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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Insights from a workplace SARS-CoV-2 specimen collection program, with genomes placed into global sequence phylogeny

In 2020, the Department of Energy established the National Virtual Biotechnology Laboratory (NVBL) to address key challenges associated with COVID-19. As part of that effort, Pacific Northwest National Laboratory (PNNL) established a capability to collect and analyze specimens from employees who self-reported symptoms consistent with the disease. During the spring and fall of 2021, 688 specimens were screened for SARS-CoV-2, with 64 (9.3%) testing positive using reverse-transcriptase quantitative PCR (RT-qPCR). Of these, 36 samples were released for research. All 36 positive samples released for research were sequenced and genotyped. Here, the relationship between patient age and viral load as measured by Ct values was measured and determined to be only weakly significant. Consensus sequences for each sample were placed into a global phylogeny and transmission dynamics were investigated, revealing that the closest relative for many samples was from outside of Washington state, indicating mixing of viral pools within geographic regions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

STRUCTURAL STUDIES OF EIGHT BRIGHT RIMMED CLOUDS IN THE SOUTHERN HEMISPHERE

We carried out deep- and wide-field near- and mid-infrared observations for a sample of eight bright-rimmed clouds (BRCs). Supplemented with the Spitzer archival data, we have identified and classified 44 to 433 young stellar objects (YSOs) associated with these BRCs. The Class I sources are generally located toward the places with higher extinction and are relatively closer to each other than the Class II sources, confirming that the young protostars are usually found in regions with denser molecular material. On the other hand the comparatively older population, Class II objects, are more randomly found throughout the regions, which can be due to their dynamical evolution. Using the minimal sampling tree analyses, we have extracted 13 stellar cores of eight or more members, which contain 60% of the total YSOs. The typical core is ∼0.6 pc in radii and somewhat elongated (aspect ratio of 1.45), of relatively low stellar density (surface density 60 pc{sup −2}), consisting of a small (35) number of YSOs of relatively young sources (66% Class I), and partially embedded (median A{sub K} = 1.1 mag). But the cores show a wide range in their mass distribution (∼20 to 2400 M {sub ⊙}), with a median value of around 130 M {sub ⊙}. We found the star-formation efficiencies in the cores to be between 3% and 30% with an average of ∼14%, which agrees with the efficiencies needed to link the core mass function to the initial mass function. We also found a linear relation between the density of the clouds and the number of YSOs. The peaked nearest neighbor spacing distributions of the YSOs and the ratio of Jeans lengths to the YSO separations indicates a significant degree of non-thermally driven fragmentation in these BRCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Effect of hydrocarbon adsorption on the wettability of rare earth oxide ceramics

Vapor condensation is routinely used as an effective means of transferring heat, with dropwise condensation exhibiting a 5 − 7x heat transfer improvement compared to filmwise condensation. However, state-of-the-art techniques to promote dropwise condensation rely on functional hydrophobic coatings, which are often not robust and therefore undesirable for industrial implementation. Natural surface contamination due to hydrocarbon adsorption, particularly on noble metals, has been explored as an alternative approach to realize stable dropwise condensing surfaces. While noble metals are prohibitively expensive, the recent discovery of robust rare earth oxide (REO) hydrophobicity has generated interest for dropwise condensation applications due to material costs approaching 1% of gold; however, the underlying mechanism of REO hydrophobicity remains under debate. In this work, we show through careful experiments and modeling that REO hydrophobicity occurs due to the same hydrocarbon adsorption mechanism seen previously on noble metals. To investigate adsorption dynamics, we studied holmia and ceria REOs, along with control samples of gold and silica, via X-Ray photoelectron spectroscopy (XPS) and dynamic time-resolved contact angle measurements. The contact angle and surface carbon percent started at ≈0 on in-situ argon-plasma-cleaned samples and increased asymptotically over time after exposure to laboratory air, with the rare earth oxides displaying hydrophobic (>90°) advancing contact angle behavior at long times (>4 days). The results indicate that REOs are in fact hydrophilic when clean and become hydrophobic due to hydrocarbon adsorption. Furthermore, this study provides insight into how REOs can be used to promote stable dropwise condensation, which is important for the development of enhanced phase change surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

High precision Hugoniot measurements on statically pre-compressed fluid helium

Here we describe how the capability for statically pre-compressing fluid targets for Hugoniot measurements utilizing gas gun driven flyer plates has been developed. Pre-compression expands the capability for initial condition control, allowing access to thermodynamic states off the principal Hugoniot. Absolute Hugoniot measurements with an uncertainty less than 3% on density and pressure were obtained on statically pre-compressed fluid helium utilizing a two stage light gas gun. Helium is highly compressible; the locus of shock states resulting from dynamic loading of an initially compressed sample at room temperature is significantly denser than the cryogenic fluid Hugoniot even for relatively modest (0.27–0.38 GPa) initial pressures. Lastly, the dynamic response of pre-compressed helium in the initial density range of 0.21–0.25 g/cm3 at ambient temperature may be described by a linear shock velocity (us) and particle velocity (u p ) relationship: u s = C 0 + su p , with C 0 = 1.44 ± 0.14 km/s and s = 1.344 ± 0.025.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Growth phase estimation for abundant bacterial populations sampled longitudinally from human stool metagenomes

Longitudinal sampling of the stool has yielded important insights into the ecological dynamics of the human gut microbiome. However, human stool samples are available approximately once per day, while commensal population doubling times are likely on the order of minutes-to-hours. Despite this mismatch in timescales, much of the prior work on human gut microbiome time series modeling has assumed that day-to-day fluctuations in taxon abundances are related to population growth or death rates, which is likely not the case. Here, we propose an alternative model of the human gut as a stationary system, where population dynamics occur internally and the bacterial population sizes measured in a bolus of stool represent a steady-state endpoint of these dynamics. We formalize this idea as stochastic logistic growth. We show how this model provides a path toward estimating the growth phases of gut bacterial populations in situ. We validate our model predictions using an in vitro Escherichia coli growth experiment. Finally, we show how this method can be applied to densely-sampled human stool metagenomic time series data. We discuss how these growth phase estimates may be used to better inform metabolic modeling in flow-through ecosystems, like animal guts or industrial bioreactors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

The effect of substrate on thermodynamic and kinetic anisotropies in atomic thin films

Glasses have a wide range of technological applications. The recent discovery of ultrastable glasses that are obtained by depositing the vapor of a glass-forming liquid onto the surface of a cold substrate has sparked renewed interest in the effects of confinements on physicochemical properties of liquids and glasses. Here, we use molecular dynamics simulations to study the effect of substrate on thin films of a model glass-forming liquid, the Kob-Andersen binary Lennard-Jones system, and compute profiles of several thermodynamic and kinetic properties across the film. We observe that the substrate can induce large oscillations in profiles of thermodynamic properties such as density, composition, and stress, and we establish a correlation between the oscillations in total density and the oscillations in normal stress. We also demonstrate that the kinetic properties of an atomic film can be readily tuned by changing the strength of interactions between the substrate and the liquid. Most notably, we show that a weakly attractive substrate can induce the emergence of a highly mobile region in its vicinity. In this highly mobile region, structural relaxation is several times faster than in the bulk, and the exploration of the potential energy landscape is also more efficient. In the subsurface region near a strongly attractive substrate, however, the dynamics is decelerated and the sampling of the potential energy landscape becomes less efficient than the bulk. We explain these two distinct behaviors by establishing a correlation between the oscillations in kinetic properties and the oscillations in lateral stress. Our findings offer interesting opportunities for designing better substrates for the vapor deposition process or developing alternative procedures for situations where vapor deposition is not feasible.

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

Exploring the free energy surface using ab initio molecular dynamics

Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO 2 and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string method in collective variables to study the melting pathways in the high pressure cotunnite phase of SiO 2 and the hcp to fcc phase transition in Ti.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Chemical imaging of individual stratospheric particles sampled over North America

The increasing size, severity, and frequency of wildfires have led to dramatic increases in particulate matter concentrations in the troposphere. Severe wildfires can generate intense convective systems capable of transporting large quantities of biomass burning organic aerosols (BBOA) to the upper troposphere and lower stratosphere (UTLS). Chemically complex organic matter and light-absorbing carbonaceous material is introduced into stratospheric regions that were historically isolated from direct surface emissions. In this study, stratospheric particles were sampled over North America during the Dynamics and Chemistry of the Summer Stratosphere (DCOTSS) campaign, an aircraft-based research project designed to characterize convective perturbation in the UTLS. Particle samples collected from six research flights during summer 2022 were analyzed using Computer-Controlled Scanning Electron Microscopy and Scanning Transmission X-ray Microscopy to investigate particle size distributions, morphology, chemical composition, and mixing state of stratospheric particles along transects across the continental United States and adjacent Pacific Ocean airspace. Analysis revealed that all sampled particles contained detectable levels of carbon, with most exhibiting organic volume fractions of 0.37 ± 0.20. Notably, about 5% of the particles also contained soot inclusions, which indicates the presence of refractory black carbon transported to stratospheric altitudes and provides direct evidence of wildfire-derived black carbon reaching the UTLS. Typical particle morphology exhibits organic shells over soot and inorganic cores and suggests secondary processing and aging of BBOA during transport to and within the UTLS. These findings provide compelling evidence that wildfire emissions play a critical role in affecting the long-term composition and radiative properties of stratospheric particles.

Sharpe, Steven [Purdue Univ., West Lafayette, IN (↗
DOE OSTI2013

THE X-RAY-OPTICAL RELATIONS FOR NINE CLUSTERS AT z = 0.7-1.1 FROM THE ORELSE SURVEY

We use Chandra observations of nine optically and X-ray-selected clusters in five different structures at z {approx} 0.7-1.1 from the Observations of Redshift Evolution in Large-Scale Environments survey to study diffuse X-ray emission from galaxy clusters. X-ray gas temperatures and bolometric rest-frame luminosities are measured for each cluster in the sample. We present new redshift measurements, derived from data obtained using the Deep Imaging Multi-Object Spectrograph on the Keck 10 m telescope, for two clusters in the RX J0910 supercluster at z {approx} 1.1, from which velocity dispersions are measured. Dispersions for all clusters are combined with X-ray luminosities and gas temperatures to evaluate how the cluster properties compare to low-redshift scaling relations. We also measure the degree of substructure in each cluster by examining the velocity histograms, performing Dressler-Shectman tests, and computing the offsets between the X-ray emission center and optically derived centroids. We find that only two clusters show clear indications of being unrelaxed, based on their scaling relations and other dynamical state diagnostics. Using our sample, we evaluate the redshift evolution of the L{sub x} -T relation and investigate the implications of our results for precision cosmology surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Associating damage nucleation and distribution with grain boundary characteristics in Ta

Here, the effect of grain boundary (GB) characteristics (as represented by misorientation angle) on its dynamic response is investigated by sampling a large set of 185 GBs in Ta bi-crystals. These GBs encompass both ordered and disordered structures – typically referred to as metastable structures, in order to reflect the diversity in the local atomic structure observed in realistic GBs. The results reveal four distinct regimes in damage distribution and failure modes as a function of misorientation angle. The above trends also correlate with the variation in the corresponding void nucleation stress.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Numerical analysis of radiation dynamics in a combined hohlraum in the X-ray opacity experiments on the 'Iskra-5' laser facility

We report the results of numerical analysis of radiation dynamics (laser absorption and X-ray generation) by using SNDLIRA code in a combined box used in the X-ray opacity measurements on the 'Iskra-5' facility (laser radiation wavelength, λ = 0.66 μm; laser pulse duration, τ{sub 0.5} ≈ 0.6 ns; and energy, 900 J). Combined boxes used in these experiments comprised three sections: two illuminators delivering laser radiation and a central diagnostic section with a test sample. We have proposed a scheme for step-by-step calculation of the heating dynamics of the sample under study in a three-section hohlraum. Two designs of a combined box, which differ in the ways the laser radiation is injected, are discussed. It is shown that the axial injection of the beams results in intense secondary laser irradiation of the illuminator edge which leads to its partial disruption and penetration of laser radiation into the central diagnostic section. In this case the sample under study is exposed to additional uncontrolled action of scattered laser radiation. Such an undesirable action may be avoided by using the lateral injection of the beams through four holes on the lateral side of the illuminators. For the latter case we have calculated the heating dynamics for the sample and found an optimal time delay for an X-ray probe pulse. (interaction of laser radiation with matter. laser plasma)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Canted standing spin-wave modes of permalloy thin films observed by ferromagnetic resonance

Non-collinear spin structures in materials that combine perpendicular and in-plane magnetic anisotropies are of great technological interest for microwave and spin wave-assisted magnetization switching. [Co/Pt] multilayers are well-known perpendicular anisotropy materials that have the potential to pin the magnetization of a soft magnetic layer, such as permalloy (Py), that has in-plane anisotropy, thereby forming a magnetic exchange spring. Here we report on multilayered [Co/Pt]/Pt/Py films, where an additional ultrathin Pt spacer has been included to control the coupling between the sub-units with in-plane and perpendicular magnetic anisotropy. Vector network analyser (VNA)-ferromagnetic resonance (FMR) measurements were made to obtain a complete picture of the resonant conditions, while the dynamical response of the sub-units was probed by synchrotron-based element- and phase selective x-ray detected FMR (XFMR). For all samples, only slight pinning of the dynamic magnetization of the Py by the [Co/Pt] was noted, and the FMR results were dominated by the 50 nm thick Py layer. Out-of-plane VNA-FMR maps reveal the presence of additional modes, e.g. a perpendicular standing spin-wave (PSSW) state. However, as the magnetic field is reduced below the saturation field, the PSSW state morphs continuously through a series of canted standing spin-wave (CSSW) states into a horizontal standing spin-wave (HSSW) state. The PSSW, CSSW and HSSW states are well described using a multilayer model of the Py film. The observation of CSSW modes is of particular relevance to microwave assisted magnetic recording, where microwave excitation stimulates precession of a soft layer canted out of plane by a pulsed magnetic field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Radiation interaction with tilt grain boundaries in {beta}-SiC

Interaction between grain boundaries and radiation is studied in 3C-SiC by conducting molecular dynamics cascade simulations on bicrystal samples with different misorientation angles. The damage in the in-grain regions was found to be unaffected by the grain boundary type and is comparable to damage in single crystal SiC. Radiation-induced chemical disorder in the grain boundary regions is quantified using the homonuclear to heteronuclear bond ratio ({chi}). We found that {chi} increases nearly monotonically with the misorientation angle, which behavior has been attributed to the decreasing distance between the grain boundary dislocation cores with an increasing misorientation angle. The change in the chemical disorder due to irradiation was found to be independent of the type of the grain boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nucleation and growth of damage in polycrystalline aluminum under dynamic tensile loading

Plate-impact experiments were conducted to study the features and mechanisms of void nucleation and growth in the polycrystalline of pure aluminum under dynamic loading. Soft-recovered samples have been analyzed by metallographic microscopy, electron back scattering diffraction (EBSD), and synchrotron radiation x-ray tomography technology. It was found that most of the void nucleation in grains neared the boundaries of “weak-orientation” grains and grew toward the grain boundaries with fractured small grains around the boundaries. This was mainly caused by the accumulation and interaction of slip systems in the “weak-orientation” grains. In addition, the micro voids were nearly octahedron because the octahedral slip systems were formed by 8 slip planes in the polycrystalline of pure aluminum. The EBSD results are consistent with the three-dimensional structure observed by synchrotron radiation x-ray.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Study of lattice dynamics in yttrium doped NdMnO{sub 3} using Raman spectroscopy

A systematic study of Raman spectra on Yttrium doped NdMnO{sub 3} polycrystalline samples was undertaken to understand the lattice dynamics in this compound. Raman active phonons were analyzed and the observed peak were assigned to elucidate various phonon modes in the range (200 - 800) cm{sup −1}. It was observed that at 325 cm{sup −1} phonon frequency shifts upward as much as upto 4 % with increase in Yttrium content. Lattice distortions manifest themselves by frequency shifts in both bending and tilt modes of MnO{sub 6} octahedra, resulting in increase of Raman band line-widths.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magnesium ions mitigate metastable states in the regulatory landscape of mRNA elements

Residing in the 5' untranslated region of the mRNA, the 2'-deoxyguanosine (2'-dG) riboswitch mRNA element adopts an alternative structure upon binding of the 2'-dG molecule, which terminates transcription. RNA conformations are generally strongly affected by positively charged metal ions (especially Mg 2+ ). We have quantitatively explored the combined effect of ligand (2'-dG) and Mg 2+ binding on the energy landscape of the aptamer domain of the 2'-dG riboswitch with both explicit solvent all-atom molecular dynamics simulations (99 μsec aggregate sampling for the study) and selective 2'-hydroxyl acylation analyzed by primer extension (SHAPE) experiments. We show that both ligand and Mg 2+ are required for the stabilization of the aptamer domain; however, the two factors act with different modalities. The addition of Mg 2+ remodels the energy landscape and reduces its frustration by the formation of additional contacts. In contrast, the binding of 2'-dG eliminates the metastable states by nucleating a compact core for the aptamer domain. Mg 2+ ions and ligand binding are required to stabilize the least stable helix, P1 (which needs to unfold to activate the transcription platform), and the riboswitch core formed by the backbone of the P2 and P3 helices. Mg 2+ and ligand also facilitate a more compact structure in the three-way junction region.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Treating the effect of interface reflections on superdiffusive spin transport in multilayer samples (invited)

Femtosecond laser-induced magnetization dynamics has recently been related to superdiffusive spin transport. With the aim to accurately compute spin superdiffusion in the complex geometries of layered heterostructures and free standing layers, we develop here a dedicated numerical scheme. We introduce a discretization technique to solve the superdiffusive equation numerically on a time and space grid. The discretization scheme facilitates an explicit treatment of the total reflection at the vacuum-material surfaces as well as of partial reflections at the interfaces between two different materials. The advantages of the numerical technique are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Developing and Implementing the Data Mining Algorithms in RAVEN

The RAVEN code is becoming a comprehensive tool to perform probabilistic risk assessment, uncertainty quantification, and verification and validation. The RAVEN code is being developed to support many programs and to provide a set of methodologies and algorithms for advanced analysis. Scientific computer codes can generate enormous amounts of data. To post-process and analyze such data might, in some cases, take longer than the initial software runtime. Data mining algorithms/methods help in recognizing and understanding patterns in the data, and thus discover knowledge in databases. The methodologies used in the dynamic probabilistic risk assessment or in uncertainty and error quantification analysis couple system/physics codes with simulation controller codes, such as RAVEN. RAVEN introduces both deterministic and stochastic elements into the simulation while the system/physics code model the dynamics deterministically. A typical analysis is performed by sampling values of a set of parameter values. A major challenge in using dynamic probabilistic risk assessment or uncertainty and error quantification analysis for a complex system is to analyze the large number of scenarios generated. Data mining techniques are typically used to better organize and understand data, i.e. recognizing patterns in the data. This report focuses on development and implementation of Application Programming Interfaces (APIs) for different data mining algorithms, and the application of these algorithms to different databases.

97 MATHEMATICS AND COMPUTING↗