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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods

Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1–20 MeV.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

On the Intensity of Radiation of an Electromagnetic Field by a Rotating Ferroelectric Sphere

It is shown that in the case when the spontaneous polarization vector P{sub 0} and the rotational frequency vector ω of a ferroelectric sphere do not coincide, electromagnetic waves will be radiated. The intensity of the radiation is calculated as a function of the coordinates and time, and the anisotropy of this radiation is proven. The distribution of the intensity of radiation is graphically illustrated in the form of a function of the central distance r.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Characteristics of a Degenerate Neutron Gas in a Magnetic Field with Allowance for the Anomalous Magnetic Moment of the Neutron

General expressions for the dependence of the Fermi energy, pressure, and total energy of a degenerate neutron gas in a magnetic field on the magnitude of the field and the neutron concentration with allowance for the anomalous magnetic moment of the neutron have been obtained in implicit form, and the dependence of these quantities on the field is presented in graphical form for the neutron concentration C = 10{sup 38} cm{sup –3}, which is typical for neutron stars. Analytical estimates of the pressure have been made for the magnitude of the fields possible in neutron stars ~10{sup 17}–10{sup 19} G and this neutron concentration ~10{sup 38} cm{sup –3}, including when the neutron gas is close to its saturated state with preferred orientation of the anomalous magnetic moment of all the neutrons in alignment with the field. It is found that even such fields ~10{sup 17} G have practically no effect on the pressure in comparison with the case when the field is absent, an effect being possible only for В ~ 10{sup 18}–10{sup 19} G. The analytical dependence on the neutron concentration of the corresponding field B{sub S} at which the neutron gas transitions to the saturated state has been found in explicit form. It is established that for B > B{sub S} the indicated characteristics of the neutron gas, and likewise its state, no longer change.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Study of the Influence of Some NEA Orbit Elements on Sizes of Chaotic Zones of Resonances with the Earth and Jupiter

Results of investigation of regular and chaotic motions of near-Earth asteroids (NEAs) in the vicinity of the 1:2 mean motion resonance with the Earth and 2:1 mean motion resonance with Jupiter are discussed in the present work. The resonant zones, constructed from the set of initial values of the semimajor axis and the mean anomaly at some fixed values of other orbital elements, are numerically simulated. By means of the MEGNO parameter, the vicinities of the boundaries of these zones are investigated. Chaotic zones are represented graphically, and the widths of these zones are numerically estimated. The behavior of the resonant and chaotic zones is demonstrated for different values of the eccentricity and inclination.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Exploring the interoperability of remote GPGPU virtualization using rCUDA and directive-based programming models

Directive-based programming models, such as OpenMP, OpenACC, and OmpSs, enable users to accelerate applications by using coprocessors with little effort. These devices offer significant computing power, but their use can introduce two problems: an increase in the total cost of ownership and their underutilization because not all codes match their architecture. Remote accelerator virtualization frameworks address those problems. In particular, rCUDA provides transparent access to any graphic processor unit installed in a cluster, reducing the number of accelerators and increasing their utilization ratio. Joining these two technologies, directive-based programming models and rCUDA, is thus highly appealing. In this work, we study the integration of OmpSs and OpenACC with rCUDA, describing and analyzing several applications over three different hardware configurations that include two InfiniBand interconnections and three NVIDIA accelerators. Our evaluation reveals favorable performance results, showing low overhead and similar scaling factors when using remote accelerators instead of local devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Computationally Efficient Multiscale Neural Networks Applied to Fluid Flow in Complex 3D Porous Media

Abstract The permeability of complex porous materials is of interest to many engineering disciplines. This quantity can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as the simulation domains become less porous or more heterogeneous. Semi-analytical models that rely on averaged structural properties (i.e., porosity and tortuosity) have been proposed, but these features only partly summarize the domain, resulting in limited applicability. On the other hand, data-driven machine learning approaches have shown great promise for building more general models by virtue of accounting for the spatial arrangement of the domains’ solid boundaries. However, prior approaches building on the convolutional neural network (ConvNet) literature concerning 2D image recognition problems do not scale well to the large 3D domains required to obtain a representative elementary volume (REV). As such, most prior work focused on homogeneous samples, where a small REV entails that the global nature of fluid flow could be mostly neglected, and accordingly, the memory bottleneck of addressing 3D domains with ConvNets was side-stepped. Therefore, important geometries such as fractures and vuggy domains could not be modeled properly. In this work, we address this limitation with a general multiscale deep learning model that is able to learn from porous media simulation data. By using a coupled set of neural networks that view the domain on different scales, we enable the evaluation of large ( $$>512^3$$ > 512 3 ) images in approximately one second on a single graphics processing unit. This model architecture opens up the possibility of modeling domain sizes that would not be feasible using traditional direct simulation tools on a desktop computer. We validate our method with a laminar fluid flow case using vuggy samples and fractures. As a result of viewing the entire domain at once, our model is able to perform accurate prediction on domains exhibiting a large degree of heterogeneity. We expect the methodology to be applicable to many other transport problems where complex geometries play a central role.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography

Abstract Depending on the mechanical and thermal energy introduced to a dry sliding interface, the near-surface regions of the mated bodies may undergo plastic deformation. In this work, we use large-scale molecular dynamics simulations to generate “differential computational orientation tomographs” (dCOT) and thus highlight changes to the microstructure near tribological FCC alloy surfaces, allowing us to detect subtle differences in lattice orientation and small distances in grain boundary migration. The analysis approach compares computationally generated orientation tomographs with their undeformed counterparts via a simple image analysis filter. We use our visualization method to discuss the acting microstructural mechanisms in a load- and time-resolved fashion, focusing on sliding conditions that lead to twinning, partial lattice rotation, and grain boundary-dominated processes. Extracting and laterally averaging the color saturation value of the generated tomographs allows us to produce quantitative time- and depth-resolved maps that give a good overview of the progress and severity of near-surface deformation. Corresponding maps of the lateral standard deviation in the color saturation show evidence of homogenization processes occurring in the tribologically loaded microstructure, frequently leading to the formation of a well-defined separation between deformed and undeformed regions. When integrated into a computational materials engineering framework, our approach could help optimize material design for tribological and other deformation problems. Graphic Abstract .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modified DHTT Equipment for Crystallization Studies of Mold Slags

The double hot thermocouple technique (DHTT) enables simulations of the temperature gradient at near-service conditions during continuous casting of steel. With the equipment applied so far, a rectangular slag film of even thickness often cannot be achieved. Further, the minimum temperature frequently lies within the slag film. Modified equipment can avoid these disadvantages via the following design features. The entire furnace chamber is heated to the selected temperature of the cold wire, and the minimum temperature is not located within the slag film. Furthermore, the shape of the heating wire is improved, which enables mounting of a thin, rectangular slag film between four platinum wires. This modification allows for investigations on transparent and translucent slags. So far, the results from DHTT investigations were represented via snapshots of the samples at certain experimental times. Therefore, appropriate methods for the graphical representation of the results were suggested: the maximum crystallinity, the time related to certain crystallinities with a dependence on the position within the slag film, and the crystal growth rate. The CaO-MgO-Al{sub 2}O{sub 3}-SiO{sub 2} slag investigated with this equipment was mineralogically examined additionally, and based on thermodynamic calculations, the allocation of temperatures to certain positions within the crystallized slag film was possible.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Localized Corrosion on Fatigue–Crack Growth in 2524-T3 and 2198-T851 Aluminum Alloys Used as Aircraft Materials

Corrosion and fatigue of aluminum alloys are major issues for the in-service life assessment of aircraft structures and for the management of aging air fleets. The aim of this work was to evaluate the effect of localized corrosion on fatigue crack growth (FCG) resistance of the AA2198-T851 Al-Li alloy (Solution Heat Treated, Cold Worked, and Artificially Aged), comparing it with the FCG resistance of AA2524-T3 (Solution Heat Treated and Cold Worked), considering the effect of seawater fog environment. Before fatigue tests, the corrosion behavior of 2198-T851 and 2524-T3 aluminum alloys was verified using open circuit potential and potentiodynamic polarization techniques. Fatigue in air and corrosion fatigue tests were performed applying a stress ratio (R) of 0.1, 15 Hz (air) and 0.1 Hz (seawater fog) frequencies, using a sinusoidal waveform in all cases. The results showed that the localized characteristics of the 2198-T851 and 2524-T3 aluminum alloys are essentially related to the existence of intermetallic compounds, which, due to their different nature, may be cathodic or anodic in relation to the aluminum matrix. The corrosive medium has affected the FCG rate of both aluminum alloys, in a quite similar way. Graphical Abstract: .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of Corrosion Behavior of Ti/TiN Multilayers on Al7075 Deposited by High-Vacuum Magnetron Sputtering in 3.5% NaCl Solution

Although Al 7075 has many favorable mechanical properties such as the large strength-to-weight ratio, the relatively poor corrosion resistance has restricted industrial applications. In this work, Ti/TiN as hard multilayered and nanostructured coatings are deposited on the relatively soft Al 7075 structure by high-vacuum radio-frequency magnetron sputtering and the phase, structure, and morphology are investigated in details. The corrosion behavior is evaluated by electrochemical impedance spectroscopy in 3.5% NaCl at a pH of 7.5 for 1, 6, 12, 24, 36, 48, 60, and 72 h. At time points of 1, 6, 12, and 24 h, primary oxide layers and double layers are formed, but the corrosive medium penetrates the primary titanium nitride columnar structure. At longer time points of 24, 36, 48, 60, and 72 h, formation of stronger oxide and double layers leads to better corrosion resistance which is 14.8 times better than that observed from the uncoated substrate after immersion for 36 h. According to R{sub ct}, the corrosion resistances of the short and long immersion groups are 808.5-1984 and 808.5-1248 kΩ cm{sup 2}, respectively, thereby confirming the effectiveness of the Ti/TiN coating against corrosion in comparison with the corrosion resistance of 84.3 kΩ cm{sup 2} observed from the uncoated Al 7075. The smallest corrosion resistance of 808.5 kΩ cm{sup 2} observed at the time point of 24 h is 9.6 times that of the uncoated substrate. Graphical Abstract: A 1.4-µm-thick Ti/TiN hard nanostructured coating comprising six layers is deposited on the relatively soft Al 7075 substrate by high-vacuum radio-frequency magnetron sputtering at 100 °C. The first layer of the intermediate Ti layer cannot improve the corrosion resistance of the TiN super hard coating with a columnar structure. The second and third intermediate Ti layers play an important role in improving the corrosion resistance of Al 7075 by obstructing defects and coating damage from aggressive Cl{sup −} ions and penetration of water. The mechanism involves self-healing of defects by oxide formation and Warburg resistance by diffusion control. .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Prediction and Computation of Corrosion Rates of A36 Mild Steel in Oilfield Seawater

The parameters which primarily control the corrosion rate and life of steel structures are several and they vary across the different ocean and seawater as well as along the depth. While the effect of single parameter on corrosion behavior is known, the conjoint effects of multiple parameters and the interrelationship among the variables are complex. Millions sets of experiments are required to understand the mechanism of corrosion failure. Statistical modeling such as ANN is one solution that can reduce the number of experimentation. ANN model was developed using 170 sets of experimental data of A35 mild steel in simulated seawater, varying the corrosion influencing parameters SO{sub 4}{sup 2−}, Cl{sup −}, HCO{sub 3}{sup −},CO{sub 3}{sup 2−}, CO{sub 2}, O{sub 2}, pH and temperature as input and the corrosion current as output. About 60% of experimental data were used to train the model, 20% for testing and 20% for validation. The model was developed by programming in Matlab. 80% of the validated data could predict the corrosion rate correctly. Corrosion rates predicted by the ANN model are displayed in 3D graphics which show many interesting phenomenon of the conjoint effects of multiple variables that might throw new ideas of mitigation of corrosion by simply modifying the chemistry of the constituents. The model could predict the corrosion rates of some real systems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Theoretical Assessment on the Phase Transformation Kinetic Pathways of Multi-component Ti Alloys: Application to Ti-6Al- 4 V

Here we present our theoretical assessment of the kinetic pathways during phase transformations of multi-component Ti alloys. Employing the graphical thermodynamic approach and an integrated free energy function based on the realistic thermodynamic database and assuming that a displacive structural transformation occurs much faster than long-range diffusional processes, we analyze the phase stabilities of Ti-6Al -4 V (Ti-6wt.%Al -4 wt.%V). Our systematic analyses predict a variety of possible kinetic pathways for β to (α + β) transformations leading to different types of microstructures under various heat treatment conditions. In addition, the possibility of unconventional kinetic pathways is discussed. Lastly, we also briefly discuss the application of our approach to general multicomponent/multiphase alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interactive Exploration of High-Dimensional Phase Diagrams

High-dimensional thermodynamic phase stability databases are becoming increasingly common due to the convergence of three recent trends: (i) the widespread interest in so-called “high-entropy” alloys, (ii) the availability of high-throughput computational assessments of phase stability in broad composition spaces and (iii) the ongoing development of ever-increasingly broad, multicomponent, multiphase CALPHAD databases. Although automated computational tools can readily process such high-dimensional data, scientists are often unable to visualize the relevant phase relations, an ability that is crucial to gaining an intuitive understanding of the stability constraints governing materials design. The present work addresses this need by providing algorithms that enable the interactive exploration of phase equilibria in high-dimensional spaces. These algorithms concentrate the complex nonlinear nonsmooth optimization needed into a preprocessing step that generates a large number of high-dimensional yet elementary graphical primitives. Furthermore, these primitives can then be cross-sectioned to yield 3-dimensional views in a computationally efficient manner that enables an interactive exploration of high-dimensional spaces. All of these operations are highly parallelizable, thus facilitating scaling of this method to large data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Can synthetic lethality approach be used with DNA repair genes for primary and secondary MDS?

Cancer-specific defects in DNA repair pathways create the opportunity to employ synthetic lethality approach. Recently, GEMA (gene expression and mutation analysis) approach detected insufficient expression of BRCA or NHEJ (non-homologous end joining) to predict PARP inhibitors response. We evaluated a possible role of DNA repair pathways using gene expression of single-strand break (XPA, XPC, XPG/ERCC5, CSA/ERCC8, and CSB/ERCC6) and double-strand break (ATM, BRCA1, BRCA2, RAD51, XRCC5, XRCC6, LIG4) in 92 patients with myelodysplastic syndrome (73 de novo, 9 therapy-related (t-MDS). Therapy-related MDS (t-MDS) demonstrated a significant downregulation of axis BRCA1-BRCA2-RAD51 comparing to normal controls (p = 0.048, p = 0.001, p = 0.001). XRCC6 showed significantly low expression in de novo MDS comparing to controls (p = 0.039) and for patients who presented chromosomal abnormalities (p = 0.047). Downregulation of LIG4 was consistently associated with poor prognostic markers in de novo MDS (hemoglobin < 8 g/dL (p = 0.040), neutrophils < 800/mm{sup 3} (p < 0.001), patients with excess of blasts (p = 0.001), very high (p = 0.002)/high IPSS-R (p = 0.043) and AML transformation (p < 0.001). We also performed an evaluation of GEPIA Database in 30 cancer types and detected a typical pattern of downregulation as here presented in primary or secondary MDS. All these results suggest synthetic lethality approach can be tested with DNA repair genes (beyond that of BRCA1/2 status) for de novo and therapy-related myelodysplastic syndrome and may encourage clinical trials evaluating the use of PARP1 inhibitors in MDS. Graphic Abstract: .

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Electron microscopy holdings of the Protein Data Bank: the impact of the resolution revolution, new validation tools, and implications for the future

Abstract As a discipline, structural biology has been transformed by the three-dimensional electron microscopy (3DEM) “Resolution Revolution” made possible by convergence of robust cryo-preservation of vitrified biological materials, sample handling systems, and measurement stages operating a liquid nitrogen temperature, improvements in electron optics that preserve phase information at the atomic level, direct electron detectors (DEDs), high-speed computing with graphics processing units, and rapid advances in data acquisition and processing software. 3DEM structure information (atomic coordinates and related metadata) are archived in the open-access Protein Data Bank (PDB), which currently holds more than 11,000 3DEM structures of proteins and nucleic acids, and their complexes with one another and small-molecule ligands (~ 6% of the archive). Underlying experimental data (3DEM density maps and related metadata) are stored in the Electron Microscopy Data Bank (EMDB), which currently holds more than 21,000 3DEM density maps. After describing the history of the PDB and the Worldwide Protein Data Bank (wwPDB) partnership, which jointly manages both the PDB and EMDB archives, this review examines the origins of the resolution revolution and analyzes its impact on structural biology viewed through the lens of PDB holdings. Six areas of focus exemplifying the impact of 3DEM across the biosciences are discussed in detail (icosahedral viruses, ribosomes, integral membrane proteins, SARS-CoV-2 spike proteins, cryogenic electron tomography, and integrative structure determination combining 3DEM with complementary biophysical measurement techniques), followed by a review of 3DEM structure validation by the wwPDB that underscores the importance of community engagement.

Burley, Stephen K. (ORCID:0000000224879713)↗
DOE OSTI2017

Acquisition of Real-Time Operation Analytics for an Automated Serial Sectioning System

Mechanical serial sectioning is a highly repetitive technique employed in metallography for the rendering of 3D reconstructions of microstructure. While alternate techniques such as ultrasonic detection, micro-computed tomography, and focused ion beam milling have progressed much in recent years, few alternatives provide equivalent opportunities for comparatively high resolutions over significantly sized cross-sectional areas and volumes. To that end, the introduction of automated serial sectioning systems has greatly heightened repeatability and increased data collection rates while diminishing opportunity for mishandling and other user-introduced errors. Unfortunately, even among current, state-of-the-art automated serial sectioning systems, challenges in data collection have not been fully eradicated. Therefore, this paper highlights two specific advances to assist in this area; a non-contact laser triangulation method for assessment of material removal rates and a newly developed graphical user interface providing real-time monitoring of experimental progress. Furthermore, both are shown to be helpful in the rapid identification of anomalies and interruptions, while also providing comparable and less error-prone measures of removal rate over the course of these long-term, challenging, and innately destructive characterization experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Graph Theory-Based Automated Twin Recognition Technique for Electron Backscatter Diffraction Analysis

Abstract The present article introduces a new software, Microstructure Evaluation Tool for Interface Statistics (METIS), that performs high-throughput microstructure statistical analysis from electron backscatter diffraction maps. Emphasis is placed on the detection of twin domains in hexagonal close-packed metals. The numerical framework on which METIS is built leverages graph theory, group structures, and associated numerical algorithms to automatically detect twins and unravel both their intrinsic characteristics features and those pertaining to their interactions. The proposed graphical interface allows for the detection and correction of unlikely twin/parent associations rendering the approach applicable to highly deformed microstructures. Twin statistics and microstructural data are classified and saved in a relational database that can be interrogated via either GUI or SQL requests to reveal a wide spectrum of features of the microstructure. Illustration of the approach is performed in the case of zirconium.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Comparative Study of Layer Heating and Continuous Heating Methods on Prediction Accuracy of Residual Stresses in Selective Laser Melted Tube Samples

Thermal distortion and residual stresses are two important factors that affect the quality and reliability of steel parts manufactured by laser powder bed fusion (LPBF) processes. A cost-effective model for evaluation of those heat effects is needed to refine the manufacturing process and provides insights into the product design and heat treatment. In this study, the layer heating method and sophisticated track-layer scanning method were applied to simulate the thermo-mechanical response of IN625 tube parts built by LPBF. Based on the similarity of temperature field in each layer deposit, a swept mesh was constructed to perform the thermal analysis for top layer, with the rest of layers referring to the temperature by node number offsetting. A novel explicit finite element analysis code accelerated by graphics processing unit was used for the massive-element numerical analysis. The computational accuracy and efficiency of the layer heating and track-layer scanning methods were compared in detail. It is shown that layer heating method can efficiently capture the pattern of stress distribution with reasonable accuracy in stress magnitude. The grouped track-layer scanning method can predict the residual stress and strain more accurately at a higher cost (5 ~ 10×). The elastic strain distribution was compared with the measurement by X-ray diffraction, confirming the accuracy of residual stress prediction.

36 MATERIALS SCIENCE↗