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At least 469 records · Page 26

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DOE OSTI2020

Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability in terms of the binding energy (E bind ) of single-metal atoms on a support to a kinetic (transport) one by considering the activation barrier for metal atom diffusion. A rapid computational screening approach allows predicting diffusion barriers for metal–support pairs based on E bind of a metal atom to the support and the cohesive energy of the bulk metal (E c ). Metal–support combinations relevant to contemporary catalysis are explored by density functional theory. Assisted by machine-learning methods, we find that the diffusion activation barrier correlates with (E bind ) 2 /E c in the physical descriptor space. This diffusion scaling-law provides a simple model for screening thermodynamics to kinetics of metal adatom on a support.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Incoherent Thomson scattering system for PHAse space MApping (PHASMA) experiment

A new incoherent Thomson scattering system measures the evolution of electron velocity distribution functions perpendicular and parallel to the ambient magnetic field during kinking of a single flux rope and merging of two flux ropes through magnetic reconnection. The Thom-son scattering system provides sub-millimeter spatial resolution, sufficient to diagnose the several millimeters sized magnetic reconnection electron diffusion region in the PHAse Space MAppgin experiment. Due to the relatively modest plasma density ~ 10 19 m -3 and electron tem-perature ~1 eV, stray light suppression is critical for these measurements. Two volume Bragg gratings are used in series as a notch filter with a spectral bandwidth <0.1 nm in the collection branch. A CCD with a Gen III intensifier with peak quantum efficiency >47% is used as the detector in a 1.3 m spectrometer. Preliminary results of gun plasma electron temperature will be reported and compared with measurements obtained from a triple Langmuir probe.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2005

Simultaneous Conoscopic Holography and Raman Spectroscopy

A new instrument was developed for chemical characterization of surfaces that combines the analytical power of Raman spectroscopy with the three-dimensional topographic information provided by conoscopic holography. The figure schematically depicts the proposed hybrid instrument. The output of the conoscopic holographic portion of the instrument is a topographical map of the surface; the output of the Raman portion of the instrument is hyperspectral Raman data, from which the chemical and/or biological composition of the surface would be deduced. By virtue of the basic principles of design and operation of the instrument, the hyperspectral image data would be inherently spatially registered with the topographical data. In conoscopic holography, the object and reference beams of classical holography are replaced by the ordinary and extraordinary components generated by a single beam traveling through a birefringent, uniaxial crystal. In the basic conoscopic configuration, a laser light is projected onto a specimen and the resulting illuminated spot becomes a point source of diffuse light that propagates in every direction. The laser beam is rasterscanned in two dimensions (x and y) perpendicular to the beam axis (z), and at each x,y location, the pattern of interference between the ordinary and extraordinary rays is recorded. The recorded interferogram constitutes the conoscopic hologram. Of particular significance for the proposed instrument is that the conoscopic hologram contains information on the z coordinate (height) of the illuminated surface spot. Hence, a topographical map of the specimen is constructed point-by-point by rastering the laser beam in the x and y directions and correlating the x and y coordinates with the z information obtained from the interferograms. Conoscopic imaging is an established method, and conoscopic laboratory instruments for surface metrology are commercially available. In Raman spectroscopy of a surface, one measures the spectrum of laser light scattered inelastically from a laser-illuminated spot on the surface. The wavelengths of the inelastically scattered light differ from that of the incident laser beam by amounts that correspond to the energies of molecular vibrations. The resulting vibrational spectrum can be used to identify the molecules. Raman spectroscopy is a standard laboratory technique for identifying mineralogical, biological, and other specific chemical compositions.

Schramm, Harry F.↗

NASA NTRS1989

Fluctuating pressures in pump diffuser and collector scrolls, part 1

The cracking of scroll liners on the SSME High Pressure Fuel Turbo Pump (HPFTP) on hot gas engine test firings has prompted a study into the nature of pressure fluctuations in centrifugal pump states. The amplitudes of these fluctuations and where they originate in the pump stage are quantified. To accomplish this, a test program was conducted to map the pressure pulsation activity in a centrifugal pump stage. This stage is based on typical commercial (or generic) pump design practice and not the specialized design of the HPFTP. Measurements made in the various elements comprising the stage indicate that pulsation activity is dominated by synchronous related phenomena. Pulsation amplitudes measured in the scroll are low, on the order of 2 to 7 percent of the impeller exit tip speed velocity head. Significant non-sychronous pressure fluctuations occur at low flow, and while of interest to commercial pump designers, have little meaning to the HPFTP experience. Results obtained with the generic components do provide insights into possible pulsation related scroll failures on the HPFTP, and provide a basis for further study.

Sloteman, Donald P.↗

DOE OSTI2021

Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid–State Batteries

All-solid-state batteries based on a Li metal anode represent a promising next-generation energy storage system, but are currently limited by low current density and short cycle life. Further research to improve the Li metal anode is impeded by the lack of understanding in its failure mechanisms at lithium–solid interfaces, in particular, the fundamental atomistic processes responsible for interface failure. Here, using large-scale molecular dynamics simulations, the first atomistic modeling study of lithium stripping and plating on a solid electrolyte is performed by explicitly considering key fundamental atomistic processes and interface atomistic structures. In the simulations, the interface failure initiated with the formation of nano-sized pores, and how interface structures, lithium diffusion, adhesion energy, and applied pressure affect interface failure during Li cycling are observed. By systematically varying the parameters of solid-state lithium cells in the simulations, the parameter space of applied pressures and interfacial adhesion energies that inhibit interface failure during cycling are mapped to guide selection of solid-state cells. Furthermore, this study establishes the atomistic modeling for Li stripping and plating, and predicts optimal solid interfaces and new strategies for the future research and development of solid-state Li-metal batteries.

25 ENERGY STORAGE↗

DOE OSTI2023

Process-dependent anisotropic thermal conductivity of laser powder bed fusion AlSi10Mg: impact of microstructure and aluminum-silicon interfaces

Purpose AlSi10Mg alloy is commonly used in laser powder bed fusion due to its printability, relatively high thermal conductivity, low density and good mechanical properties. However, the thermal conductivity of as-built materials as a function of processing (energy density, laser power, laser scanning speed, support structure) and build orientation, are not well explored in the literature. This study aims to elucidate the relationship between processing, microstructure, and thermal conductivity. Design/methodology/approach The thermal conductivity of laser powder bed fusion (L-PBF) AlSi10Mg samples are investigated by the flash diffusivity and frequency domain thermoreflectance (FDTR) techniques. Thermal conductivities are linked to the microstructure of L-PBF AlSi10Mg, which changes with processing conditions. The through-plane exceeded the in-plane thermal conductivity for all energy densities. A co-located thermal conductivity map by frequency domain thermoreflectance (FDTR) and crystallographic grain orientation map by electron backscattered diffraction (EBSD) was used to investigate the effect of microstructure on thermal conductivity. Findings The highest through-plane thermal conductivity (136 ± 2 W/m-K) was achieved at 59 J/mm 3 and exceeded the values reported previously. The in-plane thermal conductivity peaked at 117 ± 2 W/m-K at 50 J/mm 3 . The trend of thermal conductivity reducing with energy density at similar porosity was primarily due to the reduced grain size producing more Al-Si interfaces that pose thermal resistance. At these interfaces, thermal energy must convert from electrons in the aluminum to phonons in the silicon. The co-located thermal conductivity and crystallographic grain orientation maps confirmed that larger colonies of columnar grains have higher thermal conductivity compared to smaller columnar grains. Practical implications The thermal properties of AlSi10Mg are crucial to heat transfer applications including additively manufactured heatsinks, cold plates, vapor chambers, heat pipes, enclosures and heat exchangers. Additionally, thermal-based nondestructive testing methods require these properties for applications such as defect detection and simulation of L-PBF processes. Industrial standards for L-PBF processes and components can use the data for thermal applications. Originality/value To the best of the authors’ knowledge, this paper is the first to make coupled thermal conductivity maps that were matched to microstructure for L-PBF AlSi10Mg aluminum alloy. This was achieved by a unique in-house thermal conductivity mapping setup and relating the data to local SEM EBSD maps. This provides the first conclusive proof that larger grain sizes can achieve higher thermal conductivity for this processing method and material system. This study also shows that control of the solidification can result in higher thermal conductivity. It was also the first to find that the build substrate (with or without support) has a large effect on thermal conductivity.

Engineering↗

NASA NTRS1992

Diagnosis of NMOS DRAM functional performance as affected by a picosecond dye laser

A picosec pulsed dye laser beam was at selected wavelengths successfully used to simulate heavy-ion single-event effects (SEEs) in negative channel NMOS DRAMs. A DRAM was used to develop the test technique because bit-mapping capability and previous heavy-ion upset data were available. The present analysis is the first to establish such a correlation between laser and heavy-ion data for devices, such as the NMOS DRAM, where charge collection is dominated by long-range diffusion, which is controlled by carrier density at remote distances from a depletion region. In the latter case, penetration depth is an important parameter and is included in the present analysis. A single-pulse picosecond dye laser beam (1.5 microns diameter) focused onto a single cell component can upset a single memory cell; clusters of memory cell upsets (multiple errors) were observed when the laser energy was increased above the threshold energy. The multiple errors were analyzed as a function of the bias voltage and total energy of a single pulse. A diffusion model to distinguish the multiple upsets from the laser-induced charge agreed well with previously reported heavy ion data.

Kim, Q.↗

DOE OSTI2024

High resolution identification and quantification of diffuse deep groundwater discharge in mountain rivers using continuous boat-mounted helium measurements

Discharge of deeply sourced groundwater to streams is difficult to locate and quantify, particularly where both discrete and diffuse discharge points exist, but diffuse discharge is one of the primary controls on solute budgets in mountainous watersheds. The noble gas helium is a unique identifier of deep groundwater discharge because groundwater with long residence times is commonly enriched in helium. In this study, a portable mass spectrometer was used to measure longitudinal variation in dissolved helium concentrations in two mountainous rivers at high spatial resolution not feasible with traditional sampling techniques. Helium profiles were then simulated using a mass-balance model to quantify longitudinal variation in groundwater discharge to the receiving rivers. Results indicate helium concentrations were enriched by multiple orders of magnitude above atmospheric equilibrium in both rivers and that this persisted for up to 18 km below observed pulse inputs in the Colorado River. Helium mass-balance models match observed longitudinal patterns with the exception of sharp initial increases in helium observed in the rivers. Increased longitudinal groundwater discharge rates correspond to mapped geologic structures in both watersheds that likely transport deep geothermal water. Models show variable sensitivity to spatial assignment of input variables representing the groundwater source, illustrating the importance of collecting data from discrete groundwater discharges where possible. The methodology shows promise for field experiments designed to assess air–water exchange rates and to quantify total groundwater discharge from a combination of discrete and diffuse sources.

Deep groundwater↗

NASA NTRS1999

Buoyant Low Stretch Diffusion Flames Beneath Cylindrical PMMA Samples

A unique new way to study low gravity flames in normal gravity has been developed. To study flame structure and extinction characteristics in low stretch environments, a normal gravity low-stretch diffusion flame is generated using a cylindrical PMMA sample of varying large radii. Burning rates, visible flame thickness, visible flame standoff distance, temperature profiles in the solid and gas, and radiative loss from the system were measured. A transition from the blowoff side of the flammability map to the quenching side of the flammability map is observed at approximately 6-7/ sec, as determined by curvefits to the non-monotonic trends in peak temperatures, solid and gas-phase temperature gradients, and non-dimensional standoff distances. A surface energy balance reveals that the fraction of heat transfer from the flame that is lost to in-depth conduction and surface radiation increases with decreasing stretch until quenching extinction is observed. This is primarily due to decreased heat transfer from the flame, while the magnitude of the losses remains the same. A unique local extinction flamelet phenomena and associated pre-extinction oscillations are observed at very low stretch. An ultimate quenching extinction limit is found at low stretch with sufficiently high induced heat losses.

Olson, S. L.↗

NASA NTRS2006

Pattern Formation in Diffusion Flames Embedded in von Karman Swirling Flows

Pattern formation is observed in nature in many so-called excitable systems that can support wave propagation. It is well-known in the field of combustion that premixed flames can exhibit patterns through differential diffusion mechanism between heat and mass. However, in the case of diffusion flames where fuel and oxidizer are separated initially there have been only a few observations of pattern formation. It is generally perceived that since diffusion flames do not possess an inherent propagation speed they are static and do not form patterns. But in diffusion flames close to their extinction local quenching can occur and produce flame edges which can propagate along stoichiometric surfaces. Recently, we reported experimental observations of rotating spiral flame edges during near-limit combustion of a downward-facing polymethylmethacrylate disk spinning in quiescent air. These spiral flames, though short-lived, exhibited many similarities to patterns commonly found in quiescent excitable media including compound tip meandering motion. Flame disks that grow or shrink with time depending on the rotational speed and in-depth heat loss history of the fuel disk have also been reported. One of the limitations of studying flame patterns with solid fuels is that steady-state conditions cannot be achieved in air at normal atmospheric pressure for experimentally reasonable fuel thickness. As a means to reproduce the flame patterns observed earlier with solid fuels, but under steady-state conditions, we have designed and built a rotating, porous-disk burner through which gaseous fuels can be injected and burned as diffusion flames. The rotating porous disk generates a flow of air toward the disk by a viscous pumping action, generating what is called the von K rm n boundary layer which is of constant thickness over the entire burner disk. In this note we present a map of the various dynamic flame patterns observed during the combustion of methane in air as a function of fuel flow rate and the burner rotational speed.

Nayagam, Vedha↗

NASA NTRS1994

Axial and centrifugal pump meanline performance analysis

A meanline pump flow modeling method has been developed to provide a fast capability for modeling pumps of cryogenic rocket engines. Based on this method, a meanline pump flow code (PUMPA) has been written that can predict the performance of pumps at off-design operating conditions, given the loss of the diffusion system at the design point. The design point rotor efficiency is obtained from empirically derived correlations of loss to rotor specific speed. The rapid input setup and computer run time for the meanline pump flow code makes it an effective analysis and conceptual design tool. The map generation capabilities of the PUMPA code provide the information needed for interfacing with a rocket engine system modeling code.

Veres, Joseph P.↗

NASA NTRS2003

Stochastic Optimal Control via Bellman's Principle

This paper presents a method for finding optimal controls of nonlinear systems subject to random excitations. The method is capable to generate global control solutions when state and control constraints are present. The solution is global in the sense that controls for all initial conditions in a region of the state space are obtained. The approach is based on Bellman's Principle of optimality, the Gaussian closure and the Short-time Gaussian approximation. Examples include a system with a state-dependent diffusion term, a system in which the infinite hierarchy of moment equations cannot be analytically closed, and an impact system with a elastic boundary. The uncontrolled and controlled dynamics are studied by creating a Markov chain with a control dependent transition probability matrix via the Generalized Cell Mapping method. In this fashion, both the transient and stationary controlled responses are evaluated. The results show excellent control performances.

Crespo, Luis G.↗

NASA NTRS1991

Early results from the Cosmic Background Explorer (COBE)

Data obtained with the FIR Absolute Spectrophotometer, Differential Microwave Radiometers, and Diffuse IR Background Experiment (DIRBE) on the COBE satellite since its launch in November 1989 are briefly characterized. The COBE spacecraft and its 900-km 99-deg orbit are described; the scientific goals and capabilities of the instruments are reviewed; and sample DIRBE data are presented in a map and graph. Upper limits on the Comptonization parameter (y less than 0.001) and the chemical potential (mu less than 0.01 at the 3sigma level) are determined, and the spectrum of the dipole anisotropy is shown to be that of a Doppler-shifted blackbody. The DIRBE 100-micron sky brightness values at the ecliptic poles are found to be significantly lower than those measured by IRAS.

Mather, J. C.↗

NASA NTRS1992

Spectroscopy of galaxies in distant clusters. IV - A catalog of photometry and spectroscopy for galaxies in seven clusters with z in the range of 0.35 to 0.55

Photometry and spectroscopy for seven deep fields containing distant clusters of galaxies with z in the range of 0.35 to 0.55 are presented. Positions and photometric parameters, including r-magnitudes g - r and r - i colors, surface brightnesses, and photometric profile types are given for about 2000 galaxies. Low-resolution spectroscopy is obtained from which redshifts are determined for 289 objects, of which 190 are cluster members. These are classified according to dominant spectral features, and examples are plotted in each cluster. Color-magnitude and color-color diagrams are formed which show trends in the cluster populations, and maps are made of the cluster field using the color-color relations to increase the contrast of cluster over field. Galaxies with spectra typical of old stellar populations cluster most strongly, with active galaxies, those with recent or ongoing star formation, or an active nucleus, distributed more diffusely. The g - r color is well correlated with active star formation as judged from spectral features.

Dressler, Alan↗

NASA NTRS2000

Mean Line Pump Flow Model in Rocket Engine System Simulation

A mean line pump flow modeling method has been developed to provide a fast capability for modeling turbopumps of rocket engines. Based on this method, a mean line pump flow code PUMPA has been written that can predict the performance of pumps at off-design operating conditions, given the loss of the diffusion system at the design point. The pump code can model axial flow inducers, mixed-flow and centrifugal pumps. The code can model multistage pumps in series. The code features rapid input setup and computer run time, and is an effective analysis and conceptual design tool. The map generation capability of the code provides the map information needed for interfacing with a rocket engine system modeling code. The off-design and multistage modeling capabilities of the code permit parametric design space exploration of candidate pump configurations and provide pump performance data for engine system evaluation. The PUMPA code has been integrated with the Numerical Propulsion System Simulation (NPSS) code and an expander rocket engine system has been simulated. The mean line pump flow code runs as an integral part of the NPSS rocket engine system simulation and provides key pump performance information directly to the system model at all operating conditions.

Veres, Joseph P.↗

NASA NTRS2010

Conceptual Design of a Two Spool Compressor for the NASA Large Civil Tilt Rotor Engine

This paper focuses on the conceptual design of a two spool compressor for the NASA Large Civil Tilt Rotor engine, which has a design-point pressure ratio goal of 30:1 and an inlet weight flow of 30.0 lbm/sec. The compressor notional design requirements of pressure ratio and low-pressure compressor (LPC) and high pressure ratio compressor (HPC) work split were based on a previous engine system study to meet the mission requirements of the NASA Subsonic Rotary Wing Projects Large Civil Tilt Rotor vehicle concept. Three mean line compressor design and flow analysis codes were utilized for the conceptual design of a two-spool compressor configuration. This study assesses the technical challenges of design for various compressor configuration options to meet the given engine cycle results. In the process of sizing, the technical challenges of the compressor became apparent as the aerodynamics were taken into consideration. Mechanical constraints were considered in the study such as maximum rotor tip speeds and conceptual sizing of rotor disks and shafts. The rotor clearance-to-span ratio in the last stage of the LPC is 1.5% and in the last stage of the HPC is 2.8%. Four different configurations to meet the HPC requirements were studied, ranging from a single stage centrifugal, two axi-centrifugals, and all axial stages. Challenges of the HPC design include the high temperature (1,560deg R) at the exit which could limit the maximum allowable peripheral tip speed for centrifugals, and is dependent on material selection. The mean line design also resulted in the definition of the flow path geometry of the axial and centrifugal compressor stages, rotor and stator vane angles, velocity components, and flow conditions at the leading and trailing edges of each blade row at the hub, mean and tip. A mean line compressor analysis code was used to estimate the compressor performance maps at off-design speeds and to determine the required variable geometry reset schedules of the inlet guide vane and variable stators that would result in the transonic stages being aerodynamically matched with high efficiency and acceptable stall margins based on user specified maximum levels of rotor diffusion factor and relative velocity ratio.

Veres, Joseph P.↗

DOE OSTI2023

Protecting groups in insertion chemistry: Site-selective positioning of lithium ions in intercalation hosts

The expanding toolbox of functionalization chemistries for selectively installing moieties on specific sites of a substrate underpins almost all modern organic and biochemical syntheses. Likewise, the installation of mobile guest ions in specific interstitial sites and their transport along specific diffusion pathways forms the basis of modern lithium (Li)-ion battery electrodes. Many insertion hosts afford a diverse range of accessible interstitial sites. However, site-selective positioning of cations with atomic precision remains almost entirely unexplored. Here, we show that by deciphering site preferences of co/pre-intercalated cations, we can position Li ions in four distinct sites within a 1D ζ-V 2 O 5 insertion host. The use of topochemistry to effect single-crystal-to-single-crystal transformations enables atomic-resolution mapping of the selective positioning of Li ions through single-crystal X-ray diffraction. Here we image interstitial sites that are occupied at high depths of discharge, thereby obtaining unprecedented structural insight into “fully stuffed” frameworks critical for the realization of high-energy-density intercalation electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Pore-Scale Transport Effects in Electrochemical CO 2 Reduction on Gold via Coupled Microkinetic-Transport Modeling

A pore-resolved modeling framework is developed to quantify how pore-scale transport affects the intrinsic microkinetics of CO 2 -to-CO on Au. A DFT-informed microkinetic model is coupled self-consistently to a Generalized-Modified Poisson–Nernst–Planck (GMPNP) transport description in a single, electrolyte-filled cylindrical pore, allowing local concentrations and potential to feed back into site-specific reaction rates. FIB-SEM is used to determine pore sizes within realistic electrode materials. Across pore diameters, d p = 10–6000 nm, the surface-averaged CO 2 reduction rate is systematically reduced relative to the ideal microkinetic baseline where mass transport is not accounted for; the effectiveness factor 𝜂 𝑠,CO 2 , which quantifies this ratio, decreases rapidly at more negative potentials and is about 1% near −1.0 V vs SHE due to reactant depletion. Spatial maps reveal pore-bulk alkalization that emerges at higher cathodic bias, with a small, near-wall pH dip due to electrostatic repulsion of hydroxide at the cathode interface. For a fixed aspect ratio L p /d p , narrower pores exhibit larger 𝜂 𝑠,CO 2 by shortening diffusion paths, whereas variations in the aspect ratio L p /d p play a secondary role. A dimensionless analysis (surface/bulk Damköhler numbers) delineates operating regimes. In conclusion, this work offers a concept for incorporating microkinetic models into homogenized porous-electrode models through effectiveness factors and pore-size distribution.

Au-catalyst↗