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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Functional materials and devices by self-assembly

The field of self-assembly has moved far beyond early work, where the focus was primarily the resultant beautiful two- and three-dimensional structures, to a focus on forming materials and devices with important properties either otherwise not available, or only available at great cost. Over the last few years, materials with unprecedented electronic, photonic, energy-storage, and chemical separation functionalities were created with self-assembly, while at the same time, the ability to form even more complex structures in two and three dimensions has only continued to advance. Self-assembly crosscuts all areas of materials. Functional structures have now been realized in polymer, ceramic, metallic, and semiconducting systems, as well as composites containing multiple classes of materials. Finally, as the field of self-assembly continues to advance, the number of highly functional systems will only continue to grow and make increasingly greater impacts in both the consumer and industrial space.

Materials for Devices↗
NASA NTRS1987

Structural frequency functions for an impulsive, distributed forcing function

The response of a penetrator structure to a spatially distributed mechanical impulse with a magnitude approaching field test force levels (1-2 Mlb) were measured. The frequency response function calculated from the response to this unique forcing function is compared to frequency response functions calculated from response to point forces of about 2000 pounds. The results show that the strain gages installed on the penetrator case respond similiarly to a point, axial force and to a spatially distributed, axial force. This result suggests that the distributed axial force generated in a penetration event may be reconstructed as a point axial force when the penetrator behaves in linear manner.

Bateman, Vesta I.↗
NASA NTRS1990

Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions

The Generalized Newton Variational Principle for 3D quantum mechanical reactive scattering is briefly reviewed. Then three techniques are described which improve the efficiency of the computations. First, the fact that the Hamiltonian is Hermitian is used to reduce the number of integrals computed, and then the properties of localized basis functions are exploited in order to eliminate redundant work in the integral evaluation. A new type of localized basis function with desirable properties is suggested. It is shown how partitioned matrices can be used with localized basis functions to reduce the amount of work required to handle the complex boundary conditions. The new techniques do not introduce any approximations into the calculations, so they may be used to obtain converged solutions of the Schroedinger equation.

Schwenke, David W.↗
NASA NTRS1993

Calculation of the nucleon structure function from the nucleon wave function

Harmonic oscillator wave functions have played an historically important role in our understanding of the structure of the nucleon, most notably by providing insight into the mass spectra of the low-lying states. High energy scattering experiments are known to give us a picture of the nucleon wave function at high-momentum transfer and in a frame in which the nucleon is traveling fast. A simple model that crosses the twin bridges of momentum scale and Lorentz frame that separate the pictures of the nucleon wave function provided by the deep inelastic scattering data and by the oscillator model is presented.

Hussar, Paul E.↗
NASA NTRS1992

Forcing function effects on unsteady aerodynamic gust response. I - Forcing functions

The paper investigates the fundamental gust modeling assumption on the basis of a series of experiments performed in the Purdue Annular Cascade Research Facility. The measured unsteady flow fields are compared to linear-theory gust requirements. The perforated plate forcing functions closely resemble linear-theory forcing functions, with the static pressure fluctuations small and the periodic velocity vectors parallel to the downstream mean-relative flow angle over the entire periodic cycle. The airfoil forcing functions exhibit characteristics far from linear-theory gusts, with the alignment of the velocity vectors and the static pressure fluctuation amplitudes dependent on the rotor-loading condition, rotor solidity, and the inlet mean-relative flow angle. It is shown that airfoil wakes, both compressor and turbine, cannot be modeled with the boundary conditions of current state-of-the-art linear unsteady aerodynamic theory.

Henderson, Gregory H.↗
NASA NTRS2011

Functional Task Test: 2. Spaceflight-Induced Cardiovascular Change and Recovery During NASA's Functional Task Test

The overall objective of the functional task test (FTT) is to correlate spaceflight-induced physiological adaptations with changes in performance of high priority exploration mission-critical tasks. This presentation will focus on the recovery from fall/stand test (RFST), which measures the cardiovascular response to the transition from the prone posture (simulated fall) to standing in normal gravity, as well as heart rate (HR) during 11 functional tasks. As such, this test describes some aspects of spaceflight-induced cardiovascular deconditioning and the course of recovery in Space Shuttle and International Space Station (ISS) astronauts. The sensorimotor and neuromuscular components of the FTT are described in two separate abstracts: Functional Task Test 1 and 3.

Phillips, Tiffany↗
DOE OSTI2017

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Validation and uncertainty quantification of detector response functions for a $1"×2"$ NaI collimated detector intended for inverse radioisotope source mapping applications

Detector response functions (DRFs) are often used for inverse analysis. We compute the DRF of a sodium iodide (NaI) nuclear material holdup field detector using the code named g03 developed by the Center for Engineering Applications of Radioisotopes (CEAR) at NC State University. Three measurement campaigns were performed in order to validate the DRF’s constructed by g03: on-axis detection of calibration sources, off-axis measurements of a highly enriched uranium (HEU) disk, and on-axis measurements of the HEU disk with steel plates inserted between the source and the detector to provide attenuation. Furthermore, this work quantifies the uncertainty of the Monte Carlo simulations used in and with g03, as well as the uncertainties associated with each semi-empirical model employed in the full DRF representation. Overall, for the calibration source measurements, the response computed by the DRF for the prediction of the full-energy peak region of responses was good, i.e. within two standard deviations of the experimental response. In contrast, the DRF tended to overestimate the Compton continuum by about 45–65% due to inadequate tuning of the electron range multiplier fit variable that empirically represents physics associated with electron transport that is not modeled explicitly in g03. For the HEU disk measurements, computed DRF responses tended to significantly underestimate (more than 20%) the secondary full-energy peaks (any peak of lower energy than the highest-energy peak computed) due to scattering in the detector collimator and aluminum can, which is not included in the g03 model. We ran a sufficiently large number of histories to ensure for all of the Monte Carlo simulations that the statistical uncertainties were lower than their experimental counterpart’s Poisson uncertainties. The uncertainties associated with least-squares fits to the experimental data tended to have parameter relative standard deviations lower than the peak channel relative standard deviation in most cases and good reduced chi-square values. The highest sources of uncertainty were identified as the energy calibration polynomial factor (due to limited source availability and NaI resolution) and the Ba-133 peak fit (only a very weak source was available), which were 20% and 10%, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions

The prediction of X-ray absorption spectra (XAS) of transition metal complexes has important and broad application areas in chemistry and biology. In this letter, we have investigated the predictive ability of multiconfiguration pair-density functional theory (MC-PDFT) for X-ray absorption spectra by calculating the metal K pre-edge features of aquated 3d transition metal ions in common oxidation states. MC-PDFT results were compared with experimentally measured spectra as well as analyzed against results from restricted active-space second-order perturbation theory (RASPT2) and time-dependent density functional theory (TDDFT). As expected, TDDFT performs well for excited states that can be accurately represented by singly excited configurations but fails for excited states where higher order excitations become important. On the other hand, both RASPT2 and MC-PDFT provide quantitatively accurate results for all excited states irrespective of their character. While core-level spectroscopy with RASPT2 is accurate, it is computationally expensive. Finally, our results show that MC-PDFT performs equally well with significantly lower computational cost and is an encouraging alternate approach for X-ray spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate predictions of catalytic behavior or mechanistic pathways. Here, we use grand canonical density functional theory (GC-DFT) to model electrochemical CO2 reduction (CO2R) over metal- and nitrogen-doped graphene catalysts (MNCs) and explicitly include the effects of the applied potential. We used GC-DFT to compute the CO2 to CO reaction intermediate energies at -0.3, -0.7, and -1.2 VSHE catalyzed by MNCs each doped with 1 of the 10 3d block metals coordinated by four pyridinic nitrogen atoms. Our results predict that Sc-, Ti-, Co-, Cu-, and Zn-N4Cs effectively catalyze CO2R at moderate to large reducing potentials (-0.7 to -1.2 VSHE). ZnN4C is a particularly promising electrocatalyst for CO2R to CO both at low and moderate applied potentials based on our thermodynamic analysis. Our findings also explain the observed pH independence of CO production over FeN4C and predict that the rate-determining step of CO2R over FeN4C is not *CO2- formation but rather *CO desorption. Additionally, the GC-DFT-computed density of states analysis illustrates how the electronic states of MNCs and adsorbates change non-uniformly with applied potential, resulting in a significantly increased *CO2- stability relative to other intermediates and demonstrating that the formation of the adsorbed *CO2- anion is critical to CO2R activation. This work demonstrates how GC-DFT paves the way for physically realistic and accurate theoretical simulations of reacting electrochemical systems.

CO2 reduction↗
DOE OSTI2015

Measurement of runaway electron energy distribution function during high-Z gas injection into runaway electron plateaus in DIII-D

The evolution of the runaway electron (RE) energy distribution function f{sub ε} during massive gas injection into centered post-disruption runaway electron plateaus has been reconstructed. Overall, f{sub ε} is found to be much more skewed toward low energy than predicted by avalanche theory. The reconstructions also indicate that the RE pitch angle θ is not uniform, but tends to be large at low energies and small θ ∼ 0.1–0.2 at high energies. Overall power loss from the RE plateau appears to be dominated by collisions with background free and bound electrons, leading to line radiation. However, the drag on the plasma current appears to be dominated by collisions with impurity ions in most cases. Synchrotron emission appears not to be significant for overall RE energy dissipation but may be important for limiting the peak RE energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique

The particle size of supported catalysts is a key characteristic for determining structure–property relationships. It is a challenge to obtain this information accurately and in situ using crystallographic methods owing to the small size of such particles (<5 nm) and the fact that they are supported. In this work, the pair distribution function (PDF) technique was used to obtain the particle size distribution of supported Pt catalysts as they grow under typical synthesis conditions. The PDF of Pt nanoparticles grown on zeolite X was isolated and refined using two models: a monodisperse spherical model (single particle size) and a lognormal size distribution. The results were compared and validated using scanning transmission electron microscopy (STEM) results. Both models describe the same trends in average particle size with temperature, but the results of the number-weighted lognormal size distributions can also accurately describe the mean size and the width of the size distributions obtained from STEM. Since the PDF yields crystallite sizes, these results suggest that the grown Pt nanoparticles are monocrystalline. This work shows that refinement of the PDF of small supported monocrystalline nanoparticles can yield accurate mean particle sizes and distributions.

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

Efficient Mercury Capture Using Functionalized Porous Organic Polymer

The primary challenge in materials design and synthesis is achieving the balance between performance and economy for real-world application. Here, this issue is addressed by creating a thiol functionalized porous organic polymer (POP) using simple free radical polymerization techniques to prepare a cost-effective material with a high density of chelating sites designed for mercury capture and therefore environmental remediation. The resulting POP is able to remove aqueous and airborne mercury with uptake capacities of 1216 and 630 mg g -1 , respectively. The material demonstrates rapid kinetics, capable of dropping the mercury concentration from 5 ppm to 1 ppb, lower than the US Environmental Protection Agency's drinking water limit (2 ppb), within 10 min. Furthermore, the material has the added benefits of recyclability, stability in a broad pH range, and selectivity for toxic metals. These results are attributed to the material's physical properties, which include hierarchical porosity, a high density of chelating sites, and the material's robustness, which improve the thiol availability to bind with mercury as determined by X-ray photoelectron spectroscopy and X-ray absorption fine structure studies. Finally, the work provides promising results for POPs as an economical material for multiple environmental remediation applications.

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

A Flexible and Generic Functional Mock-up Unit Based Threat Injection Framework for Grid-interactive Efficient Buildings: A Case Study in Modelica

Grid-interactive efficient buildings (GEBs) have been considered as an important asset to support the power grid reliability by utilizing the demand flexibility offered by GEBs. GEBs are enabled by advances in sensors and controls, and the communication between building equipment, whole buildings, and the grid. The integration of different building technologies and network-based communication system makes GEBs vulnerable to passive threats such as equipment failure and active threats such as cyber-attacks. Modeling and simulation is an effective way to evaluate the impact of threats on the system performance. This paper proposes a generic and flexible threat injection framework for commonly-used building energy simulators such as EnergyPlus and Modelica to support threat modeling and evaluation. This framework leverages functional mock-up unit (FMU) to develop a general modeling interface for threat injection and simulation. A numerical case study using Modelica as a building energy simulator is conducted to demonstrate the capability of the framework for supporting single/multiple-order threat modeling and simulation of a GEB. Four threats and their combinations are injected on a Modelica-based threat-free building energy and control system, including operating supply fan at its full speed, remotely cycling the chiller on and off, blocking the chiller from receiving the chilled water supply temperature setpoints, and hijacking the global zone air temperature setpoint. Simulation results show that the cyber-attack that leads to short-term signal blocking has small effects on the system operation due to the "self-healing" feature of the heating, ventilation, and air-conditioning (HVAC) interactive control system. The threat that takes control of resetting the global zone air temperature setpoints has the most adverse impact on the system energy use, peak power demand, thermal comfort and the provision of demand flexibility. The combination of four threats have aggregative effects on the system but the effects are less than the additive effects of the individual threat.

Fu, Yanyang↗