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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Improving X-ray Optics Through Differential Deposition

The differential deposition technique can in theory correct shell figures to approximate arcsecond value. We have received APRA funding and are building two custom system to demonstrate the technique on full shell and segmented optics. We hope to be able to demonstrate < 5 arcsec performance in < 2 years. To go beyond this, (arcsecond level) is very difficult to judge as we have not yet discovered the problems. May necessitate in-situ metrology, stress reduction investigations, correcting for gravity effects, correcting for temperature effects. Some of this will become obvious in early parts of the investigation.

Ramsey, Brian↗
NASA NTRS1996

Controlled Quantum Packets

We look at time evolution of a physical system from the point of view of dynamical control theory. Normally we solve motion equation with a given external potential and we obtain time evolution. Standard examples are the trajectories in classical mechanics or the wave functions in Quantum Mechanics. In the control theory, we have the configurational variables of a physical system, we choose a velocity field and with a suited strategy we force the physical system to have a well defined evolution. The evolution of the system is the 'premium' that the controller receives if he has adopted the right strategy. The strategy is given by well suited laboratory devices. The control mechanisms are in many cases non linear; it is necessary, namely, a feedback mechanism to retain in time the selected evolution. Our aim is to introduce a scheme to obtain Quantum wave packets by control theory. The program is to choose the characteristics of a packet, that is, the equation of evolution for its centre and a controlled dispersion, and to give a building scheme from some initial state (for example a solution of stationary Schroedinger equation). It seems natural in this view to use stochastic approach to Quantum Mechanics, that is, Stochastic Mechanics [S.M.]. It is a quantization scheme different from ordinary ones only formally. This approach introduces in quantum theory the whole mathematical apparatus of stochastic control theory. Stochastic Mechanics, in our view, is more intuitive when we want to study all the classical-like problems. We apply our scheme to build two classes of quantum packets both derived generalizing some properties of coherent states.

DeMartino, Salvatore↗
DOE OSTI2025

Impact Testing Theories and Techniques Employed at the TA-III Mechanical Shock Complex

We present theories and techniques to support safe, predictable, and efficient impact testing at the Sandia National Laboratories TA-III Mechanical Shock Complex (MSC), located in Building 6570. The two testing instruments used at the MSC are the 20-inch actuator, which is a launcher that propels sleds down an indoor track, and an indoor 6-in bore compressed-gas powered cannon. The theories and techniques presented derive from basic mechanical engineering principles but are significantly informed and validated by testing experience at the MSC.

42 ENGINEERING↗
DOE OSTI2021

Measurement of the proton spin structure at long distances

Measuring the spin structure of protons and neutrons tests our understanding of how they arise from quarks and gluons, the fundamental building blocks of nuclear matter. At long distances, the coupling constant of the strong interaction becomes large, requiring non-perturbative methods to calculate quantum chromodynamics processes, such as lattice gauge theory or effective field theories. In this work, we report proton spin structure measurements from scattering a polarized electron beam off polarized protons. The spin-dependent cross-sections were measured at large distances, corresponding to the region of low momentum transfer squared between 0.012 and 1.0GeV 2 . This kinematic range provides unique tests of chiral effective field theory predictions. Our results show that a complete description of the nucleon spin remains elusive, and call for further theoretical works, for example, in lattice quantum chromodynamics. Finally, our data extrapolated to the photon point agree with the Gerasimov–Drell–Hearn sum rule, a fundamental prediction of quantum field theory that relates the anomalous magnetic moment of the proton to its integrated spin-dependent cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

X-ray absorption spectroscopy (XAS) [extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous catalysis community to probe the structure and properties of the active site(s) for a diverse range of catalytic materials. Furthermore, the interpretation of the raw experimental data to derive an atomistic picture of the catalyst requires modeling and analysis; the EXAFS data are compared to a model, and a goodness of fit parameter is used to judge the best fit. This EXAFS modeling can often be nontrivial and time-consuming; overcoming or improving these limitations remains a central challenge for the community. Considering these limitations, this Perspective highlights how recent developments in analysis software, increased availability of reliable computational models, and application of data science tools can be used to improve the speed, accuracy, and reliability of EXAFS interpretation. In particular, we emphasize the advantages of combining theory and EXAFS as a unified technique that should be treated as a standard (when applicable) to identify catalytic sites and not two separate complementary methods. Building on the recent trends in the computational catalysis community, we also present a community-driven approach to adopt FAIR Guiding Principles for the collection, analysis, dissemination, and storage of XAS data. Written with both the experimental and theory audience in mind, we provide a unified roadmap to foster collaborations between the two communities.

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

Stringy Bubbles Solve de Sitter Troubles

Finding four-dimensional de Sitter spacetime solutions in string theory has been a vexing quest ever since the discovery of the accelerating expansion of the universe. Building on a recent analysis of bubble-nucleation in the decay of (false-vacuum) AdS backgrounds where the interfacing bubbles themselves exhibit a de Sitter geometry we show that this resonates strongly with a stringy cosmic brane construction that naturally provides for an exponential mass-hierarchy and the localization of both gravity and matter, in addition to an exponentially suppressed positive cosmological constant. Finally, we argue that these scenarios can be realized in terms of a generalization of a small resolution of a conifold singularity in the context of a (Lorentzian) Calabi–Yau 5-fold, where the isolated (Lorentzian) two complex dimensional Fano variety is a four-dimensional de Sitter spacetime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Semi‐Automated, High‐Throughput Approach for the Synthesis and Identification of Highly Photo‐Cytotoxic Iridium Complexes

Abstract The discovery of new compounds with pharmacological properties is usually a lengthy, laborious and expensive process. Thus, there is increasing interest in developing workflows that allow for the rapid synthesis and evaluation of libraries of compounds with the aim of identifying leads for further drug development. Herein, we apply combinatorial synthesis to build a library of 90 iridium(III) complexes (81 of which are new) over two synthesise‐and‐test cycles, with the aim of identifying potential agents for photodynamic therapy. We demonstrate the power of this approach by identifying highly active complexes that are well‐tolerated in the dark but display very low nM phototoxicity against cancer cells. To build a detailed structure–activity relationship for this class of compounds we have used density functional theory (DFT) calculations to determine some key electronic parameters and study correlations with the experimental data. Finally, we present an optimised semi‐automated synthesise‐and‐test protocol to obtain multiplex data within 72 hours.

Kench, Timothy↗
DOE OSTI2024

A Semi‐Automated, High‐Throughput Approach for the Synthesis and Identification of Highly Photo‐Cytotoxic Iridium Complexes

Abstract The discovery of new compounds with pharmacological properties is usually a lengthy, laborious and expensive process. Thus, there is increasing interest in developing workflows that allow for the rapid synthesis and evaluation of libraries of compounds with the aim of identifying leads for further drug development. Herein, we apply combinatorial synthesis to build a library of 90 iridium(III) complexes (81 of which are new) over two synthesise‐and‐test cycles, with the aim of identifying potential agents for photodynamic therapy. We demonstrate the power of this approach by identifying highly active complexes that are well‐tolerated in the dark but display very low nM phototoxicity against cancer cells. To build a detailed structure–activity relationship for this class of compounds we have used density functional theory (DFT) calculations to determine some key electronic parameters and study correlations with the experimental data. Finally, we present an optimised semi‐automated synthesise‐and‐test protocol to obtain multiplex data within 72 hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

An automatically curated first-principles database of ferroelectrics

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. Finally, we contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Flammability and dispersion of tritium in confined release scenarios

Ignition of a flammable tritium-air mixture is the most probable means to produce the water form (T 2 O or HTO), which is more easily absorbed by living tissue and is hence ~10,000 times more hazardous to human health when uptake occurs compared to the gaseous form (T 2 or HT; per Mishima and Steele, 2002). Tritium-air mixtures with T 2 concentrations below 4 mol% are considered sub-flammable and will not readily convert to the more hazardous water form. It is therefore desirable from a safety perspective to understand the dispersion behavior of tritium under different release conditions, especially since tritium is often stored in quantities and pressures much lower than is typical for normal hydrogen. The formation of a flammable layer at the ceiling is a scenario of particular concern because the rate of dispersion to nonflammable conditions is slowest in this configuration, which maximizes the time window over which the flammable tritium may encounter an ignition source. This report describes the processes of buoyant rise and dispersion of tritium. Accumulation of flammable concentrations of tritium next to the ceiling is a common safety concern for hydrogen, but this situation can only occur if dispersion rates are slow with respect to rates of release and rise. Theory and simulations demonstrate that buoyancy does not cause regions with flammable concentrations to form within buildings from sources that have previously been mixed to sub-flammable concentrations. A simulated series of tritium release events with their associated dispersion behavior are reported herein; these simulations apply computational fluid dynamics to rooms with three different ceiling heights and a variety of tritium release rates. Safety related quantities from these simulations are reported, including the mass and volume of tritium occurring in a flammable mixture, the presence or absence of a flammable layer at the ceiling, and the time required for dispersion to nonflammable conditions after the end of the tritium release event. These safety metrics are influenced by the magnitude and rate of the tritium release with respect to the air volume in the room and also the momentum of the plume or jet with respect to the ceiling height. Several screening criteria are recommended to assess whether a specific tritium release scenario is likely to form a flammable layer at the ceiling. The methods and results in this modeling study have applicability to explosion safety analysis for other buoyant flammable gases, including the lighter isotopes of hydrogen.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2015

Origin of Volatiles in Earth: Indigenous Versus Exogenous Sources Based on Highly Siderophile, Volatile Siderophile, and Light Volatile Elements

Origin of Earth's volatiles has traditionally been ascribed to late accretion of material after major differentiation events - chondrites, comets, ice or other exogenous sources. A competing theory is that the Earth accreted its volatiles as it was built, thus water and other building blocks were present early and during differentiation and core formation (indigenous). Here we discuss geochemical evidence from three groups of elements that suggests Earth's volatiles were acquired during accretion and did not require additional sources after differentiation.

Righter, K.↗
NASA NTRS2024

A Koopman-based residual modeling approach for the control of a soft robot arm

Soft robots are challenging to model and control due to their poorly defined kinematics and nonlinear dynamics. Recently, Koopman operator theory has been shown capable of constructing control-oriented soft robot models from data. However, building these models requires extensive data collection and they do not necessarily generalize well outside of the training observations. This paper presents a more data-efficient and generalizable approach to soft robot modeling that first identifies a physics-based Koopman model then supplements it with a data-driven residual Koopman model. The resulting combined model is linear and thus compatible with real-time model-based control techniques such as Model Predictive Control (MPC). The efficacy of the approach is demonstrated on several simulated systems and on a real soft robot arm, where it is shown to generate models that are more accurate than purely physics-based models and require less data to construct than purely data-driven models. Using a model-based controller, the soft arm is able to successfully track end effector trajectories, perform a pick-and-place task, and write on a dry-erase board, showcasing the applicability of this framework to increase the capabilities of soft robotic systems.

Daniel Bruder↗
DOE OSTI2024

A Review of the Resuspension of Radioactively Contaminated Particles by Vehicle and Pedestrian Traffic—Current Theory, Practice, Gaps, and Needs

Here, the resuspension of radioactively contaminated particles in a built environment, such as from urban surfaces like foliage, building exteriors, and roadways, is described empirically by current plume and dosimetry models used for hazard assessment and long-term risk purposes. When applying these models to radiological contamination emergencies affecting urban areas, the accuracy of the results for recent contamination deposition is impacted in two main ways. First, the data supporting the underlying resuspension equations was acquired for open, quiescent conditions with no vehicle traffic or human activities, so it is not necessarily representative of the urban environment. Second, mechanical disturbance by winds in urban canyons and during emergency operations caused by vehicle traffic and human activities are not directly considered by the equations. Accordingly, plume and dosimetry models allow the user to input certain compensating values, but the models do not necessarily supply users instructions on what values to use. This manuscript reviews the available literature to comprehensively and consistently pool data for resuspension due to mechanically induced resuspension applicable to urban contamination. Because there are few studies that directly measured radioactive resuspension due to vehicles and pedestrians, this review novelly draws on a range of other studies involving non-radioactive particles, ranging from outdoor air pollution emissions to indoor allergen transport. The results lead to tabulated, recommended values for specific conditions in the emergency phase to help users of plume and dosimetry models maintain the conservativeness needed to properly capture the potential radiation dose posed by mechanically induced resuspension. These values are of benefit to model users until better data are available. The results also suggest the types of data that may result in improved plume and dose modeling.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS2002

Maximum Likelihood Estimation of Spectra Information from Multiple Independent Astrophysics Data Sets

The Maximum Likelihood (ML) statistical theory required to estimate spectra information from an arbitrary number of astrophysics data sets produced by vastly different science instruments is developed in this paper. This theory and its successful implementation will facilitate the interpretation of spectral information from multiple astrophysics missions and thereby permit the derivation of superior spectral information based on the combination of data sets. The procedure is of significant value to both existing data sets and those to be produced by future astrophysics missions consisting of two or more detectors by allowing instrument developers to optimize each detector's design parameters through simulation studies in order to design and build complementary detectors that will maximize the precision with which the science objectives may be obtained. The benefits of this ML theory and its application is measured in terms of the reduction of the statistical errors (standard deviations) of the spectra information using the multiple data sets in concert as compared to the statistical errors of the spectra information when the data sets are considered separately, as well as any biases resulting from poor statistics in one or more of the individual data sets that might be reduced when the data sets are combined.

Howell, Leonard W., Jr.↗
DOE OSTI2023

Theory of glide symmetry protected helical edge states in a WTe 2 monolayer

Helical edge states in quantum spin Hall (QSH) materials are central building blocks of topological matter design and engineering. Despite their principal topological protection against elastic backscattering, the level of operational stability depends on manifold parameters such as the band gap of the given semiconductor system in the “inverted” regime, temperature, disorder, and crystal orientation. Here, we theoretically investigate electronic and transport properties of QSH edge states in large gap 1-T' WTe 2 monolayers. We explore the impact of edge termination, disorder, temperature, and interactions on experimentally addressable edge state observables, such as local density of states and conductance. We show that conductance quantization can remain surprisingly robust even for heavily disordered samples because of an anomalously small edge state decay length and additional protection related to the large direct gap allowed by glide symmetry. From the simulation of temperature-dependent resistance, we find that moderate disorder enhances the stability of conductance by localizing bulk states. We evaluate the edge state velocity and Luttinger liquid parameter as functions of the chemical potential, finding prospects for physics beyond linear helical Luttinger liquids in samples with ultraclean and well-defined edges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Thermally induced structural evolution and nanoscale interfacial dynamics in Bi-Sb-Te layered nanostructures

Layered chalcogenides, including Bi-Sb-Te ternary alloys and heterostructures, are renowned as thermoelectric and topological insulators and have recently been highlighted as plasmonic building blocks beyond noble metals. Here, we conduct joint in situ transmission electron microscopy and density functional theory calculations to investigate the temperature-dependent nanoscale dynamics and interfacial properties, identifying the role of native defects and edge configurations in the anisotropic sublimation of Bi 2 Te 3 -Sb 2 Te 3 heterostructures and Sb 2-x Bi x Te 3 alloys. We report structural dynamics, including edge evolution, layer-by-layer sublimation, and the formation and coalescence of thermally induced polygonal nanopores. These nanopores are initiated by preferential dissociation of tellurium, reducing thermal stability in heterostructures. Triangular and quasi-hexagonal configurations dominate nanopore structures in heterostructures. Our calculations reveal antisite defects (Te Sb and Te Bi ) as key players in defect-assisted sublimation. These findings enhance our understanding of nanoscale dynamics and assist in designing tunable low-dimensional chalcogenides.

Bi2Te3-Sb2Te3 heterostructure↗
NASA NTRS1972

The pseudonoise test set: Communication system's performance evaluation based upon RMS error testing

A pseudonoise (PN) test set was built to provide a relatively easy means of accurately determining the end-to-end rms error introduced by a communication system when subjected to wideband data. It utilizes a filtered pseudorandom sequence generator as a wideband data source, providing a convenient means for digitally delaying the input reference signal for comparison with the distorted test communication system output. In addition to providing a means to measure the end-to-end rms error and the average delay of a communication system, the PN test set also provides a means to determine the tested system's impulse response and correlation function. The theory of PN testing is discussed in detail along with the most difficult aspects of implementation, the building of matched filter pairs. Both analytical and empirical results are reported which support the contentions that this is an accurate and practical way to acquire figures of merit for complete communication systems.

Wallace, G. R.↗
NASA NTRS1991

A study of physical mechanisms for filament eruption and coronal mass ejection via numerical simulation

It is well-known from both observation and theory that photospheric shear motion has played a key role in physical processes of the energy build-up and release for the solar flare. In order to further our understanding of the occurrence of solar flares it is necessary to investigate the triggering mechanism. One popular scenario for the onset of eruptive solar flares is that in response to photospheric shear motions the magnetic field evolves slowly through a series of magnetohydrodynamic-equilibria until a threshold is reached where magnetohydrodynamic (MHD) non-equilibrium sets in. Thus, a magnetic eruption occurs, causing the solar flare. To substantiate this claim we have employed our newly developed three-dimensional time-dependent MHD code with gravity to simulate the evolution of the coronal field. We use plasma beta = 0.1 to closely approximate the condition in the actual corona. Some preliminary results are presented.

Wu, S. T.↗