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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
DOE OSTI2023

Development of molecular cluster models to probe pyrite surface reactivity

Abstract The recent discovery that anaerobic methanogens can reductively dissolve pyrite and utilize dissolution products as a source of iron and sulfur to meet their biosynthetic demands for these elements prompted the development of atomic‐scale nanoparticle models, as maquettes of reactive surface sites, for describing the fundamental redox steps that take place at the mineral surface during reduction. The given report describes our computational approach for modeling n (FeS 2 ) nanoparticles originated from mineral bulk structure. These maquettes contain a comprehensive set of coordinatively unsaturated Fe (II) sites that are connected via a range of persulfide (S 2 2− ) ligation. In addition to the specific maquettes with n = 8, 18, and 32 FeS 2 units, we established guidelines for obtaining low‐energy structures by considering the pattern of ionic, covalent, and magnetic interactions among the metal and ligand sites. The developed models serve as computational nano‐reactors that can be used to describe the reductive dissolution mechanism of pyrite to better understand the reactive sites on the mineral, where microbial extracellular electron‐transfer reactions can occur.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li + transport and blocks electrons in order to prevent further electrolyte decomposition and ensure continued electrochemical reactions. The formation and growth mechanism of the nanometer thick SEI films are yet to be completely understood owing to their complex structure and lack of reliable in situ experimental techniques. Significant advances in computational methods have made it possible to predictively model the fundamentals of SEI. This review aims to give an overview of state-of-the-art modeling progress in the investigation of SEI films on the anodes, ranging from electronic structure calculations to mesoscale modeling, covering the thermodynamics and kinetics of electrolyte reduction reactions, SEI formation, modification through electrolyte design, correlation of SEI properties with battery performance, and the artificial SEI design. Multi-scale simulations have been summarized and compared with each other as well as with experiments. Computational details of the fundamental properties of SEI, such as electron tunneling, Li-ion transport, chemical/mechanical stability of the bulk SEI and electrode/(SEI/) electrolyte interfaces have been discussed. This review shows the potential of computational approaches in the deconvolution of SEI properties and design of artificial SEI. We believe that computational modeling can be integrated with experiments to complement each other and lead to a better understanding of the complex SEI for the development of a highly efficient battery in the future.

25 ENERGY STORAGE↗
NASA NTRS1973

Pressure loads and aerodynamic force information for the -89A space shuttle orbiter configuration, volume 2

Experimental aerodynamic investigations were conducted in a low speed wind tunnel on an 0.0405 scale representation of the 89A light weight Space Shuttle Orbiter to obtain pressure loads data in the presence of the ground for orbiter structural strength analysis. The model and the facility are described, and data reduction is outlined. Tables are included for data set/run number collation, data set/component collation, model component description, and pressure tap locations by series number. Tabulated force and pressure source data are presented.

Mennell, R. C.↗
NASA NTRS1986

Spacecraft load, design and test philosophies

The development of spacecraft loads, design and test philosophies at the Jet Propulsion Laboratory (JPL) during the past 25 years is presented. Examples from the JPL's Viking, Voyager and Galileo spacecraft are used to explain the changes in philosophy necessary to meet the program requirements with a reduction in cost and schedule. Approaches to validate mathematical models of large structures which can't be ground tested as an overall system because of size and/or adverse effects of terrestrial conditions such as gravity are presented.

Wada, B. K.↗
NASA NTRS1987

Nonlinear transient analysis of joint dominated structures

A residual force technique is presented that can perform the transient analyses of large, flexible, and joint dominated structures. The technique permits substantial size reduction in the number of degrees of freedom describing the nonlinear structural models and can account for such nonlinear joint phenomena as free-play and hysteresis. In general, joints can have arbitrary force-state map representations but these are used in the form of residual force maps. One essential feature of the technique is to replace the arbitrary force-state maps describing the nonlinear joints with residual force maps describing the truss links. The main advantage of this replacement is that the incrementally small relative displacements and velocities across a joint are not monitored directly thereby avoiding numerical difficulties. Instead, very small and 'soft' residual forces are defined giving a numerically attractive form for the equations of motion and thereby permitting numerically stable integration algorithms. The technique was successfully applied to the transient analyses of a large 58 bay, 60 meter truss having nonlinear joints. A method to perform link testing is also presented.

Chapman, J. M.↗
NASA NTRS1988

Modal cost analysis for simple continua

The most popular finite element codes are based upon appealing theories of convergence of modal frequencies. For example, the popularity of cubic elements for beam-like structures is due to the rapid convergence of modal frequencies and stiffness properties. However, for those problems in which the primary consideration is the accuracy of response of the structure at specified locations, it is more important to obtain accuracy in the modal costs than in the modal frequencies. The modal cost represents the contribution of a mode in the norm of the response vector. This paper provides a complete modal cost analysis for simple continua such as beam-like structures. Upper bounds are developed for mode truncation errors in the model reduction process and modal cost analysis dictates which modes to retain in order to reduce the model for control design purposes.

Hu, A.↗
DOE OSTI2014

Multiresolution edge detection using enhanced fuzzy c-means clustering for ultrasound image speckle reduction

Purpose: Speckle suppression in ultrasound (US) images of various anatomic structures via a novel speckle noise reduction algorithm. Methods: The proposed algorithm employs an enhanced fuzzy c-means (EFCM) clustering and multiresolution wavelet analysis to distinguish edges from speckle noise in US images. The edge detection procedure involves a coarse-to-fine strategy with spatial and interscale constraints so as to classify wavelet local maxima distribution at different frequency bands. As an outcome, an edge map across scales is derived whereas the wavelet coefficients that correspond to speckle are suppressed in the inverse wavelet transform acquiring the denoised US image. Results: A total of 34 thyroid, liver, and breast US examinations were performed on a Logiq 9 US system. Each of these images was subjected to the proposed EFCM algorithm and, for comparison, to commercial speckle reduction imaging (SRI) software and another well-known denoising approach, Pizurica's method. The quantification of the speckle suppression performance in the selected set of US images was carried out via Speckle Suppression Index (SSI) with results of 0.61, 0.71, and 0.73 for EFCM, SRI, and Pizurica's methods, respectively. Peak signal-to-noise ratios of 35.12, 33.95, and 29.78 and edge preservation indices of 0.94, 0.93, and 0.86 were found for the EFCM, SIR, and Pizurica's method, respectively, demonstrating that the proposed method achieves superior speckle reduction performance and edge preservation properties. Based on two independent radiologists’ qualitative evaluation the proposed method significantly improved image characteristics over standard baseline B mode images, and those processed with the Pizurica's method. Furthermore, it yielded results similar to those for SRI for breast and thyroid images significantly better results than SRI for liver imaging, thus improving diagnostic accuracy in both superficial and in-depth structures. Conclusions: A new wavelet-based EFCM clustering model was introduced toward noise reduction and detail preservation. The proposed method improves the overall US image quality, which in turn could affect the decision-making on whether additional imaging and/or intervention is needed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Theory of the electronic structure of dilute bismide and bismide-nitride alloys of GaAs: Tight-binding and k.p models

The addition of dilute concentrations of bismuth (Bi) into GaAs to form GaBi{sub x}As{sub 1−x} alloys results in a large reduction of the band gap energy (E{sub g}) accompanied by a significant increase of the spin-orbit-splitting energy (Δ{sub SO}), leading to an E{sub g} < Δ{sub SO} regime for x ∼ 10% which is technologically relevant for the design of highly efficient photonic devices. The quaternary alloy GaBi{sub x}N{sub y}As{sub 1−x−y} offers further flexibility for band gap tuning, because both nitrogen and bismuth can independently induce band gap reduction. This work reports sp{sup 3}s* tight binding and 14-band k⋅p models for the study of the electronic structure of GaBi{sub x}As{sub 1−x} and GaBi{sub x}N{sub y}As{sub 1−x−y} alloys. Our results are in good agreement with the available experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Model Order Reduction Algorithm for Estimating the Absorption Spectrum

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the quantum propagator’s eigenspectrum for medium-to-large sized systems, traditional approaches based on the partial diagonalization of the propagator often encounter oscillatory and stagnating convergence. Electronic structure methods which solve the molecular response problem through the solution of spectrally shifted linear systems, such as the complex polarization propagator, offer an alternative approach which is agnostic to the underlying spectral density or domain location. This generality comes at a seemingly high computational cost associated with solving a large linear system for each spectral shift in some discretization of the spectral domain of interest. In this work, we present a novel, adaptive solution to this high computational overhead based on model order reduction techniques via interpolation. Model order reduction reduces the computational complexity of mathematical models and is ubiquitous in the simulation of dynamical systems and control theory. The efficiency and effectiveness of the proposed algorithm in the ab initio prediction of X-ray absorption spectra is demonstrated using a test set of challenging water clusters which are spectrally dense in the neighborhood of the oxygen K-edge. On the basis of a single, user defined tolerance we automatically determine the order of the reduced models and approximate the absorption spectrum up to the given tolerance. We also illustrate that, for the systems studied, the automatically determined model order increases logarithmically with the problem dimension, compared to a linear increase of the number of eigenvalues within the energy window. Furthermore, we observed that the computational cost of the proposed algorithm only scales quadratically with respect to the problem dimension.

IDREAM, K-Edge, theoretical, computational, electr↗
DOE OSTI2025

The SRG/eROSITA All-Sky Survey: Constraints on the structure growth from cluster number counts

Recent advancements in methods used in wide-area surveys have demonstrated the reliability of the number density of galaxy clusters as a viable tool for precision cosmology. Beyond testing the current cosmological paradigm, cluster number counts can also be used to investigate the discrepancies currently affecting cosmological measurements. In particular, cosmological studies based on cosmic shear and other large-scale structure probes routinely find a value for the amplitude of the fluctuations in the universe S​ 8 = σ 8 (Ω m /0.3) 0.5 smaller than the one inferred from the primary cosmic microwave background. In this work, we investigate this tension by measuring structure evolution across cosmic time as probed by the number counts of massive halos with the first SRG/eROSITA All-Sky Survey cluster catalog in the western Galactic hemisphere, complemented with the overlapping Dark Energy Survey Year-3, Kilo-Degree Survey, and Hyper Suprime-Cam data for weak lensing mass calibration, by implementing two different parameterizations and a model-agnostic method. In the first model, we measured the cosmic linear growth index as γ = 1.19 ± 0.21, which is in tension with the standard value of γ = 0.55 but in good statistical agreement with other large-scale structure probes. The second model is a phenomenological scenario in which we rescale the linear matter power spectrum at low redshift to investigate a potential reduction of structure formation, and it provided similar results. Finally, in a third strategy, we considered a standard ΛCDM cosmology, but we separated the cluster catalog into five redshift bins, measuring the cosmological parameters in each and inferring the evolution of the structure formation, finding hints of a reduction. Interestingly, the S ​8 value inferred from the number counts of the cluster eRASS1 when we add a degree of freedom to the matter power spectrum recovers the value inferred by cosmic shear studies. The observed reduction in the growth rate or systematic uncertainties associated with various measurements may account for the discrepancy in the S 8 ​ values suggested between cosmic shear probes and eROSITA cluster number counts and Planck CMB measurements.

cosmological parameters↗
DOE OSTI2015

Reducing Communication Costs for Sparse Matrix Multiplication within Algebraic Multigrid

We consider the sequence of sparse matrix-matrix multiplications performed during the setup phase of algebraic multigrid. In particular, we show that the most commonly used parallel algorithm is often not the most communication-efficient one for all of the matrix-matrix multiplications involved. By using an alternative algorithm, we show that the communication costs are reduced (in theory and practice), and we demonstrate the performance benefit for both model (structured) and more realistic unstructured problems on large-scale distributed-memory parallel systems. Our theoretical analysis shows that we can reduce communication by a factor of up to 5.4 for a model problem, and we observe in our empirical evaluation communication reductions of factors up to 4.7 for structured problems and 3.7 for unstructured problems. These reductions in communication translate to run-time speedups of up to factors of 2.3 and 2.5, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A designed heme-[4Fe-4S] metalloenzyme catalyzes sulfite reduction like the native enzyme

Multielectron redox reactions often require multicofactor metalloenzymes to facilitate coupled electron and proton movement, but it is challenging to design artificial enzymes to catalyze these important reactions, owing to their structural and functional complexity. Here, we report a designed heteronuclear heme-[4Fe-4S] cofactor in cytochrome c peroxidase as a structural and functional model of the enzyme sulfite reductase. The initial model exhibits spectroscopic and ligand-binding properties of the native enzyme, and sulfite reduction activity was improved—through rational tuning of the secondary sphere interactions around the [4Fe-4S] and the substrate-binding sites—to be close to that of the native enzyme. By offering insight into the requirements for a demanding six-electron, seven-proton reaction that has so far eluded synthetic catalysts, this study provides strategies for designing highly functional multicofactor artificial enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evidence for Copper Dimers in Low-Loaded CuO x /SiO 2 Catalysts for Cyclohexane Oxidative Dehydrogenation

Copper oxide catalysts supported on KIT-6 silica were evaluated for cyclohexane oxidative dehydrogenation (ODH) to determine the effects of copper oxide domain size on ODH activity and selectivity. The catalysts were prepared by incipient wetness impregnation of KIT-6 at copper surface densities spanning 0.01–0.7 Cu/nm 2 with carefully controlled drying and calcination conditions to systematically vary the average local copper oxide domain size. A distinct copper oxide active site exhibiting an order of magnitude higher activity than large copper oxide domains was identified by model cyclohexane ODH studies coupled with in situ X-ray absorption and UV–visible spectroscopies during reduction in H 2 . The structure of this site is experimentally identified by a combination of extended X-ray absorption fine structure analysis, resonant Raman studies, and modeling by density functional theory. All constraints imposed by these techniques indicate the active site is a mono(μ-oxo)dicopper(II) structure with copper sited in 4-member rings formed by copper insertion into highly strained 3-member siloxane ring defects which form on dehydrated silica. Given the ubiquity of copper oxide sites in selective oxidation catalysis, the understanding of such structures may prove relevant for other oxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Effects of convection electric field on the distribution of ring current type protons

The topology of the boundaries of penetration (or, inversely, the boundaries of the forbidden regions) of 90-deg pitch-angle equatorial protons with energies less than 100 keV are explored for an equatorial convection E-field which is directed in general from dawn to dusk. Due to the dependence of drift path on energy (or magnetic moment), complex structural features are expected in the proton energy spectra detected by satellites since the penetration distance of a proton is not a monotonically increasing or decreasing function of energy. During a storm when the convection E is enhanced, model calculations predict elongations of the forbidden regions analogous to tail extensions of the plasmasphere. Following a reduction in the convection field, spiral-structured forbidden regions can occur. Structural features inherent to large-scale convection field changes may be seen in the nose-like proton spectrograms observed near dusk by instrumentation on Explorer 45. These nose events are modelled by using an electric field model developed originally by Volland (1973). The strength of the field is related to the Kp index through night-time equatorial plasmapause measurements.

Grebowsky, J. M.↗
NASA NTRS1994

Software for continuum modeling of controls-structures interactions

It is clear that computer software is needed to assist in the generation of the equations of motion for complex, flexible spacecraft. Daniel Poelaert of ESTEC has developed the software DISTEL with which he has modeled the structural dynamics for different satellites. He is interested in expanding the capabilities of DISTEL to include structural damping and control systems. Unfortunately, the software has not been released. The author has developed similar software, PDEMOD, which has been used to model the Spacecraft control Laboratory Experiment (SCOLE), the Solar Array Flight Experiment (SAFE), the Mini-MAST truss, and the LACE satellite. PDEMOD has been used also for optimal parameter estimation and integrated control-structures design. PDEMOD is also being extended to include structural damping and control systems which are imbedded into the same equations for the structural dynamics. This paper will address the formulation of the equations for the structural dynamics of spacecraft structures which are constructed of a 3-dimensional arrangement of rigid bodies and flexible beam elements. Control system dynamics are imbedded into the same equations so that model order reduction approximations are not necessary. The input data consists of the physical data of the elements and the topological information describing how the elements are connected. PDEMOD accomplishes the following: (1) automatically assembles the equations of motion for the entire structural model; (2) calculates the modal frequencies; (3) calculates the mode shapes; (4) generates perspective views of the mode shapes; and (5) forms selected transfer functions. The software PDEMOD continues to be developed to provide additional features to assist in analyzing and synthesizing control and structural systems for flexible spacecraft.

Taylor, Lawrence W., Jr.↗
NASA NTRS1973

A simplified modal plotting technique for the representation of complex structural models

A plotting method has been developed that has proven to be useful in rapidly defining the mode shapes of a complex spacecraft. The reduction of the complex model to a simple stick plot is accomplished by augmenting the existing NASTRAN plot package with constrained plot elements. Both the existing NASTRAN modal plot package and the stick plots of a representative mode are presented for comparison. The NASTRAN plot package provides the capability of generating modal deformations (mode shapes) resulting from real eigenvalue analysis. These modal deformations of the structural model may be displayed in the deformed shape either alone or superimposed on the undeformed shape. Another available method of displaying the modal deformations is by means of displacement vectors at the grid points

Hanlein, S. L.↗
DOE OSTI2013

New Structural-Dynamics Module for Offshore Multimember Substructures within the Wind Turbine Computer-Aided Engineering Tool FAST: Preprint

FAST, developed by the National Renewable Energy Laboratory (NREL), is a computer-aided engineering (CAE) tool for aero-hydro-servo-elastic analysis of land-based and offshore wind turbines. This paper discusses recent upgrades made to FAST to enable loads simulations of offshore wind turbines with fixed-bottom, multimember support structures (e.g., jackets and tripods, which are commonly used in transitional-depth waters). The main theory and strategies for the implementation of the multimember substructure dynamics module (SubDyn) within the new FAST modularization framework are introduced. SubDyn relies on two main engineering schematizations: 1) a linear frame finite-element beam (LFEB) model and 2) a dynamics system reduction via Craig-Bampton's method. A jacket support structure and an offshore system consisting of a turbine atop a jacket substructure were simulated to test the SubDyn module and to preliminarily assess results against results from a commercial finite-element code.

17 WIND ENERGY↗