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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

PanFP: Pangenome-based functional profiles for microbial communities

For decades there has been increasing interest in understanding the relationships between microbial communities and ecosystem functions. Current DNA sequencing technologies allows for the exploration of microbial communities in two principle ways: targeted rRNA gene surveys and shotgun metagenomics. For large study designs, it is often still prohibitively expensive to sequence metagenomes at both the breadth and depth necessary to statistically capture the true functional diversity of a community. Although rRNA gene surveys provide no direct evidence of function, they do provide a reasonable estimation of microbial diversity, while being a very cost effective way to screen samples of interest for later shotgun metagenomic analyses. However, there is a great deal of 16S rRNA gene survey data currently available from diverse environments, and thus a need for tools to infer functional composition of environmental samples based on 16S rRNA gene survey data. As a result, we present a computational method called pangenome based functional profiles (PanFP), which infers functional profiles of microbial communities from 16S rRNA gene survey data for Bacteria and Archaea. PanFP is based on pangenome reconstruction of a 16S rRNA gene operational taxonomic unit (OTU) from known genes and genomes pooled from the OTU s taxonomic lineage. From this lineage, we derive an OTU functional profile by weighting a pangenome s functional profile with the OTUs abundance observed in a given sample. We validated our method by comparing PanFP to the functional profiles obtained from the direct shotgun metagenomic measurement of 65 diverse communities via Spearman correlation coefficients. These correlations improved with increasing sequencing depth, within the range of 0.8 0.9 for the most deeply sequenced Human Microbiome Project mock community samples. PanFP is very similar in performance to another recently released tool, PICRUSt, for almost all of survey data analysed here. But, our method is unique in that any OTU building method can be used, as opposed to being limited to closed reference OTU picking strategies against specific reference sequence databases. In conclusion, we developed an automated computational method, which derives an inferred functional profile based on the 16S rRNA gene surveys of microbial communities. The inferred functional profile provides a cost effective way to study complex ecosystems through predicted comparative functional metagenomes and metadata analysis. All PanFP source code and additional documentation are freely available online at GitHub.

16S rRNA survey↗
NASA NTRS2004

Variable Shadow Screens for Imaging Optical Devices

Variable shadow screens have been proposed for reducing the apparent brightnesses of very bright light sources relative to other sources within the fields of view of diverse imaging optical devices, including video and film cameras and optical devices for imaging directly into the human eye. In other words, variable shadow screens would increase the effective dynamic ranges of such devices. Traditionally, imaging sensors are protected against excessive brightness by use of dark filters and/or reduction of iris diameters. These traditional means do not increase dynamic range; they reduce the ability to view or image dimmer features of an image because they reduce the brightness of all parts of an image by the same factor. On the other hand, a variable shadow screen would darken only the excessively bright parts of an image. For example, dim objects in a field of view that included the setting Sun or bright headlights could be seen more readily in a picture taken through a variable shadow screen than in a picture of the same scene taken through a dark filter or a narrowed iris. The figure depicts one of many potential variations of the basic concept of the variable shadow screen. The shadow screen would be a normally transparent liquid-crystal matrix placed in front of a focal-plane array of photodetectors in a charge-coupled-device video camera. The shadow screen would be placed far enough from the focal plane so as not to disrupt the focal-plane image to an unacceptable degree, yet close enough so that the out-of-focus shadows cast by the screen would still be effective in darkening the brightest parts of the image. The image detected by the photodetector array itself would be used as feedback to drive the variable shadow screen: The video output of the camera would be processed by suitable analog and/or digital electronic circuitry to generate a negative partial version of the image to be impressed on the shadow screen. The parts of the shadow screen in front of those parts of the image with brightness below a specified threshold would be left transparent; the parts of the shadow screen in front of those parts of the image where the brightness exceeded the threshold would be darkened by an amount that would increase with the excess above the threshold.

Lu, Ed↗
DOE OSTI2024

Important Role of Ion Flux Regulated by Separators in Lithium Metal Batteries

Abstract Polyolefin separators are the most common separators used in rechargeable lithium (Li)‐ion batteries. However, the influence of different polyolefin separators on the performance of Li metal batteries (LMBs) has not been well studied. By performing particle injection simulations on the reconstructed three‐dimensional pores of different polyethylene separators, it is revealed that the pore structure of the separator has a significant impact on the ion flux distribution, the Li deposition behavior, and consequently, the cycle life of LMBs. It is also discovered that the homogeneity factor of Li‐ion toward Li metal electrode is positively correlated to the longevity and reproducibility of LMBs. This work not only emphasizes the importance of the pore structure of polyolefin separators but also provides an economic and effective method to screen favorable separators for LMBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Feature‐shared adaptive‐boost deep learning for invasiveness classification of pulmonary subsolid nodules in CT images

Purpose In clinical practice, invasiveness is an important reference indicator for differentiating the malignant degree of subsolid pulmonary nodules. These nodules can be classified as atypical adenomatous hyperplasia (AAH), adenocarcinoma in situ (AIS), minimally invasive adenocarcinoma (MIA), or invasive adenocarcinoma (IAC). The automatic determination of a nodule's invasiveness based on chest CT scans can guide treatment planning. However, it is challenging, owing to the insufficiency of training data and their interclass similarity and intraclass variation. To address these challenges, we propose a two‐stage deep learning strategy for this task: prior‐feature learning followed by adaptive‐boost deep learning. Methods The adaptive‐boost deep learning is proposed to train a strong classifier for invasiveness classification of subsolid nodules in chest CT images, using multiple 3D convolutional neural network (CNN)‐based weak classifiers. Because ensembles of multiple deep 3D CNN models have a huge number of parameters and require large computing resources along with more training and testing time, the prior‐feature learning is proposed to reduce the computations by sharing the CNN layers between all weak classifiers. Using this strategy, all weak classifiers can be integrated into a single network. Results Tenfold cross validation of binary classification was conducted on a total of 1357 nodules, including 765 noninvasive (AAH and AIS) and 592 invasive nodules (MIA and IAC). Ablation experimental results indicated that the proposed binary classifier achieved an accuracy of with an AUC of 81.3 . These results are superior compared to those achieved by three experienced chest imaging specialists who achieved an accuracy of , , and , respectively. About 200 additional nodules were also collected. These nodules covered 50 cases for each category (AAH, AIS, MIA, and IAC, respectively). Both binary and multiple classifications were performed on these data and the results demonstrated that the proposed method definitely achieves better performance than the performance achieved by nonensemble deep learning methods. Conclusions It can be concluded that the proposed adaptive‐boost deep learning can significantly improve the performance of invasiveness classification of pulmonary subsolid nodules in CT images, while the prior‐feature learning can significantly reduce the total size of deep models. The promising results on clinical data show that the trained models can be used as an effective lung cancer screening tool in hospitals. Moreover, the proposed strategy can be easily extended to other similar classification tasks in 3D medical images.

Wang, Jun↗
DOE OSTI2018

Plasma Nitriding of AISI 304 Stainless Steel in Cathodic and Floating Electric Potential: Influence on Morphology, Chemical Characteristics and Tribological Behavior

In direct current plasma nitriding (DCPN), the treated components are subjected to a high cathodic potential, which brings several inherent shortcomings, e.g., damage by arcing and the edging effect. In active screen plasma nitriding (ASPN) processes, the cathodic potential is applied to a metal screen that surrounds the workload, and the component to be treated is placed in a floating potential. Such an electrical configuration allows plasma to be formed on the metal screen surface rather than on the component surface; thus, the shortcomings of the DCPN are eliminated. In this work, the nitrided experiments were performed using a plasma nitriding unit. Two groups of samples were placed on the table in the cathodic and the floating potential, corresponding to the DCPN and ASPN, respectively. The floating samples and table were surrounded by a steel screen. The DCPN and ASPN of the AISI 304 stainless steels are investigated as a function of the electric potential. The samples were characterized using scanning electron microscopy with energy-dispersive x-ray spectroscopy, x-ray diffraction, atomic force microscopy and transmission electron microscope. Dry sliding ball-on-disk wear tests were conducted on the untreated substrate, DCPN and ASPN samples. The results reveal that all nitrided samples successfully produced similar nitrogen-supersaturated S phase layers on their surfaces. This finding also shows the strong impact of the electric potential of the nitriding process on the morphology, chemical characteristics, hardness and tribological behavior of the DCPN and ASPN samples.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-throughput oxidation screening and down-selection of refractory high entropy alloys in the Al-Cr-Mo-Nb-Ta-Ti system

Rapid experimentation and characterization are ever-present needs in the discovery of high entropy alloys. High entropy alloy systems are difficult to survey with systematic composition sweeps using traditional synthesis methods. The number of distinct compositions in even a four-element system is experimentally intractable. Exploration of these, and higher-element systems, necessitates thermodynamic prediction coupled with an automated sample creation method and a rapid screening methodology to effectively down-select alloys with targeted properties. As a result, a high-throughput method for evaluating the oxidation performance of refractory high entropy alloys was developed and tested. The six-element system of aluminum, chromium, molybdenum, niobium, tantalum, and titanium was evaluated for single phase stability and short-duration oxidation resistance. Target compositions were initially determined via thermodynamic predictions of single-phase stability across a wide temperature range. A twenty-five-sample build plate was produced using directed energy deposition additive manufacturing. After fabrication, the twenty-five 1 cm 3 samples were heat treated and characterized for composition and phase identification. The build plate was exposed to a high temperature oxidizing environment at 1000 °C for three hours. After oxidation, the composition, morphology, and chemistry of the oxides formed were characterized. Of the twenty-five samples produced, nine exhibited a favorable oxidation response, from which a single-phase BCC alloy at a composition of Al 13 Cr 7 Mo 19 Nb 18 Ta 26 Ti 17 was identified as the alloy with the most protective oxidation coating with a thin, adherent oxide scale. Finally, the complete experimental down-selection—from machine setup to final alloy identification—required approximately 45 labor hours, demonstrating a rapid validation for alloy discovery.

Additive manufacturing↗
DOE OSTI2015

Adsorption of modified Arg, Lys, Asp, and GIn to dry and hydrated ZnO surface: A density functional theory study

The interface of biological molecules with inorganic surfaces has been the subject of several recent studies. Experimentally some amino acids are evidenced to play a critical role in the adhesion and selectivity on oxide surfaces; however, detailed information on how the water molecules on the hydrated surface are able to mediate the adsorption is still missing. Accurate total energy ab initio calculations based on dispersion-corrected density functional theory have been performed to investigate the adsorption of selected amino acids on the hydrated ZnO(101¯0) surface, and the results are presented and discussed in this paper. We have also investigated the role played by water in the determination of the most energetically favorable adsorption configurations of the selected amino acids. As a result, we have found that for some amino acids the most energetically favorable configurations involve the deprotonation of the molecule if the water screening is not effective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Relaxor Ferroelectric-Like Spatiotemporal Memory in Field-Driven Lipid Bilayers

Lipid membranes are often regarded as passive barriers, yet their nonlinear dielectric response remains poorly understood. Using all-atom molecular dynamics, we show that fully hydrated dipalmitoylphosphatidylcholine bilayers exhibit relaxor ferroelectric-like behavior under time-dependent electric fields. Unlike crystalline relaxors, which are bipolar and display little remanent polarization, lipid bilayers exhibit a unipolar polarization response: even an alternating current field produces persistent, asymmetric polarization. Furthermore, the underlying free-energy landscape contains two distinct minima, a nonpolarized state and a unipolarly polarized state, between which stochastic thermally activated transitions occur. Directionally resolved Van Hove analysis reveals pronounced anisotropy arising from out-of-plane electric dipole alignment, interleaflet coupling, and lateral polarization domains. Each field cycle nucleates polarization at distinct sites and monitors their relaxation, marking a crossover from thermal fluctuations to field-sustained polarization. Remarkably, these polarized domains persist after field removal, generating long-lived, spatially coherent dipolar patterns that encode nanoscale polarization memory. Potassium chloride amplifies these effects via dielectric screening and a modified hydration structure, enhancing electric dipole flexibility and cooperativity. Together, these results establish protein-free bilayers as nonlinear, history-dependent dielectrics capable of sustaining field-tunable electromechanical coupling, providing an emergent physical foundation for nanoscale information storage and memory phenomena reminiscent of short- and long-term plasticity in soft neuromorphic systems.

Insulators↗
DOE OSTI2015

SnCl 4 -catalyzed isomerization/dehydration of xylose and glucose to furanics in water

A number of Lewis acid catalysts were screened for their effectiveness in converting both xylose and glucose in aqueous media to furfural and 5-HMF, respectively. While other catalysts were found to be more active, SnCl 4 was identified as the most selective Lewis acid. Hydrolysis of SnCl 4 was observed at various concentrations and temperatures resulting in the production of Brønsted acidic protons in a 3.5:1 ratio to Sn 4+ at all SnCl 4 concentrations above 60°C. As a consequence, there was no need to add a Brønsted acid in order to promote the dehydration of either xylose or glucose. SnCl 4 -promoted isomerization/dehydration of xylose and glucose at 140°C in water resulted in conversions of 55% and 33%, respectively, after 2 h of reaction, and furfural and 5-HMF selectivities of up to 58% and 27%, respectively. Significant conversion of sugars to humins was observed in both cases, and in the case of glucose, degradation of 5-HMF to levulinic and formic acids was also noted. The effects of secondary reactions could be greatly suppressed by extraction of the furanic product as it was produced. Here, using n-butanol as the extracting agent, xylose and glucose conversions of 90% and 75%, respectively, were observed after 5 h of reaction, and the selectivities to furfural and 5-HMF increased to 85% and 69%, respectively. Small additional increases in the furfural and 5-HMF selectivities were obtained by adding LiCl to the aqueous phase without much effect on the conversion of either sugar. In this case, the selectivities to furfural and 5-HMF were 88% and 72%, respectively, after 5 h of reaction at 140°C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Misfit strain-temperature phase diagrams and domain stability of asymmetric ferroelectric capacitors: Thermodynamic calculation and phase-field simulation

Thermodynamic calculation and phase-field simulation have been conducted to investigate the misfit strain-temperature phase diagrams, dielectric property, and domain stability of asymmetric ferroelectric capacitors (FCs), with considering the effects of dissimilar screening properties and work function steps at the two interfaces. The distinct features of asymmetric FCs from their symmetric counterparts have been revealed and discussed. Polar states with nonzero out-of-plane polarization in parallel with the built-in field are found preferential to form in asymmetric FCs. Meanwhile, the built-in field breaks the degeneracy of states with out-of-plane polarization in anti-directions. This leads to the necessity of redefining phases according to the bistability of out-of-plane polarization. Moreover, the phase stability as well as the dielectric behavior can be significantly controlled by the properties of electrodes, misfit strain, and temperature. The phase-field simulation result also shows that polydomain instability would happen in asymmetric FCs as the equivalence of domain stability in anti-directions is destroyed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Energy loss rate in disordered quantum well

We report the effect of dynamically screened deformation potential on the electron energy loss rate in disordered semiconductor quantum well. Interaction of confined electrons with bulk acoustic phonons has been considered in the deformation coupling. The study concludes that the dynamically screened deformation potential coupling plays a significant role as it substantially affects the power dependency of electron relaxation on temperature and mean free path.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Positron impact excitations of hydrogen atom embedded in weakly coupled plasmas: Formation of Rydberg atoms

Formation of Rydberg atoms due to 1s→nlm excitations of hydrogen, for arbitrary n, l, m, by positron impact in weakly coupled plasma has been investigated using a distorted-wave theory in the momentum space. The interactions among the charged particles in the plasma have been represented by Debye-Huckel potentials. Making use of a simple variationally determined wave function for the hydrogen atom, it has been possible to obtain the distorted-wave scattering amplitude in a closed analytical form. A detailed study has been made on the effects of plasma screening on the differential and total cross sections in the energy range 20–300 eV of incident positron. For the unscreened case, our results agree nicely with some of the most accurate results available in the literature. To the best of our knowledge, such a study on the differential and total cross sections for 1s→nlm inelastic positron-hydrogen collisions for arbitrary n, l, m in weakly coupled plasmas is the first reported in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Porous material for protection from electromagnetic radiation

It is shown that the porous glass crystalline material obtained by a low temperature technology can be used not only for thermal insulation, but also for lining of rooms as protective screens decreasing harmful effect of electromagnetic radiation as well as to establish acoustic chambers and rooms with a low level of electromagnetic background. The material interacts with electromagnetic radiation by the most effective way in a high frequency field (above 100 GHz). At the frequency of 260 GHz the value of the transmission coefficient decreases approximately in a factor times in comparison with foam glass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analytical energy gradient for the two-component normalized elimination of the small component method

The analytical gradient for the two-component Normalized Elimination of the Small Component (2c-NESC) method is presented. The 2c-NESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac spin-orbit (SO) splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000)]. The effect of spin-orbit coupling (SOC) on molecular geometries is analyzed utilizing the properties of the frontier orbitals and calculated SO couplings. It is shown that bond lengths can either be lengthened or shortened under the impact of SOC where in the first case the influence of low lying excited states with occupied antibonding orbitals plays a role and in the second case the jj-coupling between occupied antibonding and unoccupied bonding orbitals dominates. In general, the effect of SOC on bond lengths is relatively small (≤5% of the scalar relativistic changes in the bond length). However, large effects are found for van der Waals complexes Hg{sub 2} and Cn{sub 2}, which are due to the admixture of more bonding character to the highest occupied spinors.

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

Tune-out wavelengths for helium atom in plasma environments

We investigate the effect of plasma screening on the tune-out wavelengths for helium atom using correlated exponential wave function within the framework of Debye shielding approach. The pseudostate summation technique has been used to calculate the dynamic dipole polarizability for the states (2 {sup 1}S, 3 {sup 1}S, 2 {sup 3}S, 3 {sup 3}S) of helium embedded in plasma environments. In a free-atomic system, our calculated results are in agreement with available theoretical and experimental predictions. The tune-out wavelengths show interesting behavior as functions of screening parameter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

First-principles calculations reveal controlling principles for carrier mobilities in semiconductors

It has long been believed that carrier mobilities in semiconductors can be calculated by Fermi s golden rule (Born approximation). Phenomenological models for scattering amplitudes are typically used for engineering- level device modeling. Here we introduce a parameter-free, first-principles approach based on complex- wavevector energy bands that does not invoke the Born approximation. We show that phonon-limited mobility is controlled by low-resistivity percolation paths and that in ionized-impurity scattering one must account for the effect of the screening charge, which cancels most of the Coulomb tail.Finally, calculated electron mobilities in silicon are in agreement with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Photoluminescence fatigue and inhomogeneous line broadening in semi-insulating Tl 6 SeI 4 single crystals

Photoluminescence (PL) properties of semi-insulating Tl 6 SeI 4 have been investigated. A broad emission band centered at 1.63 ± 0.02 eV was observed in all samples. The PL emission band is excitonic in nature and is tentatively attributed to a bound exciton emission. PL fatigue (a reduction in PL intensity under prolonged laser excitation) was always observed. The amount of PL fatigue depended on excitation power and temperature. PL fatigue kinetics are described by a stretched exponential with nominal lifetimes in the 10–265 s range. The recovery of the PL occurred within a few seconds of light cessation. The magnitude of PL fatigue in different samples correlated with inhomogeneous line broadening of the 1.63 eV emission band, such that broader bands exhibited more fatigue. An additional luminescence band centered at 1.78 eV was observed which increased in intensity under prolonged laser irradiation. The fatigue phenomenon is tentatively attributed to two mechanisms—the formation of photo-induced defects and the formation of quasi-stable particles. Both of these mechanisms introduce additional radiative and non-radiative recombination channels that lead to a decrease in the PL intensity under prolonged laser irradiation. Finally, since inhomogeneous line broadening and PL fatigue are related to the concentration of defects or impurities, the measurement of these two parameters is an effective method to screen sample quality.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Weak lensing by galaxy troughs with modified gravity

We study the imprints that theories of gravity beyond GR can leave on the lensing signal around line of sight directions that are predominantly halo-underdense (called troughs) and halo-overdense. To carry out our investigations, we consider the normal branch of DGP gravity, as well as a phenomenological variant thereof that directly modifies the lensing potential. The predictions of these models are obtained with N-body simulation and ray-tracing methods using the ECOSMOG and Ray-Ramses codes. We analyse the stacked lensing convergence profiles around the underdense and overdense lines of sight, which exhibit, respectively, a suppression and a boost w.r.t. the mean in the field of view. The modifications to gravity in these models strengthen the signal w.r.t. ΛCDM in a scale-independent way. We find that the size of this effect is the same for both underdense and overdense lines of sight, which implies that the density field along the overdense directions on the sky is not sufficiently evolved to trigger the suppression effects of the screening mechanism. These results are robust to variations in the minimum halo mass and redshift ranges used to identify the lines of sight, as well as to different line of sight aperture sizes and criteria for their underdensity and overdensity thresholds.

79 ASTRONOMY AND ASTROPHYSICS↗