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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Statistical features of magnetic noise in mixed-type impact fracture

We study the statistical features of magnetic noise accompanying the dynamic fracture of steel samples during mixed type fracture, where the overall ductile character of crack propagation is interrupted by a sudden brittle jump. The structure of the voltage time series is investigated by identifying discrete peaks which correspond to elementary steps of the jerky cracking process. We show that the height, duration, area, and energy of peaks have power law distributions with exponents falling close to the corresponding values of pure ductile fracture. For single peaks, a power law correlation of the height and area with the width is evidenced; however, the mixed nature of fracture gives rise to a crossover between two regimes of different exponents. The average pulse shape of micro-cracking events has a parabolic form with a right handed asymmetry similarly to quasi-static fracture propagation. The asymmetry emerges due to stress localization at the advancing crack front.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Interfacial diffusion aided deformation during nanoindentation

Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Plasma flow reactor for steady state monitoring of physical and chemical processes at high temperatures

Here, we present the development of a steady state plasma flow reactor to investigate gas phase physical and chemical processes that occur at high temperature (1000 < T < 5000 K) and atmospheric pressure. The reactor consists of a glass tube that is attached to an inductively coupled argon plasma generator via an adaptor (ring flow injector). We have modeled the system using computational fluid dynamics simulations that are bounded by measured temperatures. In situ line-of-sight optical emission and absorption spectroscopy have been used to determine the structures and concentrations of molecules formed during rapid cooling of reactants after they pass through the plasma. Emission spectroscopy also enables us to determine the temperatures at which these dynamic processes occur. A sample collection probe inserted from the open end of the reactor is used to collect condensed materials and analyze them ex situ using electron microscopy. The preliminary results of two separate investigations involving the condensation of metal oxides and chemical kinetics of high-temperature gas reactions are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Time filtering of event based neutron scattering data: A pathway to study the dynamic structural responses of materials

Time-resolved diffraction has become a vital tool for probing dynamic responses to an applied stimulus. Such experiments traditionally use hardware solutions to histogram measured data into their respective bin. We will show that a major advantage of event-based data acquisition, which time-stamps measured diffraction data with 100 ns accuracy, is much preferred over hardware histogramming of the data by enabling postprocessing for advanced custom binning using a software solution. This approach is made even more powerful by coupling measured diffraction data with metadata about the applied stimuli and material response. In this work, we present a time-filter approach that leverages the power of event-based diffraction collection to reduce stroboscopic data measured over many hours into equally weighted segments that represent subsets of the response to a single cycle of the applied stimulus. We demonstrate this approach by observing ferroelectric/ferroelastic domain wall motion during electric field cycling of BaTiO 3 . Furthermore, the developed approach can readily be expanded to investigate other dynamic phenomena using complex sample environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

THE FAST FILAMENT ERUPTION LEADING TO THE X-FLARE ON 2014 MARCH 29

We investigate the sequence of events leading to the solar X1 flare SOL2014-03-29T17:48. Because of the unprecedented joint observations of an X-flare with the ground-based Dunn Solar Telescope and the spacecraft IRIS, Hinode, RHESSI, STEREO, and the Solar Dynamics Observatory, we can sample many solar layers from the photosphere to the corona. A filament eruption was observed above a region of previous flux emergence, which possibly led to a change in magnetic field configuration, causing the X-flare. This was concluded from the timing and location of the hard X-ray emission, which started to increase slightly less than a minute after the filament accelerated. The filament showed Doppler velocities of ∼2–5 km s{sup −1} at chromospheric temperatures for at least one hour before the flare occurred, mostly blueshifts, but also redshifts near its footpoints. Fifteen minutes before the flare, its chromospheric Doppler shifts increased to ∼6–10 km s{sup −1} and plasma heating could be observed before it lifted off with at least 600 km s{sup −1} as seen in IRIS data. Compared to previous studies, this acceleration (∼3–5 km s{sup −2}) is very fast, while the velocities are in the common range for coronal mass ejections. An interesting feature was a low-lying twisted second filament near the erupting filament, which did not seem to participate in the eruption. After the flare ribbons started on each of the second filament’s sides, it seems to have untangled and vanished during the flare. These observations are some of the highest resolution data of an X-class flare to date and reveal some small-scale features yet to be explained.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Development of a Precision Scanning Optical Pulser for Low-Temperature Particle Detectors

Gamma-ray spectroscopy using low-temperature microcalorimeter arrays has demonstrated breakthrough energy resolution, establishing an important new technique for the precise characterization of radioactive samples. However, the extraordinary dynamic range of these pixels, spanning tens of electronvolts to hundreds of kiloelectronvolts, places stringent requirements on the calibration accuracy of each pixel. In this paper, we describe the design, development, and initial reflectivity-map testing of a new optical pulser intended for the precise determination of energy calibrations of microcalorimeter pixels and pixel arrays. A high-resolution XYZ scanner combined with 3 K optics achieving a 3-μm focused spot permit in situ imaging and precise placement of the energy deposition on the detector. Lastly, absolute absorbed power can be calibrated via a precision measurement of detector thermal stand-off.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Persistent Octrees for Parallel Mesh Refinement Through Non-Volatile Byte-Addressable Memory

We report that octree-based mesh adaptation has enabled simulations of complex physical phenomena. Existing meshing algorithms were proposed with the assumption that computer memory is volatile. Consequently, for failure recovery, the in-core algorithms need to save memory states as snapshots with slow file I/Os. The out-of-core algorithms store octants on disks for persistence. However, neither of them was designed to leverage unique characteristics of non-volatile byte-addressable memory (NVBM). In this paper, we propose a novel data structure Distributed Persistent Merged octree (DPM-octree) for both meshing and in-memory storage of persistent octrees using NVBM. It is a multi-version data structure and can recover from failures using its earlier persistent version stored in NVBM. In addition, we design a feature-directed sampling approach to help dynamically transform the DPM-octree layout for reducing NVBM-induced memory write latency. DPM-octree uses parity trees which are created using erasure coding and stored in NVBM to support low-latency in-memory octant recovery after data loss. DPM-octree has been successfully integrated with Gerris software for simulation of fluid dynamics. Finally, our experimental results with real-world scientific workloads show that DPM-octree scales up to 1.1 billion mesh elements with 1000 processors on the Titan supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

SU-E-CAMPUS-T-02: Can Pre-Treatment 4DCT-Based Motion Margins Estimates Be Trusted for Proton Radiotherapy?

Purpose: Radiotherapy motion margins are generated using pre-treatment 4DCT data. The purpose of this study is to assess if pre-treatment 4DCT is sufficient in proton therapy to provide accurate estimate of motion margins. A dosimetric assessment is performed comparing pre-treatment margins with daily-customized margins. Methods: Gold fiducial markers implanted in lung tumors of patients were used to track the tumor. A spherical tumor of diameter 20 mm is inserted into a realistic digital respiratory phantom, where the tumor motion is based on real patient lung tumor trajectories recorded over multiple days. Using “Day 1” patient data, 100 ITVs were generated with 1 s interval between consecutive scan start times. Each ITV was made up by the union of 10 tumor positions obtained from 6 s scan time. Two ITV volumes were chosen for treatment planning: ITVmean-σ and ITVmean+σ. The delivered dose was computed on i) 10 phases forming the planning ITV (“10-phase” - simulating dose calculation based on 4DCT) and ii) 50 phantoms produced from 100 s of data from any other day with tumor positions sampled every 2 s (“dynamic” - simulating the dose that would actually be delivered). Results: For similar breathing patterns between “Day 1” and any other “Day N(>1)”, the 95% volume coverage (D95) for “dynamic” case was 8.13% lower than the “10-phase” case for ITVmean+σ. For breathing patterns that were very different between “Day 1” and any other “Day N(>1)”, this difference was as high as 24.5% for ITVmean-σ. Conclusion: Proton treatment planning based on pre-treatment 4DCT can lead to under-dosage of the tumor and over-dosage of the surrounding tissues, because of inadequate estimate of the range of motion of the tumor. This is due to the shift of the Bragg peak compared to photon therapy in which the tumor is surrounded by an electron bath.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

TH-C-19A-12: Two-Dimensional High Spatial-Resolution Dosimeter Using Europium Doped Potassium Chloride

Purpose: Recent research has shown that KCl:Eu2+ has great potential for use in megavoltage radiation therapy dosimetry because this material exhibits excellent storage performance and is reusable due to strong radiation hardness. This work reports our attempts to fabricate 2D KCl:Eu2+ storage phosphor films (SPFs) using both a physical vapor deposition (PVD) method and a tape casting method. Methods: A thin layer of KCl:Eu2+ was deposited on a substrate of borosilicate glass (e.g., laboratory slides) with a PVD system. For tape casting, a homogenous suspension containing storage phosphor particles, liquid vehicle and polymer binder was formed and subsequently cast by doctor-blade onto a polyethylene terephthalate substrate to form a 150 μm thick SPF. Results: X ray diffraction analysis showed that a 10 μm thick PVD sample was composed of highly crystalline KCl. No additional phases were observed, suggesting that the europium activator had completed been incorporated into the KCl matrix. Photostimulated luminescence and photoluminescence spectra suggested that F (Cl−) centers were the electron storage centers post x ray irradiation and that Eu2+ cations acted as luminescence centers in the photostimulation process. The 150 μm thick casted KCl:Eu2+ SPF showed sub-millimeter spatial resolution. Monte Carlo simulations further demonstrated that the admixture of 20% KCl:Eu2+ and 80% low Z polymer binder exhibited almost no energy dependence in a 6 MV beam. KCl:Eu2+ pellet samples showed a large dynamic range from 0.01 cGy to 60 Gy dose-to-water, and saturated at approximately 500 Gy as a Result of its intrinsic high radiation hardness. Conclusions: This discovery research provides strong evidence that KCl:Eu2+ based SPF with associated readout apparatus could Result in a novel electronic film system that has all the desirable features associated with classic radiographic film and, importantly, water equivalence and the capability of permanent identification of each detector. This work was supported in part by NIH Grant No. R01CA148853. The authors would like to thank Paul Leblans (AGFA Healthcare, Belgium) for many helpful discussions on this topic.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

Poster — Thur Eve — 03: Application of the non-negative matrix factorization technique to [{sup 11}C]-DTBZ dynamic PET data for the early detection of Parkinson's disease

In this work, a class of non-negative matrix factorization (NMF) technique known as alternating non-negative least squares, combined with the projected gradient method, is used to analyze twenty-five [{sup 11}C]-DTBZ dynamic PET/CT brain data. For each subject, a two-factor model is assumed and two factors representing the striatum (factor 1) and the non-striatum (factor 2) tissues are extracted using the proposed NMF technique and commercially available factor analysis software “Pixies”. The extracted factor 1 and 2 curves represent the binding site of the radiotracer and describe the uptake and clearance of the radiotracer by soft tissues in the brain, respectively. The proposed NMF technique uses prior information about the dynamic data to obtain sample time-activity curves representing the striatum and the non-striatum tissues. These curves are then used for “warm” starting the optimization. Factor solutions from the two methods are compared graphically and quantitatively. In healthy subjects, radiotracer uptake by factors 1 and 2 are approximately 35–40% and 60–65%, respectively. The solutions are also used to develop a factor-based metric for the detection of early, untreated Parkinson's disease. The metric stratifies healthy subjects from suspected Parkinson's patients (based on the graphical method). The analysis shows that both techniques produce comparable results with similar computational time. The “semi-automatic” approach used by the NMF technique allows clinicians to manually set a starting condition for “warm” starting the optimization in order to facilitate control and efficient interaction with the data.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Role of Mg{sup 2+}, Sr{sup 2+}, and F{sup –} ions in octacalcium phosphate crystallization

We have synthesized octacalcium phosphate (OCP) in the presence of inorganic additives (magnesium, strontium, and fluoride ions) and studied the composition, morphology, thermal stability, and dynamic dissolution of the samples thus obtained. It has been shown that, in addition to OCP, magnesium and strontium ions favor the formation of brushite and hydroxyapatite (HA), whereas fluoride ions favor the formation of HA and fluorohydroxyapatite (FHA). We have proposed a process for the preparation of powder materials whose resorption kinetics in corrosive liquid media are corrected by adding dopants capable of activating the dissolution process.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Coupled Electronic–Nuclear Magnetostatic Oscillations in Magnetic Materials

Magnetization dynamics in spheroidal ferromagnetic samples is studied theoretically. It is shown that, in a magnetostatic approximation, electronic-nuclear magnetostatic modes with a discrete spectrum of eigen oscillations exist in such samples. The structure and the field dependence of the frequencies of these oscillations are substantially dependent on the parameter of the spheroid shape that is the ratio of it’s axes and also on the external magnetic field value. In a certain region of values of these parameters, the dependence of the eigenfrequencies of the system on them becomes nontrivial. The external field strength and the sample shape determine not only the eigenfrequencies in the system, but also the number of the eigenmodes. In addition, for each of the eigenmodes, there exists a “forbidden” region of magnetic fields and shape parameters in which this mode cannot be observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effects of γ-Radiation and Addition of Silicone Dioxide on the Properties of Polytetrafluoroethylene

We perform a comparative study of melting of polytetrafluoroethylene (PTFE) in its unmodified form, after irradiation, and after adding plant-derived silicon dioxide as an additive (content, 1%). Calculation of peak shapes on thermal capacity profiles within the theory of smeared phase transitions enable us to identify the structural changes and their features resulting from irradiation of PTFE and incorporation of the additive in it. α-relaxation at the glass transition in our samples is studied by dynamic mechanical analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Kraken2 Metagenomic Virus Database

The Database: Kraken2 [1] database built from a classification tree containing over 700k metagenomic viruses from JGI IMG/VR [2]. (1) Wood, D. E., Lu, J., and Langmead, B. (2019). Improved metagenomic analysis with Kraken 2. Genome Biol., 20(1), 1–13. doi: 10.1186/s13059-019-1891-0 (2) Paez-Espino D, Chen I-MA, Palaniappan K, Ratner A, Chu K, Szeto E, et al. IMG/VR: a database of cultured and uncultured DNA Viruses and retroviruses. Nucleic Acids Res. 2017;45:D457-65. For Paper: Title: A k-mer based approach for virus classification in metatranscriptomic and metagenomic samples identifies viral associations in the Populus phytobiome and autism brains Abstract Background Viruses are an underrepresented taxa in the study and identification of microbiome constituents; however, they play an important role in health, microbiome regulation, and transfer of genetic material. Only a few thousand viruses have been isolated, sequenced, and assigned a taxonomy, which further limits the ability to identify and quantify viruses in the microbiome. Additionally, the vast diversity of viruses represents a challenge for classification, not only in constructing a viral taxonomy, but also in identifying similarities between a virus' genotype and its phenotype. However, the diversity of viral sequences can be leveraged to classify their sequences in metagenomic and metatranscriptomic samples. Methods To identify viruses in transcriptomic and genomic samples, we developed a dynamic programming algorithm for creating a classification tree out of 715,672 metagenome viruses. To create the classification tree, we clustered proportional similarity scores generated from the k-mer profiles of each of the metagenome viruses. We then integrated the viral classification tree with the NCBI taxonomy for use with ParaKraken, a metagenomic/transcriptomic classifier. Results To illustrate the breadth of our utility for classifying viruses with ParaKraken, we analyzed data from a plant metagenome study identifying the differences between two Populus genotypes in three different compartments and on a human metatranscriptome study identifying the differences between Autism Spectrum Disorder patients and controls in post mortem brain biopsies. In the Populus study, we identified genotype and compartment specific viral signatures, while in the Autism study we identified a significant increased abundance of eight viral sequences in Autism brain biopsies. Conclusion Viruses represent an important aspect of the microbiome. The ability to classify viruses represents the first step in being able to better understand their role in the microbiome. The viral classification method presented here allows for more complete identification of viral sequences for use in identifying associations between viruses and the host and viruses and other microbiome members. Acknowledgements and Funding This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research was also supported by the Plant-Microbe Interfaces Scientific Focus Area in the Genomic Science Program, the Office of Biological and Environmental Research (BER) in the U.S. Department of Energy Office of Science, and by the Department of Energy, Laboratory Directed Research and Development funding (ProjectID 8321), at the Oak Ridge National Laboratory. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US DOE under contract DE-AC05-00OR22725. This research used resources of the Compute and Data Environment for Science (CADES).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Investigation of the Effect of Framework Flexibility on Adsorption in SIFSIX-3-Cu using a Machine-Learned Force Field

Metal-organic frameworks (MOFs) are a promising class of adsorbents. The performance of MOF sorbents relies on high selectivity and low regeneration energy. This work focuses on the use of machine learned force fields (MLFFs) to model adsorption in a flexible MOF, SIFSIX-3-Cu. A DeePMD-based MLFF was trained to reproduce DFT (PBE+D3) energies, forces, and stresses, using an iterative sampling scheme combining sampling based on molecular dynamics, Monte Carlo, and geometry optimization to capture both attractive and repulsive regions of the potential energy surface. Flexibility of the MOF was explicitly included in this model. Hybrid Monte Carlo/molecular dynamics (MC/MD) simulations using the MLFF predicted adsorption isotherms in good agreement with experimental data for a range of pressures (40 Pa – 104 Pa) in contrast to rigid models, which overpredict CO2 adsorption at low pressures. The improvement was the result of a description of the variability of fluorine-fluorine diagonal distances at adsorption sites. This detailed description of flexibility afforded by the MLFF resulted in more accurate predictions adsorption isotherms when compared to the experimentally measured values. These results underscore the importance of including framework flexibility when modeling adsorption phenomena in MOFs, particularly for low pressure applications and provide a robust procedure for training MLFF models for MOFs.

Atomistic Simulation↗
DOE OSTI2021

A Convex Data-Driven Approach for Nonlinear Control Synthesis

We consider a class of nonlinear control synthesis problems where the underlying mathematical models are not explicitly known. We propose a data-driven approach to stabilize the systems when only sample trajectories of the dynamics are accessible. Our method is built on the density-function-based stability certificate that is the dual to the Lyapunov function for dynamic systems. Unlike Lyapunov-based methods, density functions lead to a convex formulation for a joint search of the control strategy and the stability certificate. This type of convex problem can be solved efficiently using the machinery of the sum of squares (SOS). For the data-driven part, we exploit the fact that the duality results in the stability theory can be understood through the lens of Perron–Frobenius and Koopman operators. This allows us to use data-driven methods to approximate these operators and combine them with the SOS techniques to establish a convex formulation of control synthesis. The efficacy of the proposed approach is demonstrated through several examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity

Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential treatment for COVID-19. Masitinib acts as a broad-spectrum inhibitor for human coronaviruses, including SARS-CoV-2 and several of its variants. In this work, we rely on atomistic molecular dynamics simulations with advanced sampling methods to develop a deeper understanding of masitinib’s mechanism of M pro inhibition. To improve the inhibitory efficiency and to increase the ligand selectivity for the viral target, we determined the minimal portion of the molecule (fragment) that is responsible for most of the interactions that arise within the masitinib-Mpro complex. We found that masitinib forms highly stable and specific H-bond interactions with Mpro through its pyridine and aminothiazole rings. Importantly, the interaction with His 163 is a key anchoring point of the inhibitor, and its perturbation leads to ligand unbinding within nanoseconds. Based on these observations, a small library of rationally designed masitinib derivatives (M1–M5) was proposed. Our results show increased inhibitory efficiency and highly reduced cytotoxicity for the M3 and M4 derivatives compared to masitinib.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Giant Metrewave Radio Telescope Observations of Head–Tail Radio Galaxies

We present results from a study of seven large known head–tail radio galaxies based on observations using the Giant Metrewave Radio Telescope at 240 and 610 MHz. These observations are used to study the radio morphologies and distribution of the spectral indices across the sources. The overall morphology of the radio tails of these sources is suggestive of random motions of the optical host around the cluster potential. The presence of multiple bends and wiggles in several head–tail sources is possibly due to the precessing radio jets. We find steepening of the spectral index along the radio tails. The prevailing equipartition magnetic field also decreases along the radio tails of these sources. These steepening trends are attributed to the synchrotron aging of plasma toward the ends of the tails. The dynamical ages of these sample sources have been estimated to be ∼10{sup 8} yr, which is a factor of six more than the age estimates from the radiative losses due to synchrotron cooling.

79 ASTRONOMY AND ASTROPHYSICS↗