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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

SU-E-I-30: Image Analysis in Ultrasonography for Diagnosis of Sjoegren's Syndrome Using Dual-Tree Complex Wavelet Transform

Purpose: Sjoegren's syndrome (SS) is an autoimmune disease invading mainly salivary and lacrimal glands. Ultrasonography is used for an initial and non-invasive examination of this disease. However, the ultrasonography diagnosis tends to lack in objectivity and depends on the operator's skills. The purpose of this study is to propose a computer-aided diagnosis (CAD) system for SS based on a dual-tree complex wavelet transform (DT-CWT) and machine learning. Methods: The subjects of this study were 174 patients suspected of having SS at Nagasaki University Hospital and examined with ultrasonography of the parotid glands. Out of these patients, 77 patients were diagnosed with SS by sialography. A region of interest (ROI) of 128 × 128 pixels was set within the parotid gland that was indicated by a dental radiologist. The DT-CWT was applied to the images in the ROI and every image was decomposed into 72 sub-images of the real and imaginary components in six different resolution levels and six orientations. The statistical features of the sub-image were calculated and used as data input for the support vector machine (SVM) classifier for the detection of SS. A ten-fold cross-validation was employed to verify the Resultof SVM. The accuracy of diagnosis was compared by a CAD system with a human observer performance. Results: The sensitivity, specificity, and accuracy in the detection of SS were 95%, 86%, and 91% through our CAD system respectively, while those by a human observer were 84%, 81%, and 83% respectively. Conclusion: The proposed computer-aided diagnosis system for Sjoegren's syndrome in ultrasonography based on dual-tree complex wavelet transform had a better performance than a human observer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Phylogenomic Analysis and Predicted Physiological Role of the Proton-Translocating NADH:Quinone Oxidoreductase (Complex I) Across Bacteria

The proton-translocating NADH:quinone oxidoreductase (complex I) is a multisubunit integral membrane enzyme found in the respiratory chains of both bacteria and eukaryotic organelles. Although much research has focused on the enzyme's central role in the mitochondrial respiratory chain, comparatively little is known about its role in the diverse energetic lifestyles of different bacteria. Here, we used a phylogenomic approach to better understand the distribution of complex I across bacteria, the evolution of this enzyme, and its potential roles in shaping the physiology of different bacterial groups. By surveying 970 representative bacterial genomes, we predict complex I to be present in ~50% of bacteria. While this includes bacteria with a wide range of energetic schemes, the presence of complex I is associated with specific lifestyles, including aerobic respiration and specific types of phototrophy (bacteria with only a type II reaction center). A phylogeny of bacterial complex I revealed five main clades of enzymes whose evolution is largely congruent with the evolution of the bacterial groups that encode complex I. A notable exception includes the gammaproteobacteria, whose members encode one of two distantly related complex I enzymes predicted to participate in different types of respiratory chains (aerobic versus anaerobic). Comparative genomic analyses suggest a broad role for complex I in reoxidizing NADH produced from various catabolic reactions, including the tricarboxylic acid (TCA) cycle and fatty acid beta-oxidation. Together, these findings suggest diverse roles for complex I across bacteria and highlight the importance of this enzyme in shaping diverse physiologies across the bacterial domain.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Chemical analysis of uranium-niobium alloys by wavelength dispersive spectroscopy at the sigma complex

Uranium-niobium alloys play an important role in the nation's nuclear stockpile. It is possible to chemically quantify this alloy at a micron scale by using a technique know as wavelength dispersive spectroscopy. This report documents how this technique was used and how it is possible to reproduce measurements of this type. Discussion regarding the accuracy and precision of the measurements, the development of standards, and the comparison of different ways to model the matrices are all presented.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Enabling Predictive Simulation and UQ of Complex Multiphysics PDE Systems by the Development of Goal-Oriented Variational Sensitivity Analysis and A Posteriori Error Estimation Methods

It was demonstrated that a posteriori analyses in general and in particular one that uses adjoint methods can accurately and efficiently compute numerical error estimates and sensitivity for critical Quantities of Interest (QoIs) that depend on a large number of parameters. Activities include: analysis and implementation of several time integration techniques for solving system of ODEs as typically obtained from spatial discretization of PDE systems; multirate integration methods for ordinary differential equations; formulation and analysis of an iterative multi-discretization Galerkin finite element method for multi-scale reaction-diffusion equations; investigation of an inexpensive postprocessing technique to estimate the error of finite element solution of the second-order quasi-linear elliptic problems measured in some global metrics; investigation of an application of the residual-based a posteriori error estimates to symmetric interior penalty discontinuous Galerkin method for solving a class of second order quasi-linear elliptic problems; a posteriori analysis of explicit time integrations for system of linear ordinary differential equations; derivation of accurate a posteriori goal oriented error estimates for a user-defined quantity of interest for two classes of first and second order IMEX schemes for advection-diffusion-reaction problems; Postprocessing finite element solution; and A Bayesian Framework for Uncertain Quantification of Porous Media Flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Enabling Predictive Simulation and UQ of Complex Multiphysics PDE Systems by the Development of Goal-Oriented Variational Sensitivity Analysis and a-Posteriori Error Estimation Methods

This project addressed the challenge of predictive computational analysis of strongly coupled, highly nonlinear multiphysics systems characterized by multiple physical phenomena that span a large range of length- and time-scales. Specifically, the project was focused on computational estimation of numerical error and sensitivity analysis of computational solutions with respect to variations in parameters and data. In addition, the project investigated the use of accurate computational estimates to guide efficient adaptive discretization. The project developed, analyzed and evaluated new variational adjoint-based techniques for integration, model, and data error estimation/control and sensitivity analysis, in evolutionary multiphysics multiscale simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The Average Spectrum Norm and Near-Optimal Tensor Completion

We propose the average spectrum norm to study the minimum number of measurements required to approximate a multidimensional array (i.e., sample complexity) via low-rank tensor recovery. Our focus is on the tensor completion problem, where the aim is to estimate a multiway array using a subset of tensor entries corrupted by noise. Our average spectrum norm-based analysis provides near-optimal sample complexities, exhibiting dependence on the ambient dimensions and rank that do not suffer from exponential scaling as the order increases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Measurement and Analysis of Beam Phase-Space Distributions for the Fermilab Muon Campus Accelerator Complex

The Muon g-2 experiment at Fermilab is tasked with measuring the muon’s anomalous magnetic moment with high precision. Since the experiment requires large amounts of muons, it is imperative to systematically study the behavior of the beam along the transport line. Unfortunately, the available diagnostics only provide beam information in X-Y space. For a complete evaluation, information of the phase-space is required. This paper demonstrates a technique to measure the beam phase-direction distribution by using a set of beam profiles. First, we establish the theoretical framework that describes the principle of the technique. Next, we apply the technique at four different locations along the accelerator delivery line. Finally, we compare our findings to predictions from tracking simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO 2 -· and Pyridine and Imidazole

To study intermolecular interactions involving radicals at the correlated level, the energy decomposition analysis scheme for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals (ALMO-MP2-EDA) is generalized to unrestricted and restricted open-shell MP2. The benefit of restricted open-shell MP2 is that it can provide accurate binding energies for radical complexes where density functional theory can be error-prone due to delocalization errors. As a model application, the open-shell ALMO-MP2-EDA is applied to study the first solvation step of halogenated benzene radical cations, where both halogen- and hydrogen-bonded isomers are possible. We determine that the lighter halogens favor the hydrogen-bonded form, while the iodine-substituted species prefers halogen bonding due to larger polarizability and charge transfer at the halogen. As a second application, relevant to the activation of CO 2 in photoelectrocatalysis, complexes of CO 2 -· interacting with both pyridine and imidazole are analyzed with ALMO-MP2-EDA. The results reveal the importance of charge transfer into the π* orbital of the heterocycle in controlling the stability of the carbamate binding mode, which is favored for pyridine but not for imidazole.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

The electronic structures of 4f 3 /5f 3 Cp" 3 M and Cp" 3 M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(III) and uranium(III) tris-cyclopentadienyl complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a σ-bond, with additional 5f to π* donation for the uranium complexes. As a result, while interaction with the isocyanide π*-orbitals lowers the energies of the 5f xz 2 and 5f yz 2- orbitals, spin–orbit coupling greatly reduces the population of 5f xz 2 and 5f yz 2 in the ground state.

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

Evaluation of global teleconnections in CMIP6 climate projections using complex networks

In climatological research, the evaluation of climate models is one of the central research subjects. As an expression of large-scale dynamical processes, global teleconnections play a major role in interannual to decadal climate variability. Their realistic representation is an indispensable requirement for the simulation of climate change, both natural and anthropogenic. Therefore, the evaluation of global teleconnections is of utmost importance when assessing the physical plausibility of climate projections. We present an application of the graph-theoretical analysis tool δ-MAPS, which constructs complex networks on the basis of spatio-temporal gridded data sets, here sea surface temperature and geopotential height at 500 hPa. Complex networks complement more traditional methods in the analysis of climate variability, like the classification of circulation regimes or empirical orthogonal functions, assuming a new non-linear perspective. While doing so, a number of technical tools and metrics, borrowed from different fields of data science, are implemented into the δ-MAPS framework in order to overcome specific challenges posed by our target problem. Those are trend empirical orthogonal functions (EOFs), distance correlation and distance multicorrelation, and the structural similarity index. δ-MAPS is a two-stage algorithm. In the first place, it assembles grid cells with highly coherent temporal evolution into so-called domains. In a second step, the teleconnections between the domains are inferred by means of the non-linear distance correlation. We construct 2 unipartite and 1 bipartite network for 22 historical CMIP6 climate projections and 2 century-long coupled reanalyses (CERA-20C and 20CRv3). Potential non-stationarity is taken into account by the use of moving time windows. The networks derived from projection data are compared to those from reanalyses. Our results indicate that no single climate projection outperforms all others in every aspect of the evaluation. But there are indeed models which tend to perform better/worse in many aspects. Differences in model performance are generally low within the geopotential height unipartite networks but higher in sea surface temperature and most pronounced in the bipartite network representing the interaction between ocean and atmosphere.

58 GEOSCIENCES↗
DOE OSTI2017

Fractal Analysis of Visual Search Activity for Mass Detection During Mammographic Screening

Purpose: The objective of this study was to assess the complexity of human visual search activity during mammographic screening using fractal analysis and to investigate its relationship with case and reader characteristics. Methods: The study was performed for the task of mammographic screening with simultaneous viewing of four coordinated breast views as typically done in clinical practice. Eye-tracking data and diagnostic decisions collected for 100 mammographic cases (25 normal, 25 benign, 50 malignant) and 10 readers (three board certified radiologists and seven radiology residents), formed the corpus data for this study. The fractal dimension of the readers’ visual scanning patterns was computed with the Minkowski–Bouligand box-counting method and used as a measure of gaze complexity. Individual factor and group-based interaction ANOVA analysis was performed to study the association between fractal dimension, case pathology, breast density, and reader experience level. The consistency of the observed trends depending on gaze data representation was also examined. Results: Case pathology, breast density, reader experience level, and individual reader differences are all independent predictors of the visual scanning pattern complexity when screening for breast cancer. No higher order effects were found to be significant. Conclusions: Fractal characterization of visual search behavior during mammographic screening is dependent on case properties and image reader characteristics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Structural and functional analysis of the human cone‐rod homeobox transcription factor

Abstract The cone‐rod homeobox (CRX) protein is a critical K50 homeodomain transcription factor responsible for the differentiation and maintenance of photoreceptor neurons in the vertebrate retina. Mutant alleles in the human gene encoding CRX result in a variety of distinct blinding retinopathies, including retinitis pigmentosa, cone‐rod dystrophy, and Leber congenital amaurosis. Despite the success of using in vitro biochemistry, animal models, and genomics approaches to study this clinically relevant transcription factor over the past 25 years since its initial characterization, there are no high‐resolution structures in the published literature for the CRX protein. In this study, we use bioinformatic approaches and small‐angle X‐ray scattering (SAXS) structural analysis to further understand the biochemical complexity of the human CRX homeodomain (CRX‐HD). We find that the CRX‐HD is a compact, globular monomer in solution that can specifically bind functional cis‐regulatory elements encoded upstream of retina‐specific genes. This study presents the first structural analysis of CRX, paving the way for a new approach to studying the biochemistry of this protein and its disease‐causing mutant protein variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Symmetry in Seeded Metal Nanocrystal Growth

Symmetry underpins the structure and function of the world around us and is also captured in modern nanomaterials, where changing the symmetry of a nanocrystal or the interparticle spacing and orientation of nanocrystal building blocks in a superlattice can give new function. However, the synthesis and assembly of nanocrystals have been limited largely to simple compositions and structures. It remains a grand challenge to achieve nanocrystals with compositional and structural complexity while maintaining the monodispersity required for their use. This Account will illustrate through recent examples that seeded methods enable the synthesis of compositionally and structurally complex multimetallic crystals with defined and predictable symmetries for applications in plasmonics and catalysis. This outcome arises because the barrier for heterogeneous nucleation (i.e., seeded) is lower than that of homogeneous nucleation, where seeds can serve as preferential sites for the growth of complex structures and crystal phases. Our analysis begins by considering metal overgrowth from single-crystalline seeds of different shapes and symmetries, where the kinetics of adatom addition to seeds relative to their diffusion across seeds accounts for the expressed nanocrystal shapes. These results are then compared to overgrowth from seeds with different internal structures (i.e., planar defects), where the relationships between nanocrystal size and volumetric strain energy and surface energy are discussed. A major finding from this analysis is that often the underlying symmetry of seeds can be predictably transferred to the final crystals during overgrowth processes. Consequences of this finding are the predictable syntheses of crystals with different hierarchies akin to snowcrystals as well as nanocrystals with complex compositions (e.g., quaternary nanoparticles). Yet, there are subtle aspects to seeded growth that pave a path toward examples where nanocrystal symmetry has been reduced compared to the original seeds in a controlled manner. As we found, both the concentrations of metal precursors and capping agents can impact whether symmetry is transferred or reduced during overgrowth. Examples from our laboratory will be placed in context to other reported strategies for symmetry breaking. As will be argued, understanding what conditions favor symmetry preservation versus symmetry reduction during seeded crystal growth is central to accessing next-generation crystal forms. The Account concludes by outlining synthetic challenges associated with forming nanoscale heterostructures with precise 3-D placement of different materials within a given nanocrystal as well as facet control within different material domain and interface engineering. Furthermore, we envision meeting these challenges through regioselective and chemoselective seeded syntheses for which a foundation is outlined herein.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Chemical assembly of the heteronuclear pivalate complex with the Li{sup I} and Fe{sup III} ions

The heteronuclear complex [Fe{sub 4}Li{sub 2}(O){sub 2}(Piv)10(H{sub 2}O){sub 2}] (1, Piv is the pivalic acid anion) was obtained by refluxing Fe{sup III} pivalates with Li{sup I} pivalates in toluene and isolated as the 1•PhCH{sub 3} solvate with a toluene molecule. According to X-ray diffraction data, complex 1 contains the {Fe_4Li_2O_2} core. The Mössbauer spectroscopy data indicate that the core comprises para magnetic Fe{sup III} ions in the high-spin state located in the symmetric octahedral environment of oxygen atoms. Thermolysis of 1 studied by simultaneous thermal analysis demonstrated thermal stability of the complex up to 225 °С. The main end product of thermolysis at 600 °С is the mixed oxide LiFe{sub 5}O{sub 8}.

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

Influence of Rare-Earth Ion Radius on Metal–Metal Charge Transfer in Trinuclear Mixed-Valent Complexes

We report the synthesis and characterization of a highly conjugated bisferrocenyl pyrrolediimine ligand, Fc 2 PyrDIH (1), and its trinuclear complexes with rare earth ions—(Fc 2 PyrDI)M(N(TMS) 2 ) 2 (2-M, M = Sc, Y, Lu, La). Crystal structures, NMR spectra, and UV/Vis-NIR data are presented. The latter are in good agreement with DFT calculations, illuminating the impact of the rare earth ionic radius on NIR charge transfer excitations. For [2-Sc] + , the charge transfer is at 11500 cm -1 , while for [2-Y] + only a d-d transition at 8000 cm -1 is observed. Lu has an ionic radius in between Sc and Y, and the [2-Lu] + complex exhibits both transitions. From TDDFT analysis we assign the 11500 cm -1 transition as a mixture of MLCT and MMCT, rather than pure metal-to-metal CT, because it has significant ligand character. Typically, the ferrocenes have high rotational freedom in bis-ferrocenyl mixed valent complexes. However, in the present (Fc 2 PyrDI)M(N(TMS) 2 ) 2 complexes, ligand-ligand repulsions lock the rotational freedom, so that rare earth ionic radius-dependent geometric differences increasingly influence orbital overlap as the ionic radius falls. The Marcus-Hush coupling constant HAB trends as: [2-Sc] + >[2-Lu] + >[2-Y] +

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Comparative Analysis of Model Predictive Control and MPC-Informed Rule-Based Control for Thermal Storage Operation in Ultra-Low Temperature 4th Generation District Heating Networks

The integration of thermal storage and heat pumps in district heating networks (DHNs) can significantly enhance operational flexibility and energy efficiency; however, the practical deployment of advanced control strategies is often hindered by forecasting requirements and computational complexity. This study presents a comparative analysis of thermal storage control strategies in an ultra-low-temperature fourth-generation DHN, focusing on the development of a simplified rule-based control (RBC) explicitly informed by Model Predictive Control (MPC) behavior. The proposed methodology systematically analyzes the charging and discharging decisions of an MPC-controlled system under ideal forecasting conditions and extracts recurrent control patterns as a function of key system variables, including outdoor temperature, thermal demand, and electricity price. These patterns are translated into a set of structured time- and condition-based rules, resulting in an MPC-informed RBC that embeds predictive insights while preserving implementation simplicity and operational transparency. The approach is validated on a realistic mixed-use urban district in Denver, Colorado, USA, equipped with a centralized air-source heat pump, distributed water-to-water heat pumps, and a central thermal storage unit. Results show that the tuned RBC attains approximately 96% of ideal MPC economic performance (-27% of costs), preserves values of technical and environmental indicators (reduction only of 2-3%), and substantially reduces complexity. Sensitivity analyses further demonstrate the robustness of the RBC under varying operational conditions (i.e., ambient temperature, electricity price). Overall, the study demonstrates that MPC-informed rule-based control represents an effective trade-off between control performance and real-world applicability, enabling the integration of additional system components while maintaining simplicity, robustness, and ease of implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

3-Dimensional Root Cause Diagnosis via Co-analysis

With the growth of system size and complexity, reliability has become a major concern for large-scale systems. Upon the occurrence of failure, system administrators typically trace the events in Reliability, Availability, and Serviceability (RAS) logs for root cause diagnosis. However, RAS log only contains limited diagnosis information. Moreover, the manual processing is time-consuming, error-prone, and not scalable. To address the problem, in this paper we present an automated root cause diagnosis mechanism for large-scale HPC systems. Our mechanism examines multiple logs to provide a 3-D fine-grained root cause analysis. Here, 3-D means that our analysis will pinpoint the failure layer, the time, and the location of the event that causes the problem. We evaluate our mechanism by means of real logs collected from a production IBM Blue Gene/P system at Oak Ridge National Laboratory. It successfully identifies failure layer information for 219 failures during 23-month period. Furthermore, it effectively identifies the triggering events with time and location information, even when the triggering events occur hundreds of hours before the resulting failures.

Zheng, Ziming↗