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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Suppressed star formation by a merging cluster system

We examine the effects of an impending cluster merger on galaxies in the large scale structure (LSS) RX J0910 at z =1.105. Using multi-wavelength data, including 102 spectral members drawn from the Observations of Redshift Evolution in Large Scale Environments (ORELSE) survey and precise photometric redshifts, we calculate star formation rates and map the specific star formation rate density of the LSS galaxies. These analyses along with an investigation of the color-magnitude properties of LSS galaxies indicate lower levels of star formation activity in the region between the merging clusters relative to the outskirts of the system. We suggest that gravitational tidal forces due to the potential of the merging halos may be the physical mechanism responsible for the observed suppression of star formation in galaxies caught between the merging clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel , was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel ), wave vector, and formation time (t f ). We find similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t f s via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.

42 ENGINEERING↗
DOE OSTI2022

Persistence of negative vacancy and self-interstitial formation energies in atomistic models of amorphous silicon

We use classical potential atomistic modeling to demonstrate that negative vacancy and selfinterstitial formation energies are inherently present in amorphous silicon (a-Si). Our conclusions are based on comprehensive calculations of vacancy and self-interstitial formation energies in nine different models, ranging in size from 1000 to 2744 atoms and formed by quenching liquid Si at rates between 10 10 and 10 12 K/s. We account for a range of possible reference energies corresponding to different choices of reservoirs for atoms inserted into or removed from our models. Moreover, we show that successive addition of either vacancies or self-interstitials does not deplete the number of negative formation energy sites. Instead, it further lowers defect formation energies. Furthermore, these findings lead us to conclude that a-Si is not a structure at or near a local enthalpy minimum nor can it be brought to a local enthalpy minimum through the introduction of constitutional defects.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Extension of the sasCIF format and its applications for data processing and deposition

Recent advances in small-angle scattering (SAS) experimental facilities and data analysis methods have prompted a dramatic increase in the number of users and of projects conducted, causing an upsurge in the number of objects studied, experimental data available and structural models generated. To organize the data and models and make them accessible to the community, the Task Forces on SAS and hybrid methods for the International Union of Crystallography and the Worldwide Protein Data Bank envisage developing a federated approach to SAS data and model archiving. Within the framework of this approach, the existing databases may exchange information and provide independent but synchronized entries to users. At present, ways of exchanging information between the various SAS databases are not established, leading to possible duplication and incompatibility of entries, and limiting the opportunities for data-driven research for SAS users. In this work, a solution is developed to resolve these issues and provide a universal exchange format for the community, based on the use of the widely adopted crystallographic information framework (CIF). The previous version of the sasCIF format, implemented as an extension of the core CIF dictionary, has been available since 2000 to facilitate SAS data exchange between laboratories. The sasCIF format has now been extended to describe comprehensively the necessary experimental information, results and models, including relevant metadata for SAS data analysis and for deposition into a database. Processing tools for these files ( sasCIFtools ) have been developed, and these are available both as standalone open-source programs and integrated into the SAS Biological Data Bank, allowing the export and import of data entries as sasCIF files. Software modules to save the relevant information directly from beamline data-processing pipelines in sasCIF format are also developed. Lastly, this update of sasCIF and the relevant tools are an important step in the standardization of the way SAS data are presented and exchanged, to make the results easily accessible to users and to promote further the application of SAS in the structural biology community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Deep Learning-Assisted Real-Time Forward Modeling of Electromagnetic Logging in Complex Formations

Higher dimensional (i.e., 2-D and 3-D) modeling is indispensable to correctly evaluate the responses of electromagnetic logging tools in complex formation environments. However, limited by the high computational cost of rigorous modeling such as finite difference method and the finite element method, the real-time applications in the well logging industry primarily rely on the 1-D forward solver, which would result in erroneous formation evaluation for complex scenarios. As a result, aiming at realizing fast modeling for electromagnetic logging tools in complex formations, this paper proposes a general framework assisted by deep neural networks (DNNs). The framework consists of three modules: earth model classification, parameter extraction, and surrogate construction. Separate DNNs are trained and tested for different modules. The accuracy and efficiency of the DNN assisted fast modeling are validated by several experiments. Here, this study finds that the fast modeling assisted by DNNs is able to calculate the tool responses and reconstruct the subsurface formations in real-time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Formation kinetics and thermodynamic stability of the Aurivillius compounds in Bi 4 Ti 3 O 12 –BiFeO 3 system

Abstract The Aurivillius compounds in the Bi 2 O 3 –Fe 2 O 3 –TiO 2 system, combining ferroelectric, semiconducting, and ferromagnetic properties, have attracted particular interest. Formation kinetics and thermodynamic stability are the fundamental knowledge needed for modeling and predicting the temporal microstructure and property evolution during materials processing but have not yet been addressed by quantitative experimental measurement. This article focuses on the Bi n +1 Fe n –3 Ti 3 O 3 n +3 Aurivillius compounds on the Bi 4 Ti 3 O 12 –BiFeO 3 tie‐line to elucidate the mechanisms and thermodynamic controls responsible for phase formation of compounds with various perovskite‐like layers. Five high‐purity Aurivillius compounds Bi 4 Ti 3 O 12 , Bi 5 FeTi 3 O 15 , Bi 6 Fe 2 Ti 3 O 18 , Bi 7 Fe 3 Ti 3 O 21 , and Bi 8 Fe 4 Ti 3 O 24 with integer n = 3–7 values were synthesized and their phase transformation properties and enthalpies of formation were studied by X‐ray diffraction in situ, high temperature differential scanning calorimetry, and high temperature oxide melt solution calorimetry. Thermodynamic stability of the compounds decreases with increasing n , and formation kinetics gradually slow down, demonstrating the inherent difficulty to synthesize pure Aurivillius compounds with n larger than 8. This difficulty was confirmed by an impurity phase coexisting with Bi 9 Fe 5 Ti 3 O 27 .

Gong, Weiping↗
DOE OSTI2018

Study of plasma induced nanostructure formation and surface morphology changes on tungsten and stainless steel at atmospheric pressure

The formation of nanostructures such as “fuzz,” holes, and flakes was observed on tungsten and stainless steel anodes in a 1 atm glow discharge with helium as the feed gas. The structures exhibited morphology similar to the tungsten fuzz growth observed in experiments that simulate wall conditions in fusion reactors, suggesting that similar physics may be present in both scenarios. The anode surface temperature ranged between 1000 and 1300 K with an ion fluence rate of order 10 24 s -1 m -2 . In this work, scanning electron microscope and transmission electron microscope were used to characterize the evolution of nanostructure formation as a function of time. Observed nanostructures were found to vary with the morphology of the discharge plasma attachment. The composition of the structures was found to be predominantly the native metal by using energy dispersive x-ray spectroscopy. This work gives some insight into the formation of nanostructures at atmospheric pressure, which not only has applications for material processing, but also provides potentially another avenue to study fuzz formation processes relevant to fusion plasma-wall interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Multicomponent new particle formation from sulfuric acid, ammonia, and biogenic vapors

A major fraction of atmospheric aerosol particles, which affect both air quality and climate, form from gaseous precursors in the atmosphere. Highly oxygenated organic molecules (HOMs), formed by oxidation of biogenic volatile organic compounds, are known to participate in particle formation and growth. However, it is not well understood how they interact with atmospheric pollutants, such as nitrogen oxides (NO x ) and sulfur oxides (SO x ) from fossil fuel combustion, as well as ammonia (NH 3 ) from livestock and fertilizers. Here, we show how NO x suppresses particle formation, while HOMs, sulfuric acid, and NH 3 have a synergistic enhancing effect on particle formation. We postulate a novel mechanism, involving HOMs, sulfuric acid, and ammonia, which is able to closely reproduce observations of particle formation and growth in daytime boreal forest and similar environments. The findings elucidate the complex interactions between biogenic and anthropogenic vapors in the atmospheric aerosol system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

LiH formation and its impact on Li batteries revealed by cryogenic electron microscopy

Little is known about how evolved hydrogen affects the cycling of Li batteries. Hypotheses include the formation of LiH in the solid-electrolyte interphase (SEI) and dendritic growth of LiH. Here, we discover that LiH formation in Li batteries likely follows a different pathway: Hydrogen evolved during cycling reacts to nucleate and grow LiH within already deposited Li metal, consuming active Li. We provide the evidence that LiH formed in Li batteries electrically isolates active Li from the current collector that degrades battery capacity. We detect the coexistence of Li metal and LiH also on graphite and silicon anodes, showing that LiH forms in most Li battery anode chemistries. Last, we find that LiH has its own SEI layer that is chemically and structurally distinct from the SEI on Li metal. Our results highlight the formation mechanism and chemical origins of LiH, providing critical insight into how to prevent its formation.

25 ENERGY STORAGE↗
DOE OSTI2020

Astronomical context of Solar System formation from molybdenum isotopes in meteorite inclusions

Calcium-aluminum–rich inclusions (CAIs) in meteorites are the first solids to have formed in the Solar System, defining the epoch of its birth on an absolute time scale. This provides a link between astronomical observations of star formation and cosmochemical studies of Solar System formation. We show that the distinct molybdenum isotopic compositions of CAIs cover almost the entire compositional range of material that formed in the protoplanetary disk. We propose that CAIs formed while the Sun was in transition from the protostellar to pre–main sequence (T Tauri) phase of star formation, placing Solar System formation within an astronomical context. Our results imply that the bulk of the material that formed the Sun and Solar System accreted within the CAI-forming epoch, which lasted less than 200,000 years.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Formation of the structure of gold nanoclusters during crystallization

The structure formation in gold nanoparticles 1.6-5.0 nm in diameter is studied by molecular dynamics simulation using a tight-binding potential. The simulation shows that the initial fcc phase in small Au clusters transforms into other structural modifications as temperature changes. As the cluster size increases, the transition temperature shifts toward the melting temperature of the cluster. The effect of various crystallization conditions on the formation of the internal structure of gold nanoclusters is studied in terms of microcanonical and canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during crystallization is found to be characterized by a clear effect of the particle size on the stability of a certain isomer modification. Nickel and copper clusters are shown to exhibit common features in the formation of their structural properties, whereas gold clusters demonstrate much more complex behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The formation of correlated states and optimization of the tunnel effect for low-energy particles under nonmonochromatic and pulsed action on a potential barrier

We consider peculiarities of the formation of a coherent correlated state (CCS) of a low-energy particle under frequency modulation of parameters of a harmonic oscillator that contains this particle by a broadband nonmonochromatic or asymmetric pulsed action. It is shown that in the case of modulation with frequency-normalized intensity, the maximum efficiency of CCS formation corresponds to a narrow-band action, while broadband modulation is optimal for the action with a constant spectral density. As in the case of monochromatic modulation, the maximum correlation coefficient, |r|{sub max}, under the nonmonochromatic action corresponds to parametric resonance at frequency Ω ≈ 2ω{sub 0}. Under a pulsed action, the maximum efficiency of CCS formation and, hence, the maximum probability of the tunnel effect, correspond to pulsed modulation with a short leading edge and a long trailing edge. In particular, under the action of a pulsed magnetic field with an amplitude of 10 kOe and the leading edge duration of 2 × 10{sup –7} s on a gas with deuterium ions, a CCS can be formed with the correlation coefficient |r|{sub max} ≈ 0.9998, for which the tunneling effect probability under the dd interaction at temperature T ≈ 300–500 K increases from D{sub r=0} ≈ 10{sup −80} to D{sub |r|{sub m{sub a{sub x=0.9998}}}}≈0.1. This process can occur in a gas with particle number density n < n{sub cr} ≈ 10{sup 17} cm{sup −3}. The method of CCS formation makes it possible to explain the results of an experiment in which substantial isotope changes were detected when a pulsed electric current and magnetic-field generation occurred.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Peculiarities of Phase Formation in TbBO{sub 3} during Isothermal Annealing

Detailed X-ray studies of changes in the structure of terbium orthoborate TbBO{sub 3} in the course of successive high-temperature isothermal annealing of the initial mixture in the form of an amorphous precursor and in the form of a homogenized mixture of microcrystalline Tb{sub 7}O{sub 12} and B{sub 2}O{sub 3} powders have been carried out. It is shown that the formation of TbBO{sub 3} crystals in both cases occurs through the formation of intermediate two-phase states. Particularly, the triclinic high-temperature ν-TbBO{sub 3} phase is formed already at the first crystallization stages (about 600°C) almost simultaneously with the equilibrium vaterite modification of TbBO{sub 3} (sp. gr. P63/mmc) during low-temperature annealing of an amorphous precursor, which transforms into the vaterite modification at an annealing temperature of 850°C. The phase of monoclinic terbium trioxoborate TbB{sub 3}O{sub 6} is formed at the first stages of phase formation (about 800°C) almost simultaneously with the vaterite phase when the feedstock is annealed in the form of a homogenized mixture of microcrystalline Tb{sub 7}O{sub 12} and B{sub 2}O{sub 3} powders. It also transforms into the vaterite modification at an annealing temperature of 950°, which is preserved up to the highest annealing temperatures in the experiment (1200°C). A hypothetical explanation of the formation of such two-phase states during low-temperature annealing of the feedstock and their disappearance at higher annealing temperatures is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Formation of a Nanophase Wetting Layer and Metal Growth on a Semiconductor

Based on the data on the atomic density of a film and degree of its homogeneity during the formation of the interface between 3d transition metals (Cr, Co, Fe, or Cu) and silicon, a new concept of forming a contact between a reactive metal and a semiconductor has been justified. According to this concept, the low-temperature vapor-phase deposition of a metal onto a semiconductor is accompanied by the formation of a two-dimensional nanophase wetting layer of a metal or its mixture with silicon with a thickness of several monolayers, which significantly affects the interface formation and structure. This concept changes a perspective of forming a contact between a metal and a semiconductor substrate: it is necessary to take into account not only the formation of surface phases and clusters and/or the mixing process, but also the effect of elastic wetting of a substrate by the forming phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Simple Ontology Format (SOFT)

Simple Ontology Format (SOFT) library and file format specification provides a set of simple tools for developing and maintaining ontologies. The library, implemented as a perl module, supports parsing and verification of the files in SOFt format, operations with ontologies (adding, removing, or filtering of entities), and converting of ontologies into other formats. SOFT allows users to quickly create ontologies using only a basic text editor, verify it, and portray it in a graph layout system using customized styles.

Sorokine, Alexandre↗
DOE OSTI2021

Aerosol–Ice Formation Closure: A Southern Great Plains Field Campaign

Prediction of ice formation in clouds presents one of the grand challenges in the atmospheric sciences. Immersion freezing initiated by ice-nucleating particles (INPs) is the dominant pathway of primary ice crystal formation in mixed-phase clouds, where supercooled water droplets and ice crystals coexist, with important implications for the hydrological cycle and climate. However, derivation of INP number concentrations from an ambient aerosol population in cloud-resolving and climate models remains highly uncertain. We conducted an aerosol–ice formation closure pilot study using a field-observational approach to evaluate the predictive capability of immersion freezing INPs. The closure study relies on collocated measurements of the ambient size-resolved and single-particle composition and INP number concentrations. The acquired particle data serve as input in several immersion freezing parameterizations, which are employed in cloud-resolving and climate models, for prediction of INP number concentrations. We discuss in detail one closure case study in which a front passed through the measurement site, resulting in a change of ambient particle and INP populations. We achieved closure in some circumstances within uncertainties, but we emphasize the need for freezing parameterization of potentially missing INP types and evaluation of the choice of parameterization to be employed. Overall, this closure pilot study aims to assess the level of parameter details and measurement strategies needed to achieve aerosol–ice formation closure. Furthermore, the closure approach is designed to accurately guide immersion freezing schemes in models, and ultimately identify the leading causes for climate model bias in INP predictions.

58 GEOSCIENCES↗
DOE OSTI2019

Generation of synthetic dielectric dispersion logs in organic-rich shale formations using neural-network models

Dielectric dispersion (DD) logs acquired in subsurface geologic formations generally are composed of conductivity ([Formula: see text]) and relative permittivity ([Formula: see text]) measurements at four discrete frequencies in the range of 10 MHz to 1 GHz. Acquisition of DD logs in subsurface formations is operationally challenging, and it requires a hard-to-deploy infrastructure. We developed three supervised neural-network-based predictive methods to process conventional, easy-to-acquire subsurface logs for generating the eight DD logs acquired at four frequencies. These predictive methods will improve reservoir characterization in the absence of a DD logging tool. The predictive methods are tested in three wells intersecting organic-rich shale formations of the Permian Basin and the Bakken Shale. The first method predicts the eight dispersion logs simultaneously using a single artificial neural network (ANN) model, whereas the second method simultaneously predicts the four conductivity dispersion logs using one ANN model, followed by simultaneous prediction of four permittivity dispersion logs using a second ANN model. The third method sequentially predicts the eight dispersion logs, one at a time using eight sequential ANN models, based on a predetermined ranking of the prediction accuracy for each of the eight DD logs when simultaneously generated. Considering that the conventional and DD logs are recorded more than 10,000 ft deep in the subsurface using logging tools that are run at different times in rugose boreholes for sensing the near-wellbore geologic formation, the data used in this predictive work is prone to noise and biases that tend to adversely affect the prediction performances of the proposed methods. In terms of normalized root-mean square error (Nrms error), the prediction performances of the second predictive method are 8.5% worse and 6.2% better for the conductivity and permittivity dispersion logs, respectively, as compared with those of the first predictive method. The third method has best prediction performance for permittivity dispersion logs, which is 0.089 in terms of the Nrms error.

Geochemistry & Geophysics↗
DOE OSTI2021

Relaxation behavior in low-frequency complex conductivity of sands caused by bacterial growth and biofilm formation by Shewanella oneidensis under a high-salinity condition

Complex electrical conductivity is increasingly used to monitor subsurface processes associated with microbial activities because microbial cells mostly have surface charges and thus electrical double layers. Although highly saline environments are frequently encountered in coastal and marine sediments, there are limited data available on the complex conductivity associated with microbial activities under a high-salinity condition. Therefore, we have developed the spectral responses of complex conductivity of sand associated with bacterial growth and biofilm formation under a highly saline condition of approximately 1% salinity and approximately 2 S/m pore water conductivity with an emphasis on relaxation behavior. A column test is performed, in which the model bacteria Shewanella oneidensis MR-1 are stimulated for cell growth and biofilm formation in a sand pack, whereas the complex conductivity is monitored from 0.01 Hz to 10 kHz. The test results indicate that the real conductivity increases in the early stage due to the microbial metabolites and the increased surface conduction with cell growth but soon begin to decrease because of the reduction of charge passages due to bioclogging. However, the imaginary conductivity significantly increases with time, and clear bell-shaped relaxation behaviors are observed with the peak frequency of 0.1–1 Hz, associated with the double-layer polarization of cells and electrically conductive pili and biofilms. The Cole-Cole relaxation model appears to capture such relaxation behaviors well, and the modeling results indicate gradual increases in normalized chargeability and decreases in relaxation time during bacterial growth and biofilm formation in the highly saline condition. Comparison with previous literature confirms that the high-salinity condition further increases the normalized chargeability, whereas it suppresses the phase shift and thus the imaginary conductivity. Our results suggest that the complex conductivity can effectively capture microbial biomass formation in sands under a highly saline condition.

58 GEOSCIENCES↗