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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Cellerator: extending a computer algebra system to include biochemical arrows for signal transduction simulations

Cellerator describes single and multi-cellular signal transduction networks (STN) with a compact, optionally palette-driven, arrow-based notation to represent biochemical reactions and transcriptional activation. Multi-compartment systems are represented as graphs with STNs embedded in each node. Interactions include mass-action, enzymatic, allosteric and connectionist models. Reactions are translated into differential equations and can be solved numerically to generate predictive time courses or output as systems of equations that can be read by other programs. Cellerator simulations are fully extensible and portable to any operating system that supports Mathematica, and can be indefinitely nested within larger data structures to produce highly scaleable models.

Non-NASA Center↗
NASA NTRS1987

Observations of large-scale Birkeland currents with Viking

Data from the Viking Magnetic Field Experiment and Hot Plasma Experiment acquired on March 25, 1986 are analyzed. The large-scale region 1 and region 2 Birkeland current systems (with densities of about 0.1 microA/sq m) were readily identified in the morning sector at altitudes of 12,500 to 13,000 km. Embedded in the large-scale region 1 system are small-scale intense currents that are not necessarily aligned in the east-west geomagnetic direction. The major carriers of the large-scale region 1 Birkeland currents appear to be upward-flowing electrons with energies below 10 eV. Embedded within this flux can be spatially limited regions of 'hotter' electron fluxes that carry small-scale currents. The correlation of magnetic and particle observations obtained here supports previous suggestions that the region 1 currents in the morning sector have their source in the boundary layer and that the region 2 currents are associated with the plasma sheet.

Potemra, T. A.↗
NASA NTRS1983

A conservative type-dependent full potential method for the treatment of supersonic flows with embedded subsonic regions

A nonlinear method based on the full potential equation in conservation form, cast in an arbitrary coordinate system, has been developed to treat predominantly supersonic flows with embedded subsonic regions. This type of flow field occurs frequently near the fuselage-canopy junction area and wing leading edge regions for a moderately swept fighter configuration. The method uses the theory of characteristics to accurately monitor the type-dependent flow field. A conservative switching scheme is developed to transition from the supersonic marching algorithm to a subsonic relaxation procedure, and vice versa. An implicit approximate factorization scheme is employed to solve the finite-differenced equation. Results are shown for a few configurations, including a wing-body-wake realistic fighter model having embedded subsonic regions.

Shankar, V.↗
DOE OSTI2024

Control of Quantized Spontaneous Emission from Single GaAs Quantum Dots Embedded in Huygens’ Metasurfaces

Advancements in photonic quantum information systems (QIS) have driven the development of high-brightness, on-demand, and indistinguishable semiconductor epitaxial quantum dots (QDs) as single photon sources. Strain-free, monodisperse, and spatially sparse local-droplet-etched (LDE) QDs have recently been demonstrated as a superior alternative to traditional Stranski–Krastanov QDs. However, integration of LDE QDs into nanophotonic architectures with the ability to scale to many interacting QDs is yet to be demonstrated. Here, we present a potential solution by embedding isolated LDE GaAs QDs within an Al 0.4 Ga 0.6 As Huygens’ metasurface with spectrally overlapping fundamental electric and magnetic dipolar resonances. We demonstrate for the first time a position- and size-independent, 1 order of magnitude increase in the collection efficiency and emission lifetime control for single-photon emission from LDE QDs embedded within the Huygens’ metasurfaces. Our results represent a significant step toward leveraging the advantages of LDE QDs within nanophotonic architectures to meet the scalability demands of photonic QIS.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Characterization of the atomic-level structure of γ-alumina and (111) Pt/γ-alumina interfaces

The atomic-level structure of platinum/γ-alumina interfaces is characterized in a model system of dense γ-alumina embedded with faceted Pt NPs produced by implantation of platinum ions into sapphire followed by thermal annealing in air at 800 °C. Aberration-corrected scanning transmission electron microscopy (STEM) was used to collect atomic-resolution images, which are compared to STEM image simulations of two experimentally-based bulk models of γ-alumina by Smrčok et al. and Zhou and Snyder. A density functional theory (DFT) based model of (111) interfaces with different chemical terminations (O, Al 1 , Al 2 ) of the γ-alumina developed by Oware Sarfo et al. is also compared to experimental STEM data from Pt/γ-alumina interfaces. Further, the Smrčok γ-alumina model provides a better fit than the Zhou structure to the bulk of the γ-alumina. The oxygen-terminated Oware Sarfo model best fits the experimental data and is a very good model close to the interface. However, the fit of the interface model to the experimental data is poorer beyond the third atomic layer in the γ-alumina. This is attributed to compromises required in the design of the model to limit the cell size and computational time for DFT calculations. Understanding the accuracy and limits of the structural models of γ-alumina and Pt/γ-alumina interfaces is important to further the understanding of the structure/property relationships in this system.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Heliophysics: The New Science of the Sun-Solar System Connection. Recommended Roadmap for Science and Technology 2005-2035

This is a Roadmap to understanding the environment of our Earth, from its life-sustaining Sun out past the frontiers of the solar system. A collection of spacecraft now patrols this space, revealing not a placid star and isolated planets, but an immense, dynamic, interconnected system within which our home planet is embedded and through which space explorers must journey. These spacecraft already form a great observatory with which the Heliophysics program can study the Sun, the heliosphere, the Earth, and other planetary environments as elements of a system--one that contains dynamic space weather and evolves in response to solar, planetary, and interstellar variability. NASA continually evolves the Heliophysics Great Observatory by adding new missions and instruments in order to answer the challenging questions confronting us now and in the future as humans explore the solar system. The three heliophysics science objectives: opening the frontier to space environment prediction; understanding the nature of our home in space, and safeguarding the journey of exploration, require sustained research programs that depend on combining new data, theory, analysis, simulation, and modeling. Our program pursues a deeper understanding of the fundamental physical processes that underlie the exotic phenomena of space.

Heliophysics↗
DOE OSTI2022

Secure Firmware Update and Device Authentication for Smart Inverters using Blockchain and Physically Uncloable Function (PUF)-Embedded Security Module

Cybersecurity of inverters has been significantly important as inverters become smarter in cyber-physical environments. However, firmware security of smart inverters against firmware attacks from various attack vectors has been less studied. Furthermore, this paper proposes a secure firmware update and device authentication method using a blockchain-based public key infrastructure (PKI) management system and a physically unclonable function (PUF)-embedded security module in a smart inverter. The proposed method is validated by experiments.

blockchain↗
NASA NTRS1990

Numerical simulation of the compressible Orszag-Tang vortex 2. Supersonic flow

The numerical investigation of the Orszag-Tang vortex system in compressible magnetofluids will consider initial conditions with embedded supersonic regions. The simulations have initial average Mach numbers 1.0 and 1.5 and beta 10/3 with Lundquist numbers 50, 100, or 200. The behavior of the system differs significantly from that found previously for the incompressible and subsonic analogs. Shocks form at the downstream boundaries of the embedded supersonic regions outside the central magnetic X-point and produce strong local current sheets which dissipate appreciable magnetic energy. Reconnection at the central X-point, which dominates the incompressible and subsonic systems, peaks later and has a smaller impact as M increases from 0.6 to 1.5. Similarly, correlation between the momentum and magnetic field begins significant growth later than in subsonic and incompressible flows. The shocks bound large compression regions, which dominate the wavenumber spectra of autocorrelations in mass density, velocity, and magnetic field.

Picone, J. M.↗
DOE OSTI2025

Advances in Quantum Defect Embedding Theory

Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with strongly correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators. Although the QDET approach has been successful in predicting the electronic properties of several point defects, several limitations of the method remain. Here, in this work, we propose multiple advances to the QDET formalism. We derive a doublecounting correction that consistently treats the frequency dependence of the screened Coulomb interaction, and we illustrate the effect of including unoccupied orbitals in the active space. In addition, we propose a method to describe hybridization effects between the active space and the environment, and we compare the results of several impurity solvers, providing further insights into improving the reliability and applicability of the method. We present results for defects in diamond and for molecular qubits, including a detailed comparison with experiments.

Chen, Siyuan [University of Chicago, IL (United St↗
DOE OSTI2020

Exploiting Nonlinear Elasticity for Anomalous Magnetoresponsive Stiffening

Here, a paradigm for enhanced magnetorheological elastic materials is introduced and experimentally established. We show that a nonlinearly stiffening polymer matrix can be exploited to achieve anomalous magneto-elastomer stiffening exceeding standard magneto-elastomer theory and experiment in terms of percentage stiffness change and sensitivity to applied magnetic flux. Using a model system of a semifexible fibrin network embedded with micron sized carbonyl iron particles, we demonstrate that even at a modest particle volume fraction (0.5-4%), a coupling between the magnetically-interacting dipoles and a strain-stiffening polymer mesh provides previously unexplored opportunities for material design. Our experiments indicate that confined particles within thefibrin network internally tension and stiffen the polymer mesh when an external field is applied, resulting in a field-dependent stiffening response from the polymer mesh that superposes with the magnetic interparticle interactions.

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

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address open challenges in quantum chemistry, physics, and material science. Proof-of-principle quantum chemistry simulations for small molecules have been demonstrated on NISQ devices. While several approaches have been theoretically proposed for correlated materials, NISQ simulations of interacting periodic models on current quantum devices have not yet been demonstrated. Here, we develop a hybrid quantum-classical simulation framework for correlated electron systems based on the Gutzwiller variational embedding approach. We implement this framework on Rigetti quantum processing units (QPUs) and apply it to the periodic Anderson model, which describes a correlated heavy electron band hybridizing with noninteracting conduction electrons. Our simulation results quantitatively reproduce the known ground state quantum phase diagram including metallic, Kondo and Mott insulating phases. This is the first fully self-consistent hybrid quantum-classical simulation of an infinite correlated lattice model executed on QPUs, demonstrating that the Gutzwiller hybrid quantum-classical embedding framework is a powerful approach to simulate correlated materials on NISQ hardware. This benchmark study also puts forth a concrete pathway towards practical quantum advantage on NISQ devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

HT Model Dataset

This website contains the dataset that was used for writing the manuscript "HT Model: Using the Molecular Transformer for predicting hydrotreating reactions" (PNNL-SA-186589) The dataset includes a collection of hydrotreating reactions compiled from 41 peer-reviewed literature sources. These sources contain experimental data related to hydrotreating reactions. These reactions involve the reaction of chemical compounds with hydrogen gas in the presence of a catalyst to remove heteroatoms or to convert specific functional groups. The dataset contains reactions both with and without reaction conditions. Reaction conditions refer to the specific parameters under which the reaction takes place, such as temperature and pressure. For each reaction, the dataset includes both SMILES and SELFIES representations. SMILES (Simplified Molecular Input Line Entry System) and SELFIES (SELF-referencIng Embedded Strings) are two popular notations used to represent chemical structures in a compact and standardized format. The dataset was created with the aim of training a predictive model, specifically using the Molecular Transformer architecture.

bioprocessing, hydrotreating, deep learning algori↗
NASA NTRS1979

Finite-strain large-deflection elastic-viscoplastic finite-element transient response analysis of structures

A method of analysis for thin structures that incorporates finite strain, elastic-plastic, strain hardening, time dependent material behavior implemented with respect to a fixed configuration and is consistently valid for finite strains and finite rotations is developed. The theory is formulated systematically in a body fixed system of convected coordinates with materially embedded vectors that deform in common with continuum. Tensors are considered as linear vector functions and use is made of the dyadic representation. The kinematics of a deformable continuum is treated in detail, carefully defining precisely all quantities necessary for the analysis. The finite strain theory developed gives much better predictions and agreement with experiment than does the traditional small strain theory, and at practically no additional cost. This represents a very significant advance in the capability for the reliable prediction of nonlinear transient structural responses, including the reliable prediction of strains large enough to produce ductile metal rupture.

Rodal, J. J. A.↗
NASA NTRS1986

On the structure of parallelism in a highly concurrent PDE solver

A parallel multigrid algorithm for solving elliptic partial differential equations is developed and evaluated. A V-cycle multigrid method is altered to increase the degree of parallelism. A numerical analysis of the resulting concurrent-iteration multigrid algorithm is performed; its architectural implications are considered; highly parallel systems without shared memory are examined (including mesh-connected arrays, mesh-shuffle-connected systems, permutation networks, and direct VLSI embeddings); and the results of numerical experiments are presented in tables and graphs.

Gannon, D.↗
NASA NTRS1990

The 27-28 October 1986 FIRE cirrus case study: Meteorology and clouds

Detailed descriptions of the rawinsonde resolved meteorological conditions (3 hourly soundings) associated with a succession of five distinct mesoscale cirrus cloud regimes, that were intensively observed over a 36 hour period, are given. The synoptic scale systems in which these features were embedded are described and a brief overview of the experiment is given. Regional analyses of the static stability structure and vertical motion are presented and interpreted with respect to the characteristics of the corresponding cloud fields as deduced from satellite and lidar observations. The cloud fields exhibited a high degree of persistent mesoscale organization on scales of 20 to 500 km reflecting corresponding scales of dynamic and thermodynamic structure/variability as on the synoptic scale. Cloud generation was usually confined to layers less than 1 km deep (typically 0.5 km in depth) and cellular organization was evident in most cases irrespective of the thermal stratification. Multilayered development was prevalent (2 to 3 layers) and was associated with vertical structure of the temperature and moisture fields resulting primarily from vertical gradients in horizontal advection.

Starr, David↗
NASA NTRS1989

On the stability of Kuzmin/Toomre disks

A simple two-component system consiting of a Kuzmin/Toomre disk embedded in a spherically symmetrical 'halo' is studied with Plummer's density distribution. The bounds on the mass fraction of the disk component which result from applying the semiempirical criterion against bar instabilities due to Ostriker and Peebles are studied analytically and the results are compared with recent numerical simulations. It is found that the locus t = 0.14, calculated using analytic approximations for a variety of rotation laws, agrees reasonably well with the neutral stability line derived from numerical results.

Frank, Juhan↗
NASA NTRS1992

Postflight aerothermodynamic analysis of Pegasus(tm) using computational fluid dynamic techniques

The objective was to validate the computational capability of the NASA Ames Navier-Stokes code, F3D, for flows at high Mach numbers using comparison flight test data from the Pegasus (tm) air launched, winged space booster. Comparisons were made with temperature and heat fluxes estimated from measurements on the wing surfaces and wing-fuselage fairings. Tests were conducted for solution convergence, sensitivity to grid density, and effects of distributing grid points to provide high density near temperature and heat flux sensors. The measured temperatures were from sensors embedded in the ablating thermal protection system. Surface heat fluxes were from plugs fabricated of highly insulative, nonablating material, and mounted level with the surface of the surrounding ablative material. As a preflight design tool, the F3D code produces accurate predictions of heat transfer and other aerodynamic properties, and it can provide detailed data for assessment of boundary layer separation, shock waves, and vortex formation. As a postflight analysis tool, the code provides a way to clarify and interpret the measured results.

Kuhn, Gary D.↗
NASA NTRS1991

Simulator for enhanced ATAMM multiprocessing

A simulator is introduced which follows the rules of the enhanced Algorithm to Architecture Mapping Model (ATAMM) multiprocessing strategy. ATAMM is a method for embedding an algorithm into a multiprocessing system in addition to providing system performance prediction capabilities. A discussion of the inner workings of the Architecture Design and Assessment System (ADAS) hosted simulator is introduced to illustrate how the simulator follows the ATAMM rule set. A sample 5-node algorithm graph is given as an example to illustrate: (1) entering of a graph into the simulator and how to run the graph using a graph entry tool; (2) how to analyze the data; and (3) a comparison of the simulation results with the predicted results from ATAMM.

Andrews, Asa M.↗