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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Stochastic Simulation of Isotopic Exchange Mechanisms for Fe(II)-Catalyzed Recrystallization of Goethite

Understanding Fe(II)-catalyzed transformations of Fe(III)- (oxyhydr)oxides is critical for correctly interpreting stable isotopic distributions and for predicting the fate of metal ions in the environment. Recent Fe isotopic tracer experiments have shown that goethite undergoes rapid recrystallization without phase change when exposed to aqueous Fe(II). The proposed explanation is oxidation of sorbed Fe(II) and reductive Fe(II) release coupled 1:1 by electron conduction through crystallites. Given the availability of two tracer exchange data sets that explore pH and particle size effects (e.g., Handler et al. Environ. Sci. Technol. 2014, 48, 11302-11311; Joshi and Gorski Environ. Sci. Technol. 2016, 50, 7315-7324), we developed a stochastic simulation that exactly mimics these experiments, while imposing the 1:1 constraint. We find that all data can be represented by this model, and unifying mechanistic information emerges. At pH 7.5 a rapid initial exchange is followed by slower exchange, consistent with mixed surface- and diffusion-limited kinetics arising from prominent particle aggregation. At pH 5.0 where aggregation and net Fe(II) sorption are minimal, that exchange is quantitatively proportional to available particle surface area and the density of sorbed Fe(II) is more readily evident. Our analysis reveals a fundamental atom exchange rate of ~10-5 Fe nm-2 s-1, commensurate with some of the reported reductive dissolution rates of goethite, suggesting Fe(II) release is the rate-limiting step in the conduction mechanism during recrystallization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Geometric imaging of borophene polymorphs with functionalized probes

A common characteristic of borophene polymorphs is the presence of hollow hexagons (HHs) in an otherwise triangular lattice. The vast number of possible HH arrangements underlies the polymorphic nature of borophene, and necessitates direct HH imaging to definitively identify its atomic structure. While borophene has been imaged with scanning tunneling microscopy using conventional metal probes, the convolution of topographic and electronic features hinders unambiguous identification of the atomic lattice. Here, we overcome these limitations by employing CO-functionalized atomic force microscopy to visualize structures corresponding to boron-boron covalent bonds. Additionally, we show that CO-functionalized scanning tunneling microscopy is an equivalent and more accessible technique for HH imaging, confirming the v1/5 and v1/6 borophene models as unifying structures for all observed phases. Using this methodology, a borophene phase diagram is assembled, including a transition from rotationally commensurate to incommensurate phases at high growth temperatures, thus corroborating the chemically discrete nature of borophene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Barrier height formation in organic blends/metal interfaces: Case of tetrathiafulvalene-tetracyanoquinodimethane/Au(111)

The interface between the tetrathiafulvalene/tetracyanoquinodimethane (TTF-TCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the molecule transport gaps. Given the strong donor and acceptor characters of the TTF and TCNQ molecules, respectively, there is a strong intermolecular interaction, with a relatively high charge transfer between the two organic materials, and between the organic layer and the metal surface. We find that the TCNQ LUMO peak is very close to the Fermi level; due to the interaction with the metal surface, the organic molecular levels are broadened, creating an important induced density of interface states (IDIS). We show that the interface energy level alignment is controlled by the charge transfer between TTF, TCNQ, and Au, and by the molecular dipoles created in the molecules because of their deformations when adsorbed on Au(111). A generalization of the Unified-IDIS model, to explain how the interface energy levels alignment is achieved for the case of this blended donor/acceptor organic layer, is presented by introducing matrix equations associated with the Charge Neutrality Levels of both organic materials and with their intermixed screening properties.

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

Double-gated Si NW FET sensors: Low-frequency noise and photoelectric properties

The transport, noise, and photosensitivity properties of an array of silicon nanowire (NW) p{sup +}-p-p{sup +} field-effect transistors (FETs) are investigated. The peculiarities of photosensitivity and detectivity are analyzed over a wide spectrum range. The absorbance of p-Si NW shifts to the short wavelength region compared with bulk Si. The photocurrent and photosensitivity reach increased values in the UV range of the spectrum at 300 K. It is shown that sensitivity values can be tuned by the drain-source voltage and may reach record values of up to 2–4 A/W at a wavelength of 300 nm at room temperature. Low-frequency noise studies allow calculating the photodetectivity values, which increase with decreasing wavelength down to 300 nm. We show that the drain current of Si NW biochemical sensors substantially depends on pH value and the signal-to-noise ratio reaches the high value of 10{sup 5}. Increasing pH sensitivity with gate voltage is revealed for certain source-drain currents of pH-sensors based on Si NW FETs. The noise characteristic index decreases from 1.1 to 0.7 with the growth of the liquid gate voltage. Noise behavior is successfully explained in the framework of the correlated number-mobility unified fluctuation model. pH sensitivity increases as a result of the increase in liquid gate voltage, thus giving the opportunity to measure very low proton concentrations in the electrolyte medium at certain values of the liquid gate voltage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Simulations of nonradiative processes in semiconductor nanocrystals

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron–hole and exciton–phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. Here, we focus on the description of both electron–hole and exciton–phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II–VI and III–V semiconductor NCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

AKARI OBSERVATIONS OF BROWN DWARFS. II. CO{sub 2} AS PROBE OF CARBON AND OXYGEN ABUNDANCES IN BROWN DWARFS

Recent observations with the infrared astronomical satellite AKARI have shown that the CO{sub 2} bands at 4.2 {mu}m in three brown dwarfs are much stronger than expected from the unified cloudy model (UCM) based on recent solar C and O abundances. This result has been a puzzle, but we now find it is simply due to the effect of C and O abundances. We show that these strong CO{sub 2} bands can be explained with the UCMs based on the classical C and O abundances (log A{sub C} and log A{sub O}), which are about 0.2 dex larger compared to the recent values. Since three other brown dwarfs could be interpreted fairly well with the recent solar C and O abundances, we require at least two model sequences based on the different chemical compositions to interpret all the AKARI spectra. The reason is that the CO{sub 2} band is especially sensitive to C and O abundances, since the CO{sub 2} abundance depends approximately on A{sub C} A{sup 2}{sub O}-the cube of C and O abundances. For this reason, even low-resolution spectra of very cool dwarfs, especially of CO{sub 2}, cannot be understood unless a model with proper abundances is applied. For the same reason, CO{sub 2} is an excellent indicator of C and O abundances, and we can now estimate C and O abundances of brown dwarfs as follows: Three of the six brown dwarfs observed with AKARI should have high C and O abundances similar to the classical solar values (e.g., log A{sub C} = 8.60 and log A{sub O} = 8.92), but the other three may have low C and O abundances similar to the recent solar values (e.g., log A{sub C} = 8.39 and log A{sub O} = 8.69). This result implies that three of the six brown dwarfs are highly metal-rich relative to the Sun, if the recent solar C and O abundances are correct.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

AKARI OBSERVATIONS OF BROWN DWARFS. III. CO, CO{sub 2}, AND CH{sub 4} FUNDAMENTAL BANDS AND PHYSICAL PARAMETERS

We investigate variations in the strengths of three molecular bands, CH{sub 4} at 3.3 {mu}m, CO at 4.6 {mu}m, and CO{sub 2} at 4.2 {mu}m, in 16 brown dwarf spectra obtained by AKARI. Spectral features are examined along the sequence of source classes from L1 to T8. We find that the CH{sub 4} 3.3 {mu}m band is present in the spectra of brown dwarfs later than L5, and the CO 4.6 {mu}m band appears in all spectral types. The CO{sub 2} absorption band at 4.2 {mu}m is detected in late-L and T-type dwarfs. To better understand brown dwarf atmospheres, we analyze the observed spectra using the Unified Cloudy Model. The physical parameters of the AKARI sample, i.e., atmospheric effective temperature T {sub eff}, surface gravity log g, and critical temperature T {sub cr}, are derived. We also model IRTF/SpeX and UKIRT/CGS4 spectra in addition to the AKARI data in order to derive the most probable physical parameters. Correlations between the spectral type and the modeled parameters are examined. We confirm that the spectral-type sequence of late-L dwarfs is not related to T {sub eff}, but instead originates as a result of the effect of dust.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MAGNETOHYDRODYNAMIC WAVES AND CORONAL HEATING: UNIFYING EMPIRICAL AND MHD TURBULENCE MODELS

We present a new global model of the solar corona, including the low corona, the transition region, and the top of the chromosphere. The realistic three-dimensional magnetic field is simulated using the data from the photospheric magnetic field measurements. The distinctive feature of the new model is incorporating MHD Alfven wave turbulence. We assume this turbulence and its nonlinear dissipation to be the only momentum and energy source for heating the coronal plasma and driving the solar wind. The difference between the turbulence dissipation efficiency in coronal holes and that in closed field regions is because the nonlinear cascade rate degrades in strongly anisotropic (imbalanced) turbulence in coronal holes (no inward propagating wave), thus resulting in colder coronal holes, from which the fast solar wind originates. The detailed presentation of the theoretical model is illustrated with the synthetic images for multi-wavelength EUV emission compared with the observations from SDO AIA and STEREO EUVI instruments for the Carrington rotation 2107.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

UNIFICATION SCHEME OF RADIO GALAXIES AND QUASARS FALSIFIED BY THEIR OBSERVED SIZE DISTRIBUTIONS

In the currently popular orientation-based unified scheme, a radio galaxy appears as a quasar when its principal radio-axis happens to be oriented within a certain cone opening angle around the observer's line of sight. Due to geometrical projection, the observed sizes of quasars should therefore appear smaller than those of radio galaxies. We show that this simple, unambiguous prediction of the unified scheme is not borne out by the actually observed angular sizes of radio galaxies and quasars. Except in the original 3CR sample, based on which the unified scheme was proposed, in other much larger samples no statistically significant difference is apparent in the size distributions of radio galaxies and quasars. The population of low-excitation radio galaxies with apparently no hidden quasars inside, which might explain the observed excess number of radio galaxies at low redshifts, cannot account for the absence of any foreshortening of the sizes of quasars at large redshifts. On the other hand, from infrared and X-ray studies, there is evidence of a hidden quasar within a dusty torus in many radio galaxies, at z > 0.5. It is difficult to reconcile this with the absence of foreshortening of quasar sizes at even these redshifts, and perhaps one has to allow that the major radio axis may not have anything to do with the optical axis of the torus. Otherwise, to resolve the dichotomy of radio galaxies and quasars, a scheme quite different from the present might be required.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A unified lense-thirring precession model for optical and X-ray quasi-periodic oscillations in black hole binaries

Recent observations of accreting black holes reveal the presence of quasi-periodic oscillations (QPO) in the optical power density spectra. The corresponding oscillation periods match those found in X-rays, implying a common origin. Among the numerous suggested X-ray QPO mechanisms, some may also work in the optical. However, their relevance to the broadband—optical through X-ray—spectral properties have not been investigated. For the first time, we discuss the QPO mechanism in the context of the self-consistent spectral model. We propose that the QPOs are produced by Lense-Thirring precession of the hot accretion flow, whose outer parts radiate in optical wavelengths. At the same time, its innermost parts are emitting X-rays, which explains the observed connection of QPO periods. We predict that the X-ray and optical QPOs should be either in phase or shifted by half a period, depending on the observer position. We investigate the QPO harmonic content and find that the variability amplitudes at the fundamental frequency are larger in the optical, while the X-rays are expected to have strong harmonics. We then discuss the QPO spectral dependence and compare the expectations to the existing data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quartet-based inference is statistically consistent under the unified duplication-loss-coalescence model

Abstract Motivation The classic multispecies coalescent (MSC) model provides the means for theoretical justification of incomplete lineage sorting-aware species tree inference methods. This has motivated an extensive body of work on phylogenetic methods that are statistically consistent under MSC. One such particularly popular method is ASTRAL, a quartet-based species tree inference method. Novel studies suggest that ASTRAL also performs well when given multi-locus gene trees in simulation studies. Further, Legried et al. recently demonstrated that ASTRAL is statistically consistent under the gene duplication and loss model (GDL). GDL is prevalent in evolutionary histories and is the first core process in the powerful duplication-loss-coalescence evolutionary model (DLCoal) by Rasmussen and Kellis. Results In this work, we prove that ASTRAL is statistically consistent under the general DLCoal model. Therefore, our result supports the empirical evidence from the simulation-based studies. More broadly, we prove that the quartet-based inference approach is statistically consistent under DLCoal. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Introducing the Bacterial and Viral Bioinformatics Resource Center (BV-BRC): a resource combining PATRIC, IRD and ViPR

The National Institute of Allergy and Infectious Diseases (NIAID) established the Bioinformatics Resource Center (BRC) program to assist researchers with analyzing the growing body of genome sequence and other omics-related data. In this report, we describe the merger of the PAThosystems Resource Integration Center (PATRIC), the Influenza Research Database (IRD) and the Virus Pathogen Database and Analysis Resource (ViPR) BRCs to form the Bacterial and Viral Bioinformatics Resource Center (BV-BRC) https://www.bv-brc.org/. The combined BV-BRC leverages the functionality of the bacterial and viral resources to provide a unified data model, enhanced web-based visualization and analysis tools, bioinformatics services, and a powerful suite of command line tools that benefit the bacterial and viral research communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

BioPortal: an open community resource for sharing, searching, and utilizing biomedical ontologies

Abstract BioPortal (https://bioportal.bioontology.org) is the world’s most comprehensive repository of biomedical ontologies. It provides infrastructure for finding, sharing, searching, and utilizing biomedical ontologies. Launched in 2005, BioPortal now includes 1549 ontologies (1182 of them public). Its open, freely accessible website enables anyone (i) to browse the ontology library, (ii) to search for terms across ontologies, (iii) to browse mappings between terms, (iv) to see popularity ratings and recommendations on which ontologies are most relevant to their use cases, (v) to annotate text with ontology terms, (vi) to submit an ontology, and (vii) to request ontology changes. The library of ontologies can be accessed programmatically via a REST application programming interface (API). Recent enhancements include a BioPortal knowledge graph that integrates knowledge from multiple ontologies; a unified data model for interoperability with other knowledge sources; ontology popularity ratings and recommendations for relevant ontologies; and the ability to request ontology changes via a simple user interface that automatically converts user change requests to GitHub Pull Requests that specify the edits that will be made to the ontology upon approval.

Vendetti, Jennifer↗
DOE OSTI2020

Off-shell effective energy theory: A unified treatment of the Hubbard model from $\textit{d} = 1$ to $\textit{d = ∞}$

Here we propose an exact formalism, off-shell effective energy theory (OET), which provides a thermodynamic description of a generic quantum Hamiltonian. The OET is based on a partitioning of the Hamiltonian and a corresponding density matrix ansatz constructed from an off-shell extension of the equilibrium density matrix; and there are dual realizations based on a given partitioning. To approximate OET, we introduce the central point expansion (CPE), which is an expansion of the density matrix ansatz, and we renormalize the CPE using a standard expansion of the ground-state energy. In this work we showcase the OET for the one-band Hubbard model in $\textit{d}$ = 1 , 2, and $\infty$, using a partitioning between kinetic and potential energy, yielding two realizations denoted as $\mathcal{K}$ and $\mathcal{X}$. OET shows favorable agreement with exact or state-of-the-art results over all parameter space, and has a negligible computational cost. Physically, $\mathcal{K}$ describes the Fermi liquid, while $\mathcal{X}$ gives an analogous description of both the Luttinger liquid and the Mott insulator. Our approach should find broad applicability in lattice model Hamiltonians, in addition to real materials systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Optical conductivity of multi-Weyl semimetals

Multi-Weyl semimetals are new types of Weyl semimetals which have anisotropic nonlinear energy dispersion and a topological charge larger than one, thus exhibiting a unique quantum response. Using a unified lattice model, we calculate the optical conductivity numerically in the multi-Weyl semimetal phase and in its neighboring gapped states, and obtain the characteristic frequency dependence of each phase analytically using a low-energy continuum model. The frequency dependence of longitudinal and transverse optical conductivities obeys scaling relations that are derived from the winding number of the parent multi-Weyl semimetal phase and can be used to distinguish these electronic states of matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗