Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “distributed data structures”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

X-ray Scattering and Coarse-Grained Simulations for Clustering and Interactions of Monoclonal Antibodies at High Concentrations

Attractive protein-protein interactions (PPI) in concentrated monoclonal antibody (mAb) solutions may lead to reversible oligomers (clusters) that impact colloidal stability and viscosity. Herein, the PPI are tuned for two mAbs via the addition of arginine (Arg), NaCl, or ZnSO 4 as characterized by the structure factor ( S eff (q)) with small angle x-ray scattering (SAXS). The SAXS data are fit with molecular dynamics simulations by placing a physically relevant short-ranged attractive interaction on selected beads in coarse-grained 12 bead models of the mAb shape. The optimized 12-bead models are then used to differentiate key microstructural properties, including center of mass radial distribution functions ( g COM (r)), coordination numbers and cluster size distributions (CSD). The addition of co-solutes results in more attractive Seff(q) relative to the no co-solute control for all systems tested, with the most attractive systems showing an upturn at low q . Only the All1 model with an attractive site in each Fab and Fc region (possessing Fab-Fab, Fab-Fc and Fc-Fc interactions) can reproduce this upturn, and the corresponding CSDs show the presence of larger clusters compared to the control. In general, for models with similar net attractions, i.e., second osmotic virial coefficients, the size of the clusters increases as the attraction is concentrated on a smaller number of evenly distributed beads. Here, the cluster size distributions from simulations are used to improve the understanding and prediction of experimental viscosities. The ability to discriminate between models with bead interactions at particular Fab and Fc bead sites from SAXS simulations, and to provide real space properties (CSD and g COM (r)), will be of interest in engineering protein sequence and formulating protein solutions for weak PPI to minimize aggregation and viscosities.

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

Event‐Based Training in Label‐Limited Regimes

Abstract The distribution of attributes assigned using data on independent sensors for a specific source, for example, magnitude, can be richly descriptive for final event characterization and associated uncertainty. Attribute distributions can also provide powerful context for event characterization in the absence of comprehensive annotation. This work develops a way to leverage distributional information across a set of sensors in the absence of comprehensive annotation as a domain‐informed regularization term applied during gradient‐based learning. The regularization term is the basis of event‐based training which I show can be a powerful semi‐supervised learning (SSL) approach. I first use a simple feed forward neural network and a toy data set to outline how data set structure interacts with the assumptions inherent to many semi‐supervised learning approaches. I then demonstrate the effectiveness of event‐based training using a deep convolutional neural network for seismic event classification in Utah, which increases SSL accuracy from 92% to 97% on event classification with a limited number of training labels.

Linville, Lisa M.↗
DOE OSTI2014

Mapping the continuous reciprocal space intensity distribution of X-ray serial crystallography

Serial crystallography using X-ray free-electron lasers enables the collection of tens of thousands of measurements from an equal number of individual crystals, each of which can be smaller than 1 mm in size. This manuscript describes an alternative way of handling diffraction data recorded by serial femtosecond crystallography, by mapping the diffracted intensities into three-dimensional reciprocal space rather than integrating each image in two dimensions as in the classical approach. We call this procedure ‘three-dimensional merging’. This procedure retains information about asymmetry in Bragg peaks and diffracted intensities between Bragg spots. This intensity distribution can be used to extract reflection intensities for structure determination and opens up novel avenues for post-refinement, while observed intensity between Bragg peaks and peak asymmetry are of potential use in novel direct phasing strategies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

HDRMC, an accelerated Monte Carlo dose calculator for high dose rate brachytherapy with CT-compatible applicators

Purpose: To present a new accelerated Monte Carlo code for CT-based dose calculations in high dose rate (HDR) brachytherapy. The new code (HDRMC) accounts for both tissue and nontissue heterogeneities (applicator and contrast medium). Methods: HDRMC uses a fast ray-tracing technique and detailed physics algorithms to transport photons through a 3D mesh of voxels representing the patient anatomy with applicator and contrast medium included. A precalculated phase space file for the{sup 192}Ir source is used as source term. HDRM is calibrated to calculated absolute dose for real plans. A postprocessing technique is used to include the exact density and composition of nontissue heterogeneities in the 3D phantom. Dwell positions and angular orientations of the source are reconstructed using data from the treatment planning system (TPS). Structure contours are also imported from the TPS to recalculate dose-volume histograms. Results: HDRMC was first benchmarked against the MCNP5 code for a single source in homogenous water and for a loaded gynecologic applicator in water. The accuracy of the voxel-based applicator model used in HDRMC was also verified by comparing 3D dose distributions and dose-volume parameters obtained using 1-mm{sup 3} versus 2-mm{sup 3} phantom resolutions. HDRMC can calculate the 3D dose distribution for a typical HDR cervix case with 2-mm resolution in 5 min on a single CPU. Examples of heterogeneity effects for two clinical cases (cervix and esophagus) were demonstrated using HDRMC. The neglect of tissue heterogeneity for the esophageal case leads to the overestimate of CTV D90, CTV D100, and spinal cord maximum dose by 3.2%, 3.9%, and 3.6%, respectively. Conclusions: A fast Monte Carlo code for CT-based dose calculations which does not require a prebuilt applicator model is developed for those HDR brachytherapy treatments that use CT-compatible applicators. Tissue and nontissue heterogeneities should be taken into account in modern HDR brachytherapy planning.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

Statistical dielectronic recombination rates for multielectron ions in plasma

We describe the general analytic derivation of the dielectronic recombination (DR) rate coefficient for multielectron ions in a plasma based on the statistical theory of an atom in terms of the spatial distribution of the atomic electron density. The dielectronic recombination rates for complex multielectron tungsten ions are calculated numerically in a wide range of variation of the plasma temperature, which is important for modern nuclear fusion studies. The results of statistical theory are compared with the data obtained using level-by-level codes ADPAK, FAC, HULLAC, and experimental results. We consider different statistical DR models based on the Thomas–Fermi distribution, viz., integral and differential with respect to the orbital angular momenta of the ion core and the trapped electron, as well as the Rost model, which is an analog of the Frank–Condon model as applied to atomic structures. In view of its universality and relative simplicity, the statistical approach can be used for obtaining express estimates of the dielectronic recombination rate coefficients in complex calculations of the parameters of the thermonuclear plasmas. The application of statistical methods also provides information for the dielectronic recombination rates with much smaller computer time expenditures as compared to available level-by-level codes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

AmeriFlux FLUXNET-1F US-xTL NEON Toolik (TOOL)

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xTL NEON Toolik (TOOL). This is the FLUXNET version of the carbon flux data for the site US-xTL NEON Toolik (TOOL) produced by applying the standard ONEFlux (1F) software. Site Description - The Toolik field site is located in a remote wilderness area at the Toolik Field Station which is on land managed by the Bureau of Land Management. The area is underlain by continuous permafrost, which exerts a major influence on hydrology and the distribution, structure, and function of terrestrial and aquatic ecosystems. Because of its location between the Brooks Range and the coastal plain, the vegetation and soils at TOOL are representative of much of the Alaskan foothills tundra. This terrestrial field site is collocated with NEON’s Toolik Lake aquatic site. The closest city, Fairbanks, Alaska is 400 miles away. The Dalton Highway (also known as the Haul Road or Pipeline Road), which traverses the middle of the state from Fairbanks to Prudhoe Bay, provides access to the area.

Network), NEON (National Ecological Observatory↗
DOE OSTI2025

Observation of Cosmic-Ray Anisotropy in the Southern Hemisphere with 12 yr of Data Collected by the IceCube Neutrino Observatory

We analyzed the 7.92 × 10 11 cosmic-ray-induced muon events collected by the IceCube Neutrino Observatory from 2011 May 13, when the fully constructed experiment started to take data, to 2023 May 12. This data set provides an up-to-date cosmic-ray arrival direction distribution in the Southern Hemisphere with unprecedented statistical accuracy covering more than a full period length of a solar cycle. Improvements in Monte Carlo event simulation and better handling of year-to-year differences in data processing significantly reduce systematic uncertainties below the level of statistical fluctuations compared to the previously published results. We confirm the observation of a change in the angular structure of the cosmic-ray anisotropy between 10 TeV and 1 PeV, more specifically in the 100–300 TeV energy range. For the first time, we analyzed the angular power spectrum at different energies. The observed variations of the power spectra with energy suggest relatively reduced large-scale features at high energy compared to those of medium and small scales. The large volume of data enhances the statistical significance at higher energies, up to the PeV scale, and smaller angular scales, down to approximately 6° compared to previous findings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Precision Dijet Acoplanarity Tomography of the Chromo Structure of Perfect QCD Fluids

Dijet acoplanarity is dominated by vacuum (Sudakov) pQCD radiation even in Pb+Pb collisions, but future higher precision measurements of the tails of the acoplanarity distributions can help to resolve separately the medium opacity, χ=L/λ and the color screening scale μ 2 from the path averaged BDMS saturation scale Q$^2_s$[χ,μ]=∫dL$\hat{q}$(E,T(L))∝μ 2 L/λ that is already well constrained by nuclear modification factor data on R AA (p T ). We compare Gaussian (BDMS) and non-Gaussian (GLV) models of medium broadening of vacuum (Sudakov) induced acoplanarity distributions in A+A. With few percent accuracy on the ratio of A+A to p+p distributions, experiments can easily identify non-Gaussian Landau and Rutherford tails due to multiple collisions. However, we find that sub-percent precision will be required to constrain χ and μ separately from Q s .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Core Mass Estimates in Strong Lensing Galaxy Clusters: A Comparison between Masses Obtained from Detailed Lens Models, Single-halo Lens Models, and Einstein Radii

The core mass of galaxy clusters is both an important anchor of the radial mass distribution profile and probe of structure formation. With thousands of strong lensing galaxy clusters being discovered by current and upcoming surveys, timely, efficient, and accurate core mass estimates are needed. Here, we assess the results of two efficient methods to estimate the core mass of strong lensing clusters: the mass enclosed by the Einstein radius (M(<θ E ) where θ E is approximated from arc positions; Remolina González et al. 2020), and single-halo lens model (M SHM ; Remolina González et al. 2021), against measurements from publicly available detailed lens models (M DLM ) of the same clusters. We use data from the Sloan Giant Arc Survey, the Reionization Lensing Cluster Survey, the Hubble Frontier Fields, and the Cluster Lensing and Supernova Survey with Hubble. We find a scatter of 18.2% (8.2%) with a bias of -7.1% (1.0%) between M corr (<θ arcs ) (M SHM ) and M DLM . Last, we compare the statistical uncertainties measured in this work to those from simulations. This work demonstrates the successful application of these methods to observational data. As the effort to efficiently model the mass distribution of strong lensing galaxy clusters continues, we need fast, reliable methods to advance the field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Spectroscopy of He–Ne afterglow plasma

The afterglow of pulsed low-current discharge in a He–Ne mixture is spectroscopically studied under conditions of competition between the processes of Ne{sub 2}{sup +} and HeNe{sup +} dissociative recombination with electrons, which are the sources of population of excited levels of neon atoms. The behavior of neon spectral lines in the wavelength range of 350–850 nm corresponding to the transitions from the levels of neon atoms of the 2p{sup 5}3p, 2p{sup 5}3d, 2p{sup 5}4p, 2p{sup 5}4d, 2p5{sup 5}s, 2p{sup 5}5d, 2p5{sup 6}s configurations are studied by the multichannel photoncounting method at electron density n{sub e} < 10{sup 11} cm{sup –3} and helium and neon pressures P{sub He} = 38 Torr and P{sub Ne} ≈ 10{sup -5}p{sub He} Distributions of recombination fluxes and population over excited states of the neon atom formed in the afterglow by homo- and heteronuclear ions are found. The data obtained show that vibrationally excited molecular ions make no noticeable contribution to the spectrum of decaying He–Ne plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Multi-Agent Hierarchical Deep Reinforcement Learning for HVAC Control With Flexible DERs

As electricity consumption in commercial and residential buildings continues to rise, reducing energy costs presents an increasing challenge. Heating, ventilating, and air-conditioning (HVAC) systems, which typically account for 40%-50% of a building's energy use, are prime targets for energy savings. Intelligent control of HVAC temperature through the exploitation of HVAC load flexibility brings significant potential to reduce energy consumption and electricity expenses. The nonlinear models of HVAC systems challenge traditional control methods, while the uncertainty introduced by HVAC load flexibility complicates distributed energy resource (DER) management using conventional optimal dispatch techniques. In response to these challenges, we propose a hierarchical multi-agent deep reinforcement learning (DRL) approach. The lower-level agents focus on balancing comfort and energy conservation, while the upper-level DRL agents optimize the use of DERs to reduce peak demand based on the control outcomes of the HVAC by the lower-level agents. Here, in the upper-level agents, we incorporate a multi-agent structure based on ensemble learning, which acts based on historical and current data without relying on precise load forecasting to address the delayed rewarding issue in DRL. This allows for the effective reduction of energy costs. The proposed method is tested using a real-world microgrid comprising 413 buildings in Southern California, and the results demonstrate that our approach can significantly reduce overall electricity bills while ensuring the comfort of consumers and residents.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Spatial distribution of the plasma parameters in the RF negative ion source prototype for fusion

A numerical model, based on the fluid plasma theory, has been used for description of the spatial distribution of the plasma parameters (electron density and temperature, plasma potential as well as densities of the three types of positive hydrogen ions) in the IPP prototype RF negative hydrogen ion source. The model covers the driver and the expansion plasma region of the source with their actual size and accounts for the presence of the magnetic filter field with its actual value and location as well as for the bias potential applied to the plasma grid. The obtained results show that without a magnetic filter the two 2D geometries considered, respectively, with an axial symmetry and a planar one, represent accurately the complex 3D structure of the source. The 2D model with a planar symmetry (where the E×B and diamagnetic drifts could be involved in the description) has been used for analysis of the influence, via the charged-particle and electron-energy fluxes, of the magnetic filter and of the bias potential on the spatial structure of the plasma parameters in the source. Benchmarking of results from the code to experimental data shows that the model reproduces the general trend in the axial behavior of the plasma parameters in the source.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Preliminary result of P-wave speed tomography beneath North Sumatera region

The structure of P-wave speed beneath the North Sumatra region was determined using P-wave arrival times compiled by MCGA from time periods of January 2009 to December 2012 combining with PASSCAL data for February to May 1995. In total, there are 2,246 local earthquake events with 10,666 P-wave phases from 63 stations seismic around the study area. Ray tracing to estimate travel time from source to receiver in this study by applying pseudo-bending method while the damped LSQR method was used for the tomographic inversion. Based on assessment of ray coverage, earthquakes and stations distribution, horizontal grid nodes was set up of 30×30 km2 for inside the study area and 80×80 km2 for outside the study area. The tomographic inversion results show low Vp anomaly beneath Toba caldera complex region and around the Sumatra Fault Zones (SFZ). These features are consistent with previous study. The low Vp anomaly beneath Toba caldera complex are observed around Mt. Pusuk Bukit at depths of 5 km down to 100 km. The interpretation is these anomalies may be associated with ascending hot materials from subduction processes at depths of 80 km down to 100 km. The obtained Vp structure from local tomography will give valuable information to enhance understanding of tectonic and volcanic in this study area.

58 GEOSCIENCES↗
DOE OSTI2017

Titanium Alloys Thin Sheet Welding with the Use of Concentrated Solar Energy

The present study deals with the welding of titanium alloys thin sheets 1.3 mm thick, with the use of concentrated solar energy. The experimental part of the work took place at a medium size solar furnace at the installation of the Centre National de la Recherche Scientifique, at Odeillo, in Southern France, where similar and dissimilar defect-free welds of titanium Grades 4 and 6 were achieved, in the butt joint configuration. After the determination of the appropriate welding conditions, the optimum welded structures were examined and characterized microstructurally, by means of light optical microscopy, scanning electron microscopy, and microhardness testing. In addition, test pieces extracted from the weldments were tested under uniaxial tensile loading aiming to the estimation of the strength and the ductility of the joint. The analysis of the experimental results and the recorded data led to the basic concluding remarks which demonstrate increased hardness distribution inside the fusion area and severe loss of ductility, but adequate yield and tensile strength of the welds.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In-depth analysis on parallel processing patterns for high-performance Dataframes

The Data Science domain has expanded monumentally in both research and industry communities during the past decade, predominantly owing to the Big Data revolution. Artificial Intelligence (AI) and Machine Learning (ML) are bringing more complexities to data engineering applications, which are now integrated into data processing pipelines to process terabytes of data. Typically, a significant amount of time is spent on data preprocessing in these pipelines, and hence improving its efficiency directly impacts the overall pipeline performance. The community has recently embraced the concept of Dataframes as the de-facto data structure for data representation and manipulation. However, the most widely used serial Dataframes today (R, pandas) experience performance limitations while working on even moderately large data sets. We believe that there is plenty of room for improvement by taking a look at this problem from a high-performance computing point of view. In a prior publication, we presented a set of parallel processing patterns for distributed dataframe operators and the reference runtime implementation, Cylon. In this paper, we are expanding on the initial concept by introducing a cost model for evaluating the said patterns. Furthermore, we evaluate the performance of Cylon on the ORNL Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Anion ordering, magnetic structure and properties of the vacancy ordered perovskite Ba{sub 3}Fe{sub 3}O{sub 7}F

This article describes a detailed investigation of the crystallographic and magnetic structure of perovskite type Ba{sub 3}Fe{sub 3}O{sub 7}F by a combined analysis of X-ray and neutron powder diffraction data. Complete ordering of vacancies within the perovskite lattice could be confirmed. In addition, the structure of the anion sublattice was studied by means of the valence bond method, which suggested partial ordering of the fluoride ions on two of the six crystallographically different anion sites. Moreover, the compound was found to show G-type antiferromagnetic ordering of Fe moments, in agreement with magnetometric measurements as well as previously recorded {sup 57}Fe Mössbauer spectroscopy data. - Graphical abstract: The vacancy and anion ordered structure of Ba{sub 3}Fe{sub 3}O{sub 7}F is described together with its magnetic properties. - Highlights: • Ba{sub 3}Fe{sub 3}O{sub 7}F possesses a unique vacancy order not found for other perovskite type compounds. • The valence bond method was used to locate oxide and fluoride ions. • Fluoride ions are distributed only on two of the six anion sites in Ba{sub 3}Fe{sub 3}O{sub 7}F. • The compound shows G-type antiferromagnetic ordering of magnetic moments. • The magnetic structure could be refined in one of the maximal magnetic subgroups of the nuclear structure.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Installing heterobimetallic cobalt–aluminum single sites on a metal organic framework support

Here, a heterobimetallic cobalt-aluminum complex was immobilized onto the metal organic framework NU-1000 using a simple solution-based deposition procedure. Characterization data are consistent with a maximum loading of a single Co-Al complex per Zr 6 node of NU-1000. Furthermore, the data support that the Co-Al bimetallic complex is evenly distributed throughout the NU-1000 particle, binds covalently to the Zr6 nodes, and occupies the NU-1000 apertures with the shortest internode distances (~8.5 Å). Heating the anchored Co-Al complex on NU-1000 at 300 °C for 1 h in air completely removes the organic ligand of the complex without affecting the structural integrity of the MOF support. We propose that a Co-Al oxide cluster is formed in place of the anchored complex in NU-1000 during heating. Collectively, the results suggest that well-defined heterobimetallic complexes can be effective precursors for installing two different metals simultaneously onto a MOF support. The CoAl-functionalized NU-1000 samples catalyze the oxidation of benzyl alcohol to benzaldehyde with tert -butyl hydroperoxide as a stoichiometric oxidant. Density functional theory calculations were performed to elucidate the detailed structures of the Co-Al active sites on the Zr 6 -nodes, and a Co-mediated catalytic mechanism is proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cooperative Lanthanide Solvation in an Ionic Liquid for Critical Materials Separations

Effectively separating critical materials, including intra-lanthanide separations, is crucial for meeting growing application demands. Liquid–liquid extraction (LLE) is the industry standard for lanthanide separations, where the selectivity can depend on small changes in metal coordination. In this work, we investigate representative lanthanide Eu coordination with a neutral malonamide extractant in an imidazolium bistriflimide ionic liquid (IL) solvent. Through systematic titrations of the water and extractant and under extraction conditions, we observe surprising cooperative Eu solvation with the IL anion and extractant. Time-resolved fluorescence spectroscopy measurements show strong extractant coordination in water-saturated IL. Lifetime measurements show no water coordination, and extended X-ray fine structure spectroscopy data provide a coordination number of 10. Molecular dynamics simulations confirm this coordination number and reveal IL anion coordination in the final Eu complex, even though it is ordinarily a significantly weaker ligand compared to water. The lack of water in the final extracted complex and IL anion coordination potentially explain the increased extraction in LLE systems using ILs, as evidenced by higher distribution ratios for cation exchange extraction, despite the energetic cost of cation transfer to the aqueous phase. These results highlight the opportunities for tuning metal coordination to drive extraction in unique solvent systems.

Carr, Amanda J.↗