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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Parallel log structured file system collective buffering to achieve a compact representation of scientific and/or dimensional data

Collective buffering and data pattern solutions are provided for storage, retrieval, and/or analysis of data in a collective parallel processing environment. For example, a method can be provided for data storage in a collective parallel processing environment. The method comprises receiving data to be written for a plurality of collective processes within a collective parallel processing environment, extracting a data pattern for the data to be written for the plurality of collective processes, generating a representation describing the data pattern, and saving the data and the representation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2018

Effect of a por-Si Buffer Layer on the Structure and Morphology of Epitaxial In{sub x}Ga{sub 1 – x}N/Si(111) Heterostructures

Integrated heterostructures exhibiting nanocolumnar morphology of the In{sub x}Ga{sub 1 – x}N/Si(111) film are grown on a single-crystal silicon substrate (c-Si(111)) and a substrate with a nanoporous buffer sublayer (por-Si) by molecular-beam epitaxy with the plasma activation of nitrogen. Using a complex of structural and microscopic methods of analysis, it is shown that the growth of In{sub x}Ga{sub 1 – x}N nanocolumns on a nanoporous buffer layer offers a number of advantages over growth on c-Si. The por-Si substrate predetermines the preferential orientation of the growth of In{sub x}Ga{sub 1 – x}N nanocolumns closer to the Si(111) orientation direction and makes it possible to produce In{sub x}Ga{sub 1 – x}N nanocolumns with a higher degree of crystallographic uniformity and with a nanocolumn lateral size of ~40 nm unified over the entire surface. The growth of In{sub x}Ga{sub 1 – x}N nanocolumns on a por-Si layer yields a decrease in the strain components ε{sub xx} and ε{sub zz} and in the density of edge and screw dislocations compared to the corresponding parameters for In{sub x}Ga{sub 1 – x}N nanocolumns grown on c-Si. The In{sub x}Ga{sub 1 – x}N nanocolumnar layer fabricated on por-Si exhibits a 20% higher charge-carrier concentration compared to the layer grown on c-Si as well as a higher intensity of the photoluminescence quantum yield (+25%).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Influence of a por-Si Buffer Layer on the Optical Properties of Epitaxial In{sub x}Ga{sub 1 –x}N/Si(111) Heterostructures with a Nanocolumnar Film Morphology

Integrated heterostructures exhibiting a nanocolumnar morphology of the In{sub x}Ga{sub 1 –x}N film are grown on a single-crystal silicon substrate (c-Si(111)) and a substrate with a nanoporous buffer sublayer (por-Si) by molecular-beam epitaxy with the plasma activation of nitrogen. Using a complex of spectroscopic methods of analysis, it is shown that the growth of In{sub x}Ga{sub 1 –x}N nanocolumns on the por-Si buffer layer offer a number of advantages over growth on the c-Si substrate. Raman and ultraviolet spectroscopy data support the inference about the growth of a nanocolumn structure and agree with the previously obtained X-ray diffraction (XRD) data indicative of the strained, unrelaxed state of the In{sub x}Ga{sub 1 –x}N layer. The growth of In{sub x}Ga{sub 1 –x}N nanocolumns on the por-Si layer positively influences the optical properties of the heterostructures. At the same half-width of the emission line in the photoluminescence spectrum, the emission intensity for the heterostructure sample grown on the por-Si buffer layer is ~25% higher than the emission intensity for the film grown on the c-Si substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

DECOVALEX-2023: Task D Final Report

Task D of DECOVALEX-2023 is focused on the simulation of the coupled thermal hydraulic-mechanical (THM) behaviour in the full-scale engineered barrier system (EBS). The Horonobe EBS experiment is the demonstration of the full-scale EBS in the underground research laboratory (URL) (performed by JAEA in the Horonobe URL in Japan). Task D consisted of the three steps, a preliminary step (Step 0), simulation of the laboratory tests (Step 1) and simulation of the in-situ full-scale EBS experiment (Step 2). Since the Horonobe EBS experiment demonstrates the vertical emplacement option of the EBS, the experiment gallery is also backfilled with the backfill material. Therefore, interaction between the EBS and the backfill material can also be demonstrated, such as deformation (change of density) of the buffer material. The underground water in the Horonobe URL is saline. This fact adds chemical processes to THM behaviour. For example, mechanical properties (such as swelling pressure of the buffer material and backfill material) and hydraulic properties (such as permeability of the buffer material and backfill material) change depending on the water chemistry. Task D was therefore a challenging Task focused on not only the relatively simple THM behaviour but also complex THM behaviour including chemical processes. Six research teams (BGR, CAS, JAEA, KAERI, SNL and Taipower) participated the Task D. BGR, CAS, JAEA, KAERI and Taipower research teams selected a THM approach, while the SNL research team selected a TH approach. Step 1 involved the simulation of laboratory test results and was important to check the numerical codes developed by the research teams. Step 1 was divided into four sub steps. The simulation results through the Step 1 identified the parameters for simulation of the Step 2. Basic parameters of the materials (buffer material, backfill material, rock mass, concrete, sand) were provided by JAEA. Special parameters which research team needed were identified by back analysis of Step 1. Most notably the mechanical behaviour of swelling and displacement depended on the applied model (elastic model or elastoplastic model). Parameters such as Young’s modulus were found to need smaller values than characterised in the fundamental laboratory test results (Step 1-1, 1-2) for the elastic model. Although laboratory experiments are usually simple, test results contained some error. For example, if the saturation level is 100 % or higher, it should be considered an error. This situation was presented in the Step 1-3. A possible reason is that the buffer material is a mixture of bentonite and silica sand. When a specimen is cut to measure volume or weight, sand grains will affect the measurement data. In Step 2, boundary conditions such as temperature on the surface of the simulated overpack, heater power of the electrical heaters installed in the simulated overpack, injection pressure and inflow rate of the test water, were applied. The outer boundary conditions can be selected using measured data (injection pressure and inflow rate of the test water that is controlled by the injection systems installed in the sand layer around the buffer material and in the boundary between backfill material and concrete support). Since such measured data has some noise, research teams developed their own simplified boundary conditions. Inner boundary conditions can be selected using measured data as heater power and temperature on the surface of the simulated overpack. These data also contain some noise, so research teams developed their own simplified developed boundary conditions. Task D validated various approaches thorough the simulation of the in-situ full scale EBS system including backfill of the gallery: variations in the coupling processes (THM or THC), analysis codes, and boundary conditions. Temperature distribution in the buffer material was simulated well by all research teams. This means thermal behaviour is not sensitive to the simulation approaches. Although the water content distribution on the outside of the buffer material was well simulated by all research teams, the simulation results differ from the measured values inside the buffer material (at the centre and inside, near the simulated overpack). The buffer material is made from tap water, but in the in-situ experiment, saline groundwater infiltrates the buffer material. Therefore, the selection of the hydraulic parameters of the buffer material greatly affects the simulation results of the re saturation behaviour of the buffer material. In the Horonobe EBS experiment, measured values suitable for validating the simulation results were not obtained near the simulated overpack. When simulating the pressure and deformation of the buffer material, the measurement data is easily affected by the installation conditions of the measurement sensors, so verifying the measurement data itself remains an issue. Mechanical simulation results differ depending on whether they are considered as elastic or elastoplastic phenomena. The accuracy of measured in-situ data can be assessed by detailed analysis comparing sampling specimen analysis and measured data. The Horonobe EBS experiment is scheduled to be dismantled in the future (FY2026 and 2027). This detailed dismantling investigation will finally confirm the measured data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Thin SiGe virtual substrates for Ge heterostructures integration on silicon

The possibility to reduce the thickness of the SiGe virtual substrate, required for the integration of Ge heterostructures on Si, without heavily affecting the crystal quality is becoming fundamental in several applications. In this work, we present 1 μm thick Si{sub 1−x}Ge{sub x} buffers (with x > 0.7) having different designs which could be suitable for applications requiring a thin virtual substrate. The rationale is to reduce the lattice mismatch at the interface with the Si substrate by introducing composition steps and/or partial grading. The relatively low growth temperature (475 °C) makes this approach appealing for complementary metal-oxide-semiconductor integration. For all the investigated designs, a reduction of the threading dislocation density compared to constant composition Si{sub 1−x}Ge{sub x} layers was observed. The best buffer in terms of defects reduction was used as a virtual substrate for the deposition of a Ge/SiGe multiple quantum well structure. Room temperature optical absorption and photoluminescence analysis performed on nominally identical quantum wells grown on both a thick graded virtual substrate and the selected thin buffer demonstrates a comparable optical quality, confirming the effectiveness of the proposed approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electrocatalytic Effects of Au Nanoclusters in its Electrochemiluminescence Enhanced by Coreactant Tertiary Amines

Abstract Atomically precise metal nanoclusters are increasingly exploited in electrocatalysis such as water electrolysis and CO 2 reduction. The catalytic effects are generally evaluated by conventional electrochemical methods or end‐product analysis. Herein, near infrared electrochemiluminescence (ECL) of the nanoclusters is introduced as a new signaling mechanism to complement classical voltammetric analysis for elucidating essential electrocatalytic parameters. Coreactant ECL from an aqueous soluble Au 22 nanocluster (NCs) enhanced by a common pH buffer materials 4‐(2‐hydroxyethyl)‐1‐piperazineethanesulfonic acid (HEPES) and by a piperazine drug hydroxyzine (HDZ) is studied under oxidative reduction pathways. Foot of the wave analysis on voltametric features and the kinetics profiles in potential‐step experiments are studied in different nanocluster and coreactant concentrations. Benchmark parameters such as rate constants are determined under EC (Electron‐transfer‐Chemical‐reaction) mechanism as feasibility validations. Because the luminescence properties of AuNCs are sensitive to the surface ligands or adsorbents, ECL is proposed as a new signal readout for operando studies providing insights for governing reaction mechanism and kinetics during catalytic reactions. Retrospectively, mechanistic understanding of the complex multi‐step reactions during ECL generation can provide guidance for the evaluation and optimization of ECL property for better quantitative applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Scalable Analysis Methods and In Situ Infrastructure for Extreme Scale Knowledge Discovery

High performance computers have for many years been on a trajectory that gives them extraordinary compute power with the addition of more and more compute cores. At the same time, other system parameters such as the amount of memory per core and bandwidth to storage have remained constant or have barely increased. This creates an imbalance in the computer, giving it the ability to compute a lot of data that it cannot reasonably save out due to time and storage constraints. While technologies have been invented to mitigate this problem (burst buffers, etc.), software has been adapting to employ in situ libraries which perform data analysis and visualization on simulation data while it is still resident in memory. This avoids the need to ever have to pay the costs of writing many terabytes of data files. Instead, in situ enables the creation of more concentrated data products such as statistics, plots, and data extracts, which are all far smaller than the full-sized volume data. With the increasing popularity of in situ, multiple in situ infrastructures have been created, each with its own mechanism for integrating with a simulation. To make it easier to instrument a simulation with multiple in situ infrastructures and include custom analysis algorithms, this project created the SENSEI framework.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Computer-aided design of stability enhanced nicotinamide cofactor biomimetics for cell-free biocatalysis

Cell-free biocatalysis (CFB) is an efficient and environmentally friendly method to synthesize molecules such as pharmaceuticals, biochemicals, and biofuels through the in vitro use of enzyme cascades. These enzymes often require redox cofactors to drive chemical reactions. Natural redox cofactors (NAD(P)H) are expensive to isolate, motivating synthetic nicotinamide cofactor biomimetics (NCBs) as a cost-effective solution. A select handful of NCBs have been identified as potential NAD(P)H alternatives with comparable or improved redox capabilities, however, they display a tendency to degrade in common buffers. In this study, a library of 132 NCB candidates is systematically generated, over 85% of which have not been characterized in the literature, to expand the diversity of currently explored NCBs. The decomposition mechanism of NCBs in phosphate is evaluated using density functional theory (DFT), revealing protonation at the nicotinamide C5 position as a reporter of cofactor stability. Based on this result, we trained a linear regression model on DFT calculated descriptors to predict NCB stability in phosphate buffer, achieving mean absolute error (MAE) and root mean squared error (RMSE) values within computational accuracy. Analysis of key atomic descriptors and qualitative trends in our dataset informed the design of novel NCB candidates we propose with optimized stability. This work enables researchers to predict the relative stability of NCBs before synthesis, thereby streamlining the process to make CFB more affordable and viable at industry scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Collision dynamics of polyatomic molecules containing carbon rings at low temperatures

We explore the collision dynamics of complex hydrocarbon molecules (benzene, coronene, adamantane, and anthracene) containing carbon rings in a cold buffer gas of {sup 3}He. For benzene, we present a comparative analysis of the fully classical and fully quantum calculations of elastic and inelastic scattering cross sections at collision energies between 1 and 10 cm{sup −1}. The quantum calculations are performed using the time-independent coupled channel approach and the coupled-states approximation. We show that the coupled-states approximation is accurate at collision energies between 1 and 20 cm{sup −1}. For the classical dynamics calculations, we develop an approach exploiting the rigidity of the carbon rings and including low-energy vibrational modes without holonomic constraints. Our results illustrate the effect of the molecular shape and the vibrational degrees of freedom on the formation of long-lived resonance states that lead to low-temperature clustering.

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

Gas-dynamic perturbations in an electric-discharge repetitively pulsed DF laser and the role of He in their suppression

The gas-dynamic perturbations in a repetitively pulsed DF laser are studied using a Michelson interferometer. Based on the analysis of experimental data obtained in two experimental sets (working medium without buffer gas and with up to 90% of He), it is concluded that such phenomena as isentropic expansion of a thermal plug, gas heating by shock waves and resonance acoustic waves do not considerably decrease the upper limit of the pulse repetition rate below a value determined by the time of the thermal plug flush out of the discharge gap. It is suggested that this decrease for a DF laser with the SF{sub 6} – D{sub 2} working mixture is caused by the development of overheat instability due to an increased energy deposition into the near-electrode regions and to the formation of electrode shock waves. Addition of He to the active media of the DF laser changes the discharge structure and improves its homogeneity over the discharge gape cross section, thus eliminating the reason for the development of this instability. A signification dilution of the active medium of a DF laser with helium up to the atmospheric pressure allowed us to achieve the limiting discharge initiation frequencies with the active medium replacement ratio K ∼ 1. (active media)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Photochemically induced acousto-optics in gases

Acousto-optics consists of launching acoustic waves in a medium (usually a crystal) in order to modulate its refractive index and create a tunable optical grating. Here, in this article, we present the theoretical basis of an alternative scheme to generate acousto-optics in a gas, where the acoustic waves are initiated by the localized absorption (and thus gas heating) of spatially modulated UV light, as was demonstrated by Michine and Yoneda [Commun. Phys. 3, 24 (2020)]. We identify the chemical reactions initiated by the absorption of UV light via the photodissociation of ozone molecules present in the gas, and calculate the resulting temperature increase in the gas as a function of space and time. Solving the Euler fluid equations shows that the modulated, isochoric heating initiates a mixed acoustic-entropy wave in the gas, whose high-amplitude density (and thus refractive index) modulation can be used to manipulate a high-power laser. We calculate that diffraction efficiencies near 100% can be obtained using only a few millimeters of gas containing a few percent ozone fraction at room temperature, with UV fluences of less than 100 mJ/cm 2 —consistent with the experimental measurements. Our analysis suggests possible ways to optimize the diffraction efficiency by changing the buffer gas composition. Gases have optics damage thresholds 2–3 orders of magnitude beyond those of solids; these optical elements should therefore be able to manipulate kilojoule-class lasers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations

Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermodynamics and kinetics of H adsorption and intercalation for graphene on 6 H -SiC(0001) from first-principles calculations

Previous experimental observations for H intercalation under graphene on SiC surfaces motivate the clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory calculations, we analyze H adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that in the low-H coverage regime (described by a single H atom within a sufficiently large supercell), intercalation into the gallery between TLG and BLG or into the gallery underneath BLG is more favorable thermodynamically than adsorption on top of TLG. However, intercalation into the gallery between TLG and BLG is most favorable. We obtain energy barriers of about 1.3 and 2.3 eV for a H atom diffusing on and under TLG, respectively. From an additional analysis of the energy landscape in the vicinity of a step on the TLG, we assess how readily one guest H atom on the TLG terrace can directly penetrate the TLG into the gallery between TLG and BLG versus crossing a TLG step to access the gallery. Finally, we also perform density functional theory calculations for higher H coverages revealing a shift in favorability to intercalation of H underneath BLG and characterizing the variation with H coverage in interlayer spacings.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Design analysis of Rayleigh-step floating-ring seals

The analysis and design of a 50-mm diameter floating-ring helium buffer seal are described. The seal rings incorporated Rayleigh-step lift pads to provide hydrodynamic forces to separate the rings from the shaft. Maximum surface speed is 183 m/s (600 fps) and maximum buffer gas pressure is 1389 kPa (200 psia). An operating range map was computed as a function of speed and pressure. Contradictory problems arise due to excessive friction preventing ring tracking at low-speed, high-pressure conditions and insufficent friction to retard inertia driven motions at high-speed, low-pressure conditions. Steady-state and dynamic analyses and performance are described, as well as the results of thermal studies.

Artiles, A.↗
NASA NTRS1991

Input/output behavior of supercomputing applications

The collection and analysis of supercomputer I/O traces and their use in a collection of buffering and caching simulations are described. This serves two purposes. First, it gives a model of how individual applications running on supercomputers request file system I/O, allowing system designer to optimize I/O hardware and file system algorithms to that model. Second, the buffering simulations show what resources are needed to maximize the CPU utilization of a supercomputer given a very bursty I/O request rate. By using read-ahead and write-behind in a large solid stated disk, one or two applications were sufficient to fully utilize a Cray Y-MP CPU.

Miller, Ethan L.↗
NASA NTRS2014

Liquid Chromatography-Mass Spectrometry Interface for Detection of Extraterrestrial Organics

The OASIS (Organics Analyzer for Sampling Icy surfaces) microchip enables electrospray or thermospray of analyte for subsequent analysis by the OASIS time-of-flight mass spectrometer. Electrospray of buffer solution containing the nucleobase adenine was performed using the microchip and detected by a commercial time-of-flight mass spectrometer. Future testing of thermospray and electrospray capability will be performed using a test fixture and vacuum chamber developed especially for optimization of ion spray at atmosphere and in low pressure environments.

extraterrestrial organics↗
NASA NTRS2018

Using Historical Cost and Schedule Data to Predict Cost Risk for Future NASA X-Planes

Accurate cost estimates help managers understand critical cost-risk information, which improves their perception of the impact project changes have on the budget and schedule. This research project examined buffer reserves, a key aspect of cost estimation. The main focus of this project was to utilize historical data to calculate the extent to which NASA programs typically exceed their original buffers.

cost analysis↗
NASA NTRS1994

Some practical aspects of lossless and nearly-lossless compression of AVHRR imagery

Compression of Advanced Very high Resolution Radiometers (AVHRR) imagery operating in a lossless or nearly-lossless mode is evaluated. Several practical issues are analyzed including: variability of compression over time and among channels, rate-smoothing buffer size, multi-spectral preprocessing of data, day/night handling, and impact on key operational data applications. This analysis is based on a DPCM algorithm employing the Universal Noiseless Coder, which is a candidate for inclusion in many future remote sensing systems. It is shown that compression rates of about 2:1 (daytime) can be achieved with modest buffer sizes (less than or equal to 2.5 Mbytes) and a relatively simple multi-spectral preprocessing step.

Hogan, David B.↗