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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Incremental triangulation by way of edge swapping and local optimization

This document is intended to serve as an installation, usage, and basic theory guide for the two dimensional triangulation software 'HARLEY' written for the Silicon Graphics IRIS workstation. This code consists of an incremental triangulation algorithm based on point insertion and local edge swapping. Using this basic strategy, several types of triangulations can be produced depending on user selected options. For example, local edge swapping criteria can be chosen which minimizes the maximum interior angle (a MinMax triangulation) or which maximizes the minimum interior angle (a MaxMin or Delaunay triangulation). It should be noted that the MinMax triangulation is generally only locally optical (not globally optimal) in this measure. The MaxMin triangulation, however, is both locally and globally optical. In addition, Steiner triangulations can be constructed by inserting new sites at triangle circumcenters followed by edge swapping based on the MaxMin criteria. Incremental insertion of sites also provides flexibility in choosing cell refinement criteria. A dynamic heap structure has been implemented in the code so that once a refinement measure is specified (i.e., maximum aspect ratio or some measure of a solution gradient for the solution adaptive grid generation) the cell with the largest value of this measure is continually removed from the top of the heap and refined. The heap refinement strategy allows the user to specify either the number of cells desired or refine the mesh until all cell refinement measures satisfy a user specified tolerance level. Since the dynamic heap structure is constantly updated, the algorithm always refines the particular cell in the mesh with the largest refinement criteria value. The code allows the user to: triangulate a cloud of prespecified points (sites), triangulate a set of prespecified interior points constrained by prespecified boundary curve(s), Steiner triangulate the interior/exterior of prespecified boundary curve(s), refine existing triangulations based on solution error measures, and partition meshes based on the Cuthill-McKee, spectral, and coordinate bisection strategies.

Wiltberger, N. Lyn↗
NASA NTRS2003

Bio-Organic Nanotechnology: Using Proteins and Synthetic Polymers for Nanoscale Devices

While the ability of proteins to self-assemble makes them powerful tools in nanotechnology, in biological systems protein-based structures ultimately depend on the context in which they form. We combine the self-assembling properties of synthetic diblock copolymers and proteins to construct intricately ordered, three-dimensional polymer protein structures with the ultimate goal of forming nano-scale devices. This hybrid approach takes advantage of the capabilities of organic polymer chemistry to build ordered structures and the capabilities of genetic engineering to create proteins that are selective for inorganic or organic substrates. Here, microphase-separated block copolymers coupled with genetically engineered heat shock proteins are used to produce nano-scale patterning that maximizes the potential for both increased structural complexity and integrity.

Molnar, Linda K.↗
NASA NTRS2007

Simulations of Boundary-Layer Transition

For incompressible benchmark flows, we have demonstrated the capability of the parabolized stability equations (PSE) to simulate the transition process in excellent agreement with microscopic experiments and direct Navier-Stokes simulations at modest computational cost. Encouraged by these results, we have developed the PSE methodology of three-dimensional boundary-layers in general curvilinear coordinates for the range from low to hypersonic speeds, and for both linear and nonlinear problems. For given initial and boundary conditions, the approach permits simulations from receptivity through linear and secondary instabilities into the late stages of transition where significant changes in skin friction and heat transfer coefficients occur. We have performed transition simulations for a variety of two- and three-dimensional similarity solutions and for realistic flows over swept wings at subsonic and supersonic speeds, the pressure ans suction side of turbine blades at low and medium turbulence levels, and over a blunt cone at Mach number Ma = 8. We present selected results for different transition mechanisms with emphasis on the late stage of transition and the evolution of wall-shear stress and heat transfer.

Herbert, Thorwald↗
NASA NTRS2014

Assessment of Shape Memory Alloys - From Atoms To Actuators - Via In Situ Neutron Diffraction

As shape memory alloys (SMAs) become an established actuator technology, it is important to identify the fundamental mechanisms responsible for their performance by understanding microstructure performance relationships from processing to final form. Yet, microstructural examination of SMAs at stress and temperature is often a challenge since structural changes occur with stress and temperature and microstructures cannot be preserved through quenching or after stress removal, as would be the case for conventional materials. One solution to this dilemma is in situ neutron diffraction, which has been applied to the investigation of SMAs and has offered a unique approach to reveal the fundamental micromechanics and microstructural aspects of bulk SMAs in a non-destructive setting. Through this technique, it is possible to directly correlate the micromechanical responses (e.g., internal residual stresses, lattice strains), microstructural evolutions (e.g., texture, defects) and phase transformation properties (e.g., phase fractions, kinetics) to the macroscopic actuator behavior. In this work, in situ neutron diffraction was systematically employed to evaluate the deformation and transformation behavior of SMAs under typical actuator conditions. Austenite and martensite phases, yield behavior, variant selection and transformation temperatures were characterized for a polycrystalline NiTi (49.9 at. Ni). As the alloy transforms under thermomechanical loading, the measured textures and lattice plane-level variations were directly related to the cyclic actuation-strain characteristics and the dimensional instability (strain ratcheting) commonly observed in this alloy. The effect of training on the shape memory characteristics of the alloy and the development of two-way shape memory effect (TWSME) were also assessed. The final conversion from a material to a useful actuator, typically termed shape setting, was also investigated in situ during constrained heatingcooling and subsequent shape recovery experiments. Neutron diffraction techniques are also being applied to the investigation of novel high temperature SMAs with the objective of designing alloys with better stability, higher transition temperatures and ultimately superior durability.

Shape Memory Alloys↗
NASA NTRSDate not supplied

The Satellite Flythrough and Reconstruction Softwares at CCMC

The next-generation of model data visualization to be offered at the Community Coordinated Modeling Center (CCMC) will be based on Kamodo, an open source python package. To increase the usefulness of our services, we are also developing new capabilities based on this software, called the satellite flythrough and the reconstruction tools, to be offered both as packages for offline analysis and through an online interface (coming soon). The satellite flythrough software ‘flies’ a satellite trajectory, whether real or imaginary, through either model data hosted at CCMC or on a personal machine. This service greatly simplifies the complexity of users’ access to model data, abstracting away the time-consuming details of model data formats and interpolation. We demonstrate execution times of a few seconds to a few minutes for several example flythroughs of a trajectory stretching over a few days, depending on the parameters chosen. We also demonstrate a reconstruction tool built on top of the satellite flythrough software, for use with mission planning and model-data comparisons. This tool, based on reconstructions provided for the GDC Science and Technology Definition Team, converts multiple, simultaneous satellite flythroughs into two-dimensional reconstructions. The reconstruction tool provides a software capability for satellite constellations to determine how many satellites are needed and in what configuration to resolve the desired features in the model data. Both tools are currently available through GitHub for a selection of CCMC-hosted ITM models. Finally, we present initial results from work in progress and plans for future work, including an expansion of the reconstruction tool to provide 3D reconstruction capabilities and a line-of-sight calculation tool.

software, python↗
NASA NTRSDate not supplied

Numerical Simulations of A Conceptual MSR-EES Shoulder Recession

The present study demonstrates our in-house material response solver, Icarus's capability to simulate the ablative conditions, including pyrolysis effects due to the interaction between hypersonic boundary layers and the thermal protection system (TPS). A conceptual aeroshell shoulder design, which undergoes mission-relevant flow and material conditions, is selected for the demonstration purpose. LAURA, a structured flow solver, is used to solve flow around the shoulder at several trajectory points of a flight path. The aerothermal dataset obtained from LAURA is used to enforce boundary conditions on the aeroshell wall to simulate ablation processes. The two-layered material system is stacked with HEEET (TPS) and Aluminum (actual material). A set of base parameters, such as the angle of material orientation with respect to the flow direction, convective heat-transfer co-efficient, and aerothermal boundary conditions on the rear end of the HEEET material layer, is selected to conduct a base-case simulation. A small amount of recession was observed, indicating that the design should be fine to go through the selected flow and material conditions. Furthermore, the parameters mentioned above are individually altered and are observed to affect the shoulder design's recession compared to the base case. Verification of our Icarus setup was also carried out using a one-dimensional grid and FIAT, a one-dimensional material-response solver, to build credibility for our results. As the current work is an uncoupled fluid-material-response simulation, a local sharp mesh deformation in the recessed surface near the shoulder corner is observed.

Prakash Shrestha↗
DOE OSTI2016

Compositions and methods for direct capture of organic materials from process streams

A particulate magnetic nanostructured solid sorbent (MNSS) material is described herein. The particles of the MNSS comprise a plurality of tethered nanoparticles. The nanoparticles are tethered together by substantially linear hydrocarbon chains, a poly(alkylene oxide) chains, or a combination thereof connecting the nanoparticles in a three-dimensional elastic network with the nanoparticles as junctions of the network having junction functionality of about 2.1 to about 6. The surfaces of at least some of the nanoparticles comprise a polymerized siloxane bearing at least one sorption-aiding substituent selected from a hydrophilic group and a lipophilic group. The plurality of nanoparticles is made up of superparamagnetic nanoparticles or a combination of superparamagnetic and non-magnetic nanoparticles. The individual superparamagnetic nanoparticles comprise a passivating metal oxide coating around a core comprising at least one nanocrystalline metal or alloy having ferromagnetic or ferrimagnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Methods and systems for generating a continuous helical tool path for parts having multiple central axes

A computer-implemented method for generating a continuous helical tool path for forming a part having a plurality of central axes is provided. The method includes performing a tool path algorithm modeling and a tool path algorithm execution using a computer system. The tool path algorithm modeling includes defining a starting point location within a computer-generated three-dimensional part geometry model, defining a vector, defining a helix, defining a sweeping surface three-dimensional geometry element, and generating an intersection curve from tracing a continuous curved line of an intersection between the sweeping surface geometry element and the part geometry model. The tool path algorithm execution includes defining data for a forming tool stylus, selecting the intersection curve as a guiding element for the forming tool stylus, and generating the continuous helical tool path for the forming tool stylus. The continuous helical tool path includes a forming tool stylus centerline path in graphical space.

42 ENGINEERING↗
DOE OSTI2018

Guide to Nondestructive Evaluation Techniques

Nondestructive evaluation (NDE), alternately known as nondestructive examination (NDE), (commonly used within the nuclear industry), nondestructive testing (NDT) (commonly used in the aerospace and petrochemical industry), and nondestructive inspection (NDI) (commonly used within the military), are as the name implies test and assessment technologies designed to detect and characterize components without damaging or compromising the component’s ability to perform its design function. The most common application is detection of flaws caused either by manufacturing anomalies, service or environmental stresses, or natural material aging. More generally, applications may include estimation of mechanical and material properties, stress/strain, and dynamic response behavior. Post-manufacturing inspections frequently enjoy unfettered access to the component or part that may allow more thorough examinations, while in-service examinations after components have been in use may impose severe access limitations for in-situ testing. If flaws are detected, they must then be evaluated relative to their size, location, growth rate, growth mechanism, and likelihood that they are or will become a liability to the component’s function or performance. NDE is comprised of a large family of specific test disciplines including visual inspection, dimensional metrology, ultrasound, radiography, penetrant test, magnetic particle test, leak test, eddy current tests, potential drop tests, flash and vibro thermography, shearography, acoustic emissions, and many other methods. This section provides discussion on general NDE science and considerations for specific technique selection.

nondestructive, examination, inspection, NDE, NDT↗
DOE OSTI2026

Measurement of the muon neutrino charged-current mesonless cross section in the NOvA near detector

NOvA is a long-baseline accelerator neutrino experiment at Fermilab. Its physics goals include precision neutrino oscillation measurements, neutrino interaction cross-section measurements and beyond Standard Model explorations. We present a measurement of muon neutrino charged-current cross section with zero mesons in the final state at the NOvA near detector. This measurement is performed as a function of the kinematics of the final state muon. Our chosen interaction channel is especially sensitive to quasielastic and meson exchange current interactions and it provides handles for constraining the cross section systematic uncertainties in oscillation analyses in present and future experiments. For particle identification, we use a convolutional neural network (CNN) trained on individual particles simulated in the NOvA Near detector. This allows us to select the desired signal while reducing the potential bias from neutrino interaction modeling. We study strategies for constraining the remaining charged-pion background via Michel electron information in a template fitting approach. The main experimental result is a two-dimensional differential cross section as a function of final-state muon kinetic energy and polar angle. The parameters of this measurement, including binning and unfolding, were optimized to reduce the expected systematic uncertainty in the total cross section. The final result shows good agreement with the main GENIE-based simulation framework that was independently fine-tuned in NOvA. We finally propose improvements and subsequent steps that build on this analysis and further dissect the final states of neutrino interactions. This work has been supported by US DOE grant DE-SC0015684.

Sánchez Falero, Sebastián Jesús [Iowa State U.]↗
DOE OSTI2023

Structuring Nutrient Yields throughout Mississippi/Atchafalaya River Basin Using Machine Learning Approaches

To minimize the eutrophication pressure along the Gulf of Mexico or reduce the size of the hypoxic zone in the Gulf of Mexico, it is important to understand the underlying temporal and spatial variations and correlations in excess nutrient loads, which are strongly associated with the formation of hypoxia. This study’s objective was to reveal and visualize structures in high-dimensional datasets of nutrient yield distributions throughout the Mississippi/Atchafalaya River Basin (MARB). For this purpose, the annual mean nutrient concentrations were collected from thirty-three US Geological Survey (USGS) water stations scattered in the upper and lower MARB from 1996 to 2020. Eight surface water quality indicators were selected to make comparisons among water stations along the MARB over the past two decades. Principal component analysis (PCA) was used to comprehensively evaluate the nutrient yields across thirty-three USGS monitoring stations and identify the major contributing nutrient loads. The results showed that all samples could be analyzed using two main components, which accounted for 81.6% of the total variance. The PCA results showed that yields of orthophosphate (OP), silica (SI), nitrate–nitrites (NO 3 -NO 2 ), and total suspended sediment (TSS) are major contributors to nutrient yields. It also showed that land-planted crops, density of population, domestic and industrial discharges, and precipitation are fundamental causes of excess nutrient loads in MARB. These factors are of great significance for the excess nutrient load management and pollution control of the Mississippi River. It was found that the average nutrient yields were stable within the sub-MARB area, but the large nitrogen yields in the upper MARB and the large phosphorus yields in the lower MARB were of great concern. t-distributed stochastic neighbor embedding (t-SNE) revealed interesting nonlinear and local structures in nutrient yield distributions. Clustering analysis (CA) showed the detailed development of similarities in the nutrient yield distribution. Moreover, PCA, t-SNE, and CA showed consistent clustering results. This study demonstrated that the integration of dimension reduction techniques, PCA, and t-SNE with CA techniques in machine learning are effective tools for the visualization of the structures of the correlations in high-dimensional datasets of nutrient yields and provide a comprehensive understanding of the correlations in the distributions of nutrient loads across the MARB.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Dosimetric comparison of helical tomotherapy, intensity-modulated radiation therapy, volumetric-modulated arc therapy, and 3-dimensional conformal therapy for the treatment of T1N0 glottic cancer

Various radiotherapy planning methods for T1N0 laryngeal cancer have been proposed to decrease normal tissue toxicity. We compare helical tomotherapy (HT), linac-based intensity-modulated radiation therapy (IMRT), volumetric-modulated arc therapy (VMAT), and 3-D conformal radiotherapy (3D-CRT) techniques for T1N0 laryngeal cancer. Overall, 10 patients with T1N0 laryngeal cancer were selected and evaluated. Furthermore, 10 radiotherapy treatment plans have been created for all 10 patients, including HT, IMRT, VMAT, and 3D-CRT. IMRT, VMAT, and HT plans vs 3D-CRT plans consistently provided superior planning target volume (PTV) coverage. Similar target coverage was observed between the 3 IMRT modalities. Compared with 3D-CRT, IMRT, HT, and VMAT significantly reduced the mean dose to the carotid arteries. VMAT resulted in the lowest mean dose to the submandibular and thyroid glands. Compared with 3D-CRT, IMRT, HT, and VMAT significantly increased the maximum dose to the spinal cord It was observed that the 3 IMRT modalities studied showed superior target coverage with less variation between each plan in comparison with 3D-CRT. The 3D-CRT plans performed better at the D{sub max} of the spinal cord. Clinical investigation is warranted to determine if these treatment approaches would translate into a reduction in radiation therapy–induced toxicities.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Two-dimensional spectra of electron collisions with acrylonitrile and methacrylonitrile reveal nuclear dynamics

Detailed experimental information on the motion of a nuclear packet on a complex (resonant) anion potential surface is obtained by measuring 2-dimensional (2D) electron energy loss spectra. The cross section is plotted as a function of incident electron energy, which determines which resonant anion state is populated, i.e., along which normal coordinate the wave packet is launched, and of the electron energy loss, which reveals into which final states each specific resonant state decays. The 2D spectra are presented for acrylonitrile and methacrylonitrile, at the incident energy range 0.095-1.0 eV, where the incoming electron is temporarily captured in the lowest π{sup ∗} orbital. The 2D spectra reveal selectivity patterns with respect to which vibrations are excited in the attachment and de-excited in the detachment. Further insight is gained by recording 1D spectra measured along horizontal, vertical, and diagonal cuts of the 2D spectrum. The methyl group in methacrylonitrile increases the resonance width 7 times. This converts the sharp resonances of acrylonitrile into boomerang structures but preserves the essence of the selectivity patterns. Selectivity of vibrational excitation by higher-lying shape resonances up to 8 eV is also reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2020

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Spontaneous Formation of 1D Pattern in Monolayer VSe 2 with Dispersive Adsorption of Pt Atoms for HER Catalysis

Creation of functional patterns in two-dimensional (2D) materials provides opportunities to extend their potential for applications. Transition-metal dichalcogenides (TMDCs) are suitable 2D materials for pattern generation because of properties including alterable polymorphic phases, easy chalcogen-vacancy formation, metal-atom insertion, and alloying. Such patterning can be used for selective functionalization. Here we report the spontaneous formation of long-range, well-ordered 1D patterns in monolayer vanadium diselenide (VSe 2 ) by a single annealing stage during growth. Atomic-resolution images in real space combined with density-functional-theory (DFT) calculations reveal the 1D features of patterned VSe 2 . Further experimental characterization of the intermediate states in the growth process confirm the spontaneous formation of the 1D pattern by annealing-induced Se-deficient linear defects. The 1D pattern can be reversibly transformed to homogenous VSe 2 monolayer by reintroducing Se atoms. Moreover, additional experiments demonstrate that a dispersive deposition of Pt atoms along the 1D structures of patterned VSe 2 is achieved, while DFT calculations find that their catalytic activity for hydrogen evolution reaction (HER) is as good as that of Pt surfaces. Further, the formation of long-range, well-ordered 1D patterns not only demonstrates an effective way of dimension modulation in 2D materials but also enriches the potential of intrinsically patterned 2D materials for promising catalytic activities.

Chemical structure↗
NASA NTRS1993

Spanwise scale selection in plane mixing layers

Direct numerical simulations of temporally evolving plane mixing layers undergoing as many as three pairings have been examined for evidence of spanwise scale change. All simulations were begun from a few low-wavenumber disturbances, usually derived from linear stability theory, in addition to the mean velocity. The amplitude of the initial three-dimensional disturbances varied from infinitesimal to large enough to trigger a rapid transition to turbulence. The time required for a change of characteristic spanwise scale with infinitesimal three-dimensional disturbances was found to be very long, requiring three or more pairings to complete a doubling of the spanwise scale. Stronger three-dimensionality can produce more rapid scale changes, but it is also likely to trigger transition to turbulence. No evidence was found for a change from an organized array of rib vortices at one spanwise scale to a similar array at a larger spanwise scale.

Rogers, Michael M.↗
DOE OSTI2013

ON THE ANISOTROPY IN EXPANSION OF MAGNETIC FLUX TUBES IN THE SOLAR CORONA

Most one-dimensional hydrodynamic models of plasma confined to magnetic flux tubes assume circular tube cross sections. We use potential field models to show that flux tubes in circumstances relevant to the solar corona do not, in general, maintain the same cross-sectional shape through their length and therefore the assumption of a circular cross section is rarely true. We support our hypothesis with mathematical reasoning and numerical experiments. We demonstrate that lifting this assumption in favor of realistic, non-circular loops makes the apparent expansion of magnetic flux tubes consistent with that of observed coronal loops. We propose that in a bundle of ribbon-like loops, those that are viewed along the wide direction would stand out against those that are viewed across the wide direction due to the difference in their column depths. That result would impose a bias toward selecting loops that appear not to be expanding, seen projected in the plane of sky. An implication of this selection bias is that the preferentially selected non-circular loops would appear to have increased pressure scale heights even if they are resolved by current instruments.

79 ASTRONOMY AND ASTROPHYSICS↗