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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Design and investigations of the superconducting magnet system for the multipurpose superconducting electron cyclotron resonance ion source

The production of intense beams of heavy ions with electron cyclotron resonance ion sources (ECRIS) is an important request at many accelerators. According to the ECR condition and considering semi-empirical scaling laws, it is essential to increase the microwave frequency together with the magnetic flux density of the ECRIS magnet system. A useful frequency of 28 GHz, therefore, requires magnetic flux densities above 2.2 T implying the use of superconducting magnets. A cooperation of European institutions initiated a project to build a multipurpose superconducting ECRIS (MS-ECRIS) in order to achieve an increase of the performances in the order of a factor of ten. After a first design of the superconducting magnet system for the MS-ECRIS, the respective cold testing of the built magnet system reveals a lack of mechanical performance due to the strong interaction of the magnetic field of the three solenoids with the sextupole field and the magnetization of the magnetic iron collar. Comprehensive structural analysis, magnetic field calculations, and calculations of the force pattern confirm thereafter these strong interactions, especially of the iron collar with the solenoidal fields. The investigations on the structural analysis as well as suggestions for a possible mechanical design solution are given.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Design and Analysis for a Floating Oscillating Surge Wave Energy Converter: Preprint

This paper presents a recent study on the design and analysis of an oscillating surge wave energy converter. A successful wave energy conversion design requires the balance between the design performance and cost. The cost of energy is often used as the metric to judge the design of the wave energy conversion system. It is often determined based on the device power performance, the cost for manufacturing, deployment, operation and maintenance, as well as the effort to ensure the environmental compliance. The objective of this study is to demonstrate the importance of a cost driven design strategy and how it can affect a WEC design. Three oscillating surge wave energy converter (OSWEC) designs were used as the example. The power generation performance of the design was modeled using a time-domain numerical simulation tool, and the mass properties of the design were determined based on a simple structure analysis. The results of those power performance simulations, the structure analysis and a simple economic assessment were then used to determine the cost-efficiency of selected OSWEC designs. Finally, a discussion on the environmental barrier, integrated design strategy and the key areas that need further investigation is also presented.

17 WIND ENERGY↗
DOE OSTI2016

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

First-principles calculations of electrical conductivity (σ{sub o}) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta{sub 2}O{sub 5}, where each structure contains a neutral O monovacancy (V{sub O}{sup 0}). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V{sub O}{sup 0} location. Bader charge decomposition using a commonality analysis approach based on the σ{sub o} distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork have a profound influence on σ{sub o}. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ{sub o} in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V{sub O}{sup 0} interaction with the a-Ta{sub 2}O{sub 5} network; conversely, delocalization of V{sub O}{sup 0} corresponds to metallic character and high σ{sub o}. The random network of a-Ta{sub 2}O{sub 5} provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ{sub o}; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Unveiling and Mapping Polymorphs in Fluorite Y2TiO5 Using 4D-STEM and Unsupervised Machine Learning

Y2TiO5 belongs to the Ln2TiO5 (Ln = lanthanide or Y) family of ceramic materials and exhibits a range of desirable material properties such as radiation tolerance, frustrated magnetism, and large dielectric constant. However, understanding the complex crystal structure of Y2TiO5 remains elusive, given that Y2TiO5 can adopt multiple polymorphs such as cubic, orthorhombic, and hexagonal phases within the lattice. In this work, we report a detailed structural analysis of Y2TiO5 using four-dimensional scanning transmission electron microscopy coupled with unsupervised machine learning. The pyrochlore nanodomains, characterized by the ordered arrangement of yttrium cations on the A site of their A2BO5 structure, are present within the matrix of a predominantly fluorite-structured Y2TiO5 along with a third polymorph, the hexagonal phase. The pyrochlore phase is found to form 2 nm boundary regions around hexagonal phase stacking faults, highlighting the potential influence of the hexagonal phase on the occurrence and distribution of the pyrochlore phase. Lastly, we identify a unique pyrochlore phase with asymmetric arrangement of cation ordering along a single planar direction. Our findings provide invaluable insights into the possible mechanisms stabilizing pyrochlore nanodomains within the fluorite lattice of Y2TiO5.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Preliminary high-fidelity simulation of duct wall deformation in sodium fast reactor subassembly

Computational Fluid Dynamics simulations of nuclear energy systems have received extensive interest and have achieved a certain level of maturity. This gives opportunities for a more realistic mechanical analysis of a sodium fast reactor subassembly that is based on more accurate estimates of pressure and temperature distributions within a subassembly. In fast reactor systems, important reactivity feedbacks can be a result of such subassembly duct wall deformation, with an impact on reactor safety considerations. The structural analysis in this work focuses on the stress-strain distributions in a fast reactor subassembly duct wall that are the result of pressure and temperature gradients across the duct. The RANS-based commercial CFD software STAR-CCM+ was used to perform the structural analysis of the duct wall in a 61-pin subassembly that was irradiated in EBR-II as a lead test subassembly. A loose coupling was performed for the thermal-hydraulics and structural mechanics to reduce the mesh cell number and computation time. It is found that the duct wall displacements are dominated by the thermal expansion, but the stress distributions are dominated by the pressure gradients between the inside and outside of the duct. However, the predicted stresses were far less than the yield stress, indicating large margin to the structural integrity of the non-irradiated duct wall. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Rapid High-Resolution Analysis of Polysaccharide-Lignin Interactions in Secondary Plant Cell Walls Using Proton-Detected Solid-State NMR

The plant secondary cell wall, a complex matrix composed of cellulose, hemicellulose, and lignin, is crucial for the mechanical strength and water-proofing properties of plant tissues, and serves as a primary source of biomass for biorenewable energy and biomaterials. Structural analysis of these polymers and their interactions within the secondary cell wall has been heavily relying on 13 C-based solid-state NMR techniques. In this study, we explore the application of 1 H-detected solid-state NMR techniques for rapid, high-resolution structural characterization of polysaccharides and lignin, demonstrated on the stems of hardwood eucalyptus. We explored the use of synthesized 2D spectra to resolve central 1 H resonances and the combined application of 3D hCCH and hCHH experiments for complete resonance assignment and unambiguous identification of lignin-carbohydrate interactions. Our findings emphasize the central role of acetylated three-fold xylan conformers, rather than two-fold, in stabilizing the carbohydrate-lignin interface, with glucuronic acid sidechains in eucalyptus glucuronoxylan colocalizing with lignin, revised cellulose-lignin interactions involving uncoated microfibril surfaces, and pectin-lignin interactions indicative of early-stage lignification. These results present a novel approach for rapid structural analysis of lignocellulosic biomaterials without the need for solubilization or extraction.

09 BIOMASS FUELS↗
DOE OSTI2013

Influence of temperature and precursor concentration on the synthesis of HDA-capped Ag{sub 2}Se nanoparticles

Graphical abstract: The temperature effect on the growth and size of silver selenide nanoparticles with the size distribution and XRD patterns. Highlights: ► The HDA-capped Ag{sub 2}Se nanoparticles were synthesized via the colloidal route. ► Temperature and monomer concentration of the reaction were varied. ► The concentration as a factor influenced particles with a decrease observed as the amount of Ag{sup +} ion source is increased. ► Temperature has expected influence on the growth of particles resulting in increase as the temperature is increased. ► TEM images shows spherical particles and their orthorhombic phase from structural analysis by XRD. - Abstract: The size dependent of temperature and precursor concentration on the synthesis of hexadecylamine capped Ag{sub 2}Se nanoparticles via the colloidal route were studied using the combination of optical and structural analysis. The as-prepared Ag{sub 2}Se nanoparticles showed the quantum confinement with all the obtained absorption band edges blue-shifted from the bulk and their corresponding emission maxima displaying a red-shift from band edges characterised by UV–vis absorption and photoluminescence spectroscopy. The particle sizes were obtained from transmission electron microscopy analysis. The increase in precursor concentration resulted in a decrease in nanoparticle sizes. The increase in reaction temperature showed an increase in the nanoparticle sizes, when the critical temperature at 160 °C was reached, the nanoparticle sizes decreased.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surface Redox Pseudocapacitance of Partially Oxidized Titanium Carbide MXene in Water-in-Salt Electrolyte

Achieving pseudocapacitive intercalation in MXenes with neutral aqueous electrolytes and driving reversible redox reactions is scientifically appealing and practically useful. Here, we report that the partial oxidation of MXene intensifies pseudocapacitive Li + intercalation into Ti 3 C 2 T x MXene from neutral water-in-salt electrolytes. An in situ X-ray absorption near-edge structure analysis shows that the Ti oxidation state changes during the Li+ intercalation, indicating the presence of a surface redox reaction. The Ti oxidation/reduction is further confirmed by an in situ extended X-ray absorption fine structure analysis, which shows a reversible contraction/expansion of the Ti–C interatomic distance. The intensified Li + pseudocapacitive intercalation can be explained by the higher oxidation state of Ti at the open circuit potential. Furthermore, this work demonstrates the possibility of tuning the pseudocapacitive intercalation by adjusting the initial oxidation state of the transition metal on the MXene and offers a facile way to enhance the pseudocapacitance of various MXenes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

pyNuMAD v.0.1

SAND2024-08606O The pyNuMAD software is used for managing wind turbine blade model data. pyNuMAD specializes in defining the geometry, materials, and boundary conditions for structural analysis of wind turbine blades. This includes loading in data files and providing an interface for users to make updates to the model. The software also features meshing functionality, which takes the blade model and creates a shell or brick mesh for use in finite element analysis. A typical user workflow might be: load in blade information from a yaml file, make adjustments to the blade properties, update the blade based on the adjustments, create a mesh of the blade, export this blade to another software for structural analysis. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Paquette, Joshua↗
DOE OSTI2019

Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures

We have performed classical molecular dynamics (MD) simulations of aqueous sodium chloride (NaCl) solutions from 298 to 674 K at 200 bars to understand the influence of ion pairing and ion self-diffusion on electrical conductivity in high-temperature/high-pressure salt solutions. Conductivity data obtained from the MD simulation highlight an apparent anomaly, namely, a conductivity maximum as temperature increases along an isobar, which has been also observed in experimental studies. By examining both velocity autocorrelation and cross-correlation terms of the Green-Kubo integral, we quantitatively demonstrate that the conductivity anomaly arises mainly from a competition between the single-ion self-diffusion and the contact ion pair formation. The velocity autocorrelation function in conjunction with structural analysis suggests that diffusive motion of ions is suppressed at high temperatures due to the persistence of an inner hydration shell. Here, the contribution of velocity cross-correlation functions between oppositely charged ions becomes significant at the onset of the conductivity decrease. Structural analysis based on Voronoi tessellation and pair correlation functions indicates that the fraction of contact ion pairs increases as temperature increases. Spatial decomposition of the electrical conductivity also indicates that the formation of contact ion pairs significantly decreases the electrical conductivity compared to Nernst-Einstein conductivity, but the contribution of distant opposite charges cannot be ignored except at the highest temperature due to unscreened long-range interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Advanced Turbulence Models for Large-Scale Atmospheric Boundary Layer Flows

We present high-fidelity large-eddy-simulation (LES) modeling approaches for the turbulent atmospheric boundary layer (ABL) flows. Wind energy is a prime example of an application driven by ABL. Generation of electrical energy from farms of wind turbines at night in the stable ABL is a particularly interesting situation. In this report, we consider the well-known GEWEX (Global Energy and Water Cycle Experiment) Atmospheric Boundary Layer Study (GABLS) stably stratified benchmark LES case. We use a high-order spectral element code Nek5000/RS, which is supported under the DOE's Exascale Computing Project (ECP) Center for Efficient Exascale Discretizations (CEED) project, targeting application simulations on various acceleration-device based exascale computing platforms. In our earlier ANL report, we demonstrated our newly developed subgrid-scale (SGS) models based on high-pass filter (HPF), mean-field eddy viscosity (MFEV), and Smagorinsky (SMG) with no-slip and traction boundary conditions, provided with low-order statistics, convergence and turbulent structure analysis. In this report, we extend the range of our SGS modeling approaches in the context of the mean-field eddy viscosity (MFEV), to include the solution of an SGS turbulent kinetic energy equation (TKE). We demonstrate the model fidelity of Nek5000/RS in comparison to that of AMR-Wind, a block-structured second-order finite-volume code with adaptive-mesh-refinement capabilities, with which we studied scaling performance for both codes in comparison on DOE's leadership computing platforms.

17 WIND ENERGY↗
DOE OSTI2013

Silver vanadium diphosphate Ag{sub 2}VP{sub 2}O{sub 8}: Electrochemistry and characterization of reduced material providing mechanistic insights

Silver vanadium phosphorous oxides (Ag{sub w}V{sub x}P{sub y}O{sub z}) are notable battery cathode materials due to their high energy density and demonstrated ability to form in-situ Ag metal nanostructured electrically conductive networks within the cathode. While analogous silver vanadium diphosphate materials have been prepared, electrochemical evaluations of these diphosphate based materials have been limited. We report here the first electrochemical study of a silver vanadium diphosphate, Ag{sub 2}VP{sub 2}O{sub 8}, where the structural differences associated with phosphorous oxides versus diphosphates profoundly affect the associated electrochemistry. Reminiscent of Ag{sub 2}VO{sub 2}PO{sub 4} reduction, in-situ formation of silver metal nanoparticles was observed with reduction of Ag{sub 2}VP{sub 2}O{sub 8}. However, counter to Ag{sub 2}VO{sub 2}PO{sub 4} reduction, Ag{sub 2}VP{sub 2}O{sub 8} demonstrates a significant decrease in conductivity upon continued electrochemical reduction. Structural analysis contrasting the crystallography of the parent Ag{sub 2}VP{sub 2}O{sub 8} with that of the proposed Li{sub 2}VP{sub 2}O{sub 8} reduction product is employed to gain insight into the observed electrochemical reduction behavior, where the structural rigidity associated with the diphosphate anion may be associated with the observed particle fracturing upon deep electrochemical reduction. Further, the diphosphate anion structure may be associated with the high thermal stability of the partially reduced Ag{sub 2}VP{sub 2}O{sub 8} materials, which bodes well for enhanced safety of batteries incorporating this material. - Graphical abstract: Structure and galvanostatic intermittent titration-type test data for silver vanadium diphosphate, Ag{sub 2}VP{sub 2}O{sub 8}. Highlights: ► First electrochemical study of a silver vanadium diphosphate, Ag{sub 2}VP{sub 2}O{sub 8}. ► In-situ formation of Ag{sup 0} nanoparticles was observed upon electrochemical reduction. ► Structural analysis used to provide insight of the electrochemical behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Structure-Function Analysis of Friedreich's Ataxia Mutants Reveals Determinants of Frataxin Binding and Activation of the Fe-S Assembly Complex

Friedreich's ataxia (FRDA) is a progressive neurodegenerative disease associated with the loss of function of the protein frataxin (FXN) that results from low FXN levels due to a GAA triplet repeat expansion or, occasionally, from missense mutations in the FXN gene. Here biochemical and structural properties of FXN variants, including three FRDA missense mutations (N146K, Q148R, and R165C) and three related mutants (N146A, Q148G, and Q153A), were determined in an effort to understand the structural basis for the loss of function. In vitro assays revealed that although the three FRDA missense mutations exhibited similar losses of cysteine desulfurase and Fe-S cluster assembly activities, the causes for these activation defects were distinct. The R165C variant exhibited a k cat /K M higher than that of native FXN but weak binding to the NFS1, ISD11, and ISCU2 (SDU) complex, whereas the Q148R variant exhibited the lowest k cat /K M of the six tested FXN variants and only a modest binding deficiency. The order of the FXN binding affinities for the SDU Fe-S assembly complex was as follows: FXN > Q148R > N146A > Q148G > N146K > Q153A > R165C. Four different classes of FXN variants were identified on the basis of their biochemical properties. Together, these structure-function studies reveal determinants for the binding and allosteric activation of the Fe-S assembly complex and provide insight into how FRDA missense mutations are functionally compromised.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Structure-Based Analysis of Toxoplasma gondii Profilin: A Parasite-Specific Motif Is Required for Recognition by Toll-Like Receptor 11

Profilins promote actin polymerization by exchanging ADP for ATP on monomeric actin and delivering ATP-actin to growing filament barbed ends. Apicomplexan protozoa such as Toxoplasma gondii invade host cells using an actin-dependent gliding motility. Toll-like receptor (TLR) 11 generates an innate immune response upon sensing T. gondii profilin (TgPRF). The crystal structure of TgPRF reveals a parasite-specific surface motif consisting of an acidic loop, followed by a long {beta}-hairpin. A series of structure-based profilin mutants show that TLR11 recognition of the acidic loop is responsible for most of the interleukin (IL)-12 secretion response to TgPRF in peritoneal macrophages. Deletion of both the acidic loop and the {beta}-hairpin completely abrogates IL-12 secretion. Insertion of the T. gondii acidic loop and {beta}-hairpin into yeast profilin is sufficient to generate TLR11-dependent signaling. Substitution of the acidic loop in TgPRF with the homologous loop from the apicomplexan parasite Cryptosporidium parvum does not affect TLR11-dependent IL-12 secretion, while substitution with the acidic loop from Plasmodium falciparum results in reduced but significant IL-12 secretion. We conclude that the parasite-specific motif in TgPRF is the key molecular pattern recognized by TLR11. Unlike other profilins, TgPRF slows nucleotide exchange on monomeric rabbit actin and binds rabbit actin weakly. The putative TgPRF actin-binding surface includes the {beta}-hairpin and diverges widely from the actin-binding surfaces of vertebrate profilins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Digital Tools for the Preventive Conservation of Built Heritage: The Church of Santa Ana in Seville

Historic Building Information Modelling (HBIM) plays a pivotal role in heritage conservation endeavours, offering a robust framework for digitally documenting existing structures and supporting conservation practices. However, HBIM’s efficacy hinges upon the implementation of case-specific approaches to address the requirements and resources of each individual asset and context. This paper defines a flexible and generalisable workflow that encompasses various aspects (i.e., documentation, surveying, vulnerability assessment) to support risk-informed decision making in heritage management tailored to the peculiar conservation needs of the structure. This methodology includes an initial investigation covering historical data collection, metric and condition surveys and non-destructive testing. The second stage includes Finite Element Method (FEM) modelling and structural analysis. All data generated and processed are managed in a multi-purpose HBIM model. The methodology is tested on a relevant case study, namely, the church of Santa Ana in Seville, chosen for its historical significance, intricacy and susceptibility to seismic action. The defined level of detail of the HBIM model is sufficient to inform the structural analysis, being balanced by a more accurate representation of the alterations, through linked orthophotos and a comprehensive list of alphanumerical parameters. This ensures an adequate level of information, optimising the trade-off between model complexity, investigation time requirements, computational burden and reliability in the decision-making process. Field testing and FEM analysis provide valuable insight into the main sources of vulnerability in the building, including the connection between the tower and nave and the slenderness of the columns.

Chaves, Estefanía↗
DOE OSTI2022

2.1.2.403 - Fatigue and Structural Load Analysis and Control for Variable-Geometry Wave Energy Converters (VGWECs)

The VGWEC project will generate and disseminate the foundational knowledge enabling a paradigm shift in the design of wave energy converters (WECs) by adding a geometry control option on top of power-take-off load control. The variable-geometry modules (VGMs) provide control over a WEC's hydrodynamics that can emphasize power absorption or load shedding. Additional load shedding provided by the VGMs is expected to reduce the device structural mass and extend the sea state operating envelope, by limiting peak loading, both contributing towards reducing levelized cost of energy (LCOE) estimates.

hydrodynamic↗