layer rakes centered on each of the four test section surfaces with pitot tubes at turntable centerline. The diffuser study included surveys at three streamwise positions within the diffuser with a 5-hole flow angularity probe at between 3 and 7 lateral locations at a given streamwise position. All IRT diffuser data were acquired with the flow angularity probe at the centerline of the test section. An ultrasonic anemometer was also used in the diffuser to survey near-wall velocity profiles.

Icing↗
NASA NTRS1989

Reflectance characteristics of reference materials used in lidar hard target calibration

Lidar hard target calibration is discussed, emphasizing the transfer target methodology. Characteristics of example calibratrion target surfaces are described in light of four reflectance mechanisms, specular, diffuse, retroreflection, and off-specular reflectance. The ideal transfer target is one which can be described as entirely diffusely reflecting, i.e., Lambertian. Correction for retroreflection is required when using the flowers of a sulfur transfer target at CO2 laser wavelengths. Corrections for specular and retroreflection for the integrating sphere are negligible; however, the off-specular reflectance of rough metal surfaces used in the integrating spheres is only qualitatively compared with the diffuse reflectance of flowers of sulfur.

Haner, David A.↗
DOE OSTI2019

Robust RF Photocathodes (Phase II Final Report)

This program addressed requirements for photocathodes with high quantum efficiency (QE) and long lifetimes. Currently, photocathodes with QEs above 1% exhibit lifetimes measured in a few hours. This is unacceptable for commercial devices using photocathodes as the electron source. This includes accelerators for industrial, medical, defense, and educational applications as well as emerging applications, such as time resolved electron microscopy. Calabazas Creek Research, Inc. (CCR) and the University of Maryland (UMD) attempted to develop reservoir photocathodes that dramatically increased lifetime and increased the ability to recover from contaminating events, such as loss of system vacuum. The Phase I program demonstrated the viability of the reservoir approach for higher QE cathodes. The Phase II program focused on design, fabrication, and delivery. This included increasing understanding of photocathode physics, investigating design options, addressing performance issues, and developing fabrication and packaging techniques leading to commercial products. The initial task identified specific photocathode materials that provide high QE and are compatible with the reservoir approach. The goal was that these photocathodes be manufacturable in a production environment, understanding that the “environment” is highly specialized. The photocathode geometry was modified to address several photogun performance issues related primarily to emittance. A goal was to reduce or eliminate thermal emittance issues arising from the reservoir heater. The program developed fabrication, handling, and transport techniques and facilities to allow commercial photocathode production for certain materials. Not only was complex chemistry involved, but practical issues of transporting and installing the cathodes into user systems were addressed. A critical goal was demonstration of reservoir photocathodes in operating RF guns, where performance could be directly measured. Success depended on clear demonstration that the cathodes could be produced, delivered, installed, and provide the required performance. The principal effort in this program was to develop reservoir cesium antimonide photocathodes. Cesium antimonide cathodes provide a work function in excess of the 1% goal, while the current generation exhibits lifetimes measured in hours. The reservoir in CCRs’ controlled porosity reservoir (CPR) cathodes provides a mechanism for replacing cesium evaporating from the surface by transporting replacement cesium from the reservoir. This is accomplished by gently heating the reservoir to induce cesium diffusion through micron-scale pores in the reservoir cap and photocathode emitter. Experiments at the UMD determined that cesium diffused from the reservoir would only react with antimony on the surface if the temperature exceeded 300C. At this temperature, however, the surface cesium evaporated faster than it could be replenished from the reservoir. Consequently, the QE decreased each time recessiation was attempted. This appears to be a fundamental problem with this approach. The sections below provide information on accomplishments for each task in the program. Once the issue with cesium antimonide cathodes was identified, CCR refocused the program to begin investigation of graphene coated photocathodes in collaboration with SLAC National Accelerator Laboratory (SLAC). The photocathode test chamber developed in the program was transferred to SLAC for use in the graphene research. This is described below in a task added to the program.

43 PARTICLE ACCELERATORS↗
NASA NTRS1975

A generalized expression for lag-time in the gas-phase permeation of hollow tubes

A generalized expression for the nonsteady-state parameter, lag-time, has been obtained from Fick's second law for gas-phase transport through hollow, cylindrical membranes. This generalized expression is simplified for three limiting cases of practical interest: (1) diffusion controlled transport, (2) phase boundary reaction control at the inlet surface, and (3) phase boundary reaction control at the outlet surface. In all three cases the lag-time expressions were found to be inversely proportional only to the diffusion coefficient and functionally dependent on the membrane radii. Finally, the lag-time expressions were applied to experimentally obtained lag-time data for alpha-phase titanium and alpha-phase iron.

Shah, K. K.↗
DOE OSTI2018

First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates

Comprehension over the interactions between lithium (Li) atoms and tungsten (W) or molybdenum (Mo) are crucial to improve the wettability of the flowing liquid Li, a candidate plasma facing material in fusion devices, on the surfaces of supported substrate metals. In this work, we utilize first-principles density- functional theory calculations to figure out the adsorption and diffusion properties of Li atoms and clusters on the (111) surfaces of W and Mo. It is found that single Li atom in the fcc-hollow site is the most favored configuration. For the multiple Li atoms adsorption on the substrates, the planar construction is more stable than the stacking one. The electronic structure analysis shows that the lateral interaction between Li atoms is very weak and the binding between Li atom and the substrates is strong; therefore, it can be inferred that the liquid Li is “wetting” intrinsically on the surfaces of the W and Mo substrates. We also investigate the effect of defects (vacancy, H, C, and O) and find that the preexisted vacancy in the substrates has little effect on the wettability; however, the impurities (especially O atom) will hinder the movement of Li atoms on the metal substrates.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Theoretical and experimental internal flow characteristics of a 13.97-centimeter-diameter inlet at STOL takeoff and approach conditions

The theoretical and experimental internal flow characteristics of a 13.97-cm-diam inlet with centerbody retracted and extended are presented at STOL takeoff and approach operating conditions. The theoretical results were obtained from incompressible potential flow corrected for compressibility and boundary layer. Comparisons between theoretical internal surface static-pressure distributions and experimental data are presented for free-stream velocities of 0, 24, 32, and 45 m/sec for a range of inlet incidence angles from 0 to 50 deg. Surface static-pressure distributions are illustrated at circumferential locations of 0, 60, 120, and 180 deg. Surface Mach number distributions from the stagnation point to the diffuser exit are presented along with turbulent boundary-layer shape factors. In general, good agreement was found between the theoretical and experimental surface static pressure distributions.

Albers, J. A.↗
NASA NTRS2007

Flash Diffusivity Technique Applied to Individual Fibers

A variant of the flash diffusivity technique has been devised for determining the thermal diffusivities, and thus the thermal conductivities, of individual aligned fibers. The technique is intended especially for application to nanocomposite fibers, made from narrower fibers of polyphenylene benzobisthiazole (PBZT) and carbon nanotubes. These highly aligned nanocomposite fibers could exploit the high thermal conductivities of carbon nanotubes for thermal-management applications. In the flash diffusivity technique as practiced heretofore, one or more heat pulse(s) is (are) applied to the front face of a plate or disk material specimen and the resulting time-varying temperature on the rear face is measured. Usually, the heat pulse is generated by use of a xenon flash lamp, and the variation of temperature on the rear face is measured by use of an infrared detector. The flash energy is made large enough to produce a usefully high temperature rise on the rear face, but not so large as to significantly alter the specimen material. Once the measurement has been completed, the thermal diffusivity of the specimen is computed from the thickness of the specimen and the time dependence of the temperature variation on the rear face. Heretofore, the infrared detector used in the flash diffusivity technique has been a single-point detector, which responds to a spatial average of the thermal radiation from the rear specimen surface. Such a detector cannot distinguish among regions of differing diffusivity within the specimen. Moreover, two basic assumptions of the thermaldiffusivity technique as practiced heretofore are that the specimen is homogeneous and that heat flows one-dimensionally from the front to the rear face. These assumptions are not valid for an inhomogeneous (composite) material.

Mayeaux, Brian↗