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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Two-temperature interpretation of dissociation rate data for N2 and O2

The existing experimental data on dissociation of nitrogen and oxygen obtained using shock-tubes during the 1960's and 1970's are reinterpreted using the two-temperature thermo-chemical model developed recently in order to determine the rate coefficients consistent with the model. In this model, the vibrational-electronic temperature is calculated by integrating a separate conservation equation accounting for the suppression of vibrational energy during dissociation due to preferential removal of high vibrational states. The rate coefficient is assumed to be a function of the geometrically-averaged temperature between the translational-rotational temperature and the vibrational-electronic temperature. By comparing the computed overall and species densities with the experimental data, the rate coefficient values most consistent with the model, and their ranges of uncertainty, are deduced for dissociation of N2 through collisions with N2 or N, and for O2 through collisions with O2, O or N2. It is seen that a single set of such rate coefficients fit all existing experimental data closely. According to the two-temperature model, density and species density are insensitive to the rate coefficients, and so the rate coefficients so determined are uncertain to within a factor of at least 1.5.

Park, Chul↗
DOE OSTI2018

Factors controlling seasonal groundwater and solute flux from snow‐dominated basins

Abstract Critical zone influences on hydrologic partitioning, subsurface flow paths and reactions along these flow paths dictate the timing and magnitude of groundwater and solute flux to streams. To isolate first‐order controls on seasonal streamflow generation within highly heterogeneous, snow‐dominated basins of the Colorado River, we employ a multivariate statistical approach of end‐member mixing analysis using a suite of daily chemical and isotopic observations. Mixing models are developed across 11 nested basins (0.4 to 85 km 2 ) spanning a gradient of climatological, physical, and geological characteristics. Hydrograph separation using rain, snow, and groundwater as end‐members indicates that seasonal contributions of groundwater to streams is significant. Mean annual groundwater flux ranges from 12% to 33% whereas maximum groundwater contributions of 17% to 50% occur during baseflow. The direct relationship between snow water equivalent and groundwater flux to streams is scale dependent with a trend toward self‐similarity when basins exceed 5.5 km 2 . We find groundwater recharge increases in basins of high relief and within the upper subalpine where maximum snow accumulation is coincident with reduced conifer cover and lower canopy densities. The mixing model developed for the furthest downstream site did not transfer to upstream basins. The resulting error in predicted stream concentrations points toward weathering reactions as a function of source rock and seasonal shifts in flow path. Additionally, the potential for microbial sulfate reduction in floodplain sediments along a low‐gradient, meandering portion of the river is sufficient to modify hillslope contributions and alter mixing ratios in the analysis. Soil flushing in response to snowmelt is not included as an end‐member but is identified as an important mechanism for release of solutes from these mountainous watersheds. End‐member mixing analysis used in combination with high‐frequency observations reveals important aspects of catchment hydrodynamics across scale.

Carroll, Rosemary W. H.↗
DOE OSTI2025

Electronic effects in radiation-induced collision cascades in nickel

The accurate treatment of electronic effects in multi-million-atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the fidelity of a recently developed two-temperature molecular dynamics model implementing an electron density-dependent coupling of electronic and atomic subsystems for cascade simulations in nickel. We show that the parameter-free model realistically captures the instantaneous energy losses during all stages of the highly nonequilibrium cascade process. Our simulations predict two distinct coupling regimes, corresponding to the rapid energy losses through electronic stopping in the early stages of the cascade and to the slow equilibration through the electron-phonon coupling mechanism in the later stages, without the use of separate models or coupling terms. The intermediate stage of the cascade dynamics displays a complex energy transfer between the subsystems, which cannot be interpreted by comparison to either electronic stopping or electron-phonon coupling theories. We therefore compare the predicted atomic mixing, which is sensitive to the energy losses during the intermediate cascade stage, with experimental ion beam mixing measurements. We find good agreement with the experiments, validating the coupling model for the intermediate stage of the cascade. Predictions of final defect numbers and cluster sizes are found in line with the results from conventional electronic stopping-based methods, while significantly reducing the theoretical uncertainty in the outcomes of conventional models stemming from arbitrary choices of thresholds for different coupling terms. Our results represent a notable improvement in cascade damage predictions in nickel, providing validation of the electron density-dependent coupling model for radiation damage simulations in general. The results lead us to propose an interpretation of the electronic energy losses in the intermediate regime of velocities, where we find an effectively nonlinear dissipation.

Crystal defects↗
NASA NTRSDate not supplied

Constraints on triple oxygen isotope kinetics

The general assumption that systems are in equilibrium is convenient, but imperfect. Instead, the partial or full expression of kinetic reaction steps may need to be determined. Using an isotope fractionation Monte-Carlo model under the harmonic approximation (Figure 1 envelopes), we find the range of kinetic isotope effects (i.e., resulting from unidirectional chemical reactions) contains and exceeds the range of accessible equilibrium isotope effects. For the 16O-17O-18O system, accessible kinetic isotope effects can yield Δ′17O variations as large 0.8‰ from a single kinetic fractionation step. Reactions that yield the largest deviations from equilibrium are those with the largest molecular mass difference between decomposition fragments, typically the two products, such as a gas and solid generated from the thermal decomposition of an initial solid. For example, previously published experiments on the thermal decomposition of calcite (CaCO3) and dehydroxylation of brucite (Mg(OH)2) are matched by density functional theory models of each kinetic isotope effect, thus revealing their origin in mass-dependent reaction. Beyond oxygen, our approach applies to any system with more than two isotopes.

Oxygen isotopes↗
DOE OSTI2022

Accurate parameterization of the kinetic energy functional

The absence of a reliable formulation of kinetic energy density functional has hindered the development of orbital free density functional theory. Using the data-aided learning paradigm, we propose a simple prescription to accurately model the kinetic energy density of any system. Our method relies on a dictionary of functional forms for local and nonlocal contributions which have been proposed in the literature and the appropriate coefficients are calculated via a linear regression framework. To model the nonlocal contributions, we explore two new nonlocal functionals - a functional that captures fluctuations in electronic density and a functional that incorporates gradient information. Since, the analytical functional forms of the kernels present in these nonlocal terms are not known from theory, we propose a basis function expansion to model these seemingly difficult nonlocal quantities. This allows us to easily reconstruct kernels for any system using only a few structures. The proposed method is able to learn kinetic energy densities and total kinetic energies of molecular and periodic systems, such as H 2 , LiH, LiF and a one-dimensional chain of 8 hydrogens using data from Kohn-Sham density functional theory calculations for only a few structures. For the ease of reproduction, codes used to generate the models are provided in the supporting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

A comparative study of plasma expansion events in the polar wind

The temporal characteristics of the polar wind have been studied using a simplified set of collisionless equations and a full set of hydrodynamic equations which contained continuity, momentum, and energy equations for H(+), O(+), and electrons, including collisional conductivities and variable isotropic, ion and electron temperatures. The temporal evolution of the polar wind was modeled for initial, extended density depletions of factors of 3, 10, and 100 starting at several altitudes for each model. Comparison of the results from the two models showed the same temporal characteristics for the polar wind densities, flow velocities, and escape fluxes. The characteristics of plasma expansion are presented. It is found that the propagation velocities of the disturbance vary with the level of the depletion.

Gombosi, Tamas I.↗
DOE OSTI2022

Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Phenol is an important model compound to understand the thermocatalytic (TCH) and electrocatalytic hydrogenation (ECH) of biomass to biofuels. Although Pt and Rh are among the most studied catalysts for aqueous-phase phenol hydrogenation, the reason why certain facets are active for ECH and TCH is not fully understood. Herein, we identify the active facet of Pt and Rh catalysts for aqueous-phase hydrogenation of phenol and explain the origin of the size-dependent activity trends of Pt and Rh nanoparticles. Phenol adsorption energies extracted on the active sites of Pt and Rh nanoparticles on carbon by fitting kinetic data show that the active sites adsorb phenol weakly. We predict that the turnover frequencies (TOFs) for the hydrogenation of phenol to cyclohexanone on Pt(111) and Rh(111) terraces are higher than those on (221) stepped facets based on density functional theory modeling and mean-field microkinetic simulations. The higher activities of the (111) terraces are due to lower activation energies and weaker phenol adsorption, preventing high coverages of phenol from inhibiting hydrogen adsorption. We measure that the TOF for ECH of phenol increases as the Rh nanoparticle diameter increases from 2 to 10 nm at 298 K and -0.1 V vs the reversible hydrogen electrode, qualitatively matching prior reports for Pt nanoparticles. The increase in experimental TOFs as Pt and Rh nanoparticle diameters increase is due to a larger fraction of terraces on larger particles. These findings clarify the structure sensitivity and active site of Pt and Rh for the hydrogenation of phenol and will inform the catalyst design for the hydrogenation of bio-oils.

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

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) represent an important source of information concerning drug-target interactions, providing atomic level insights into the physical chemistry of complex formation between macromolecules and ligands. Of the more than 115,000 entries extant in the Protein Data Bank archive, ~75% include at least one non-polymeric ligand. Ligand geometrical and stereochemical quality, the suitability of ligand models for in silico drug discovery/design, and the goodness-of-fit of ligand models to electron density maps vary widely across the archive. We describe the proceedings and conclusions from the first Worldwide Protein Data Bank/Cambridge Crystallographic Data Centre/Drug Design Data Resource (wwPDB/CCDC/D3R) Ligand Validation Workshop held at the Research Collaboratory for Structural Bioinformatics at Rutgers University on July 30-31, 2015. Experts in protein crystallography from academe and industry came together with non-profit and for-profit software providers for crystallography and with experts in computational chemistry and data archiving to discuss and make recommendations on best practices, as framed by a series of questions central to structural studies of macromolecule-ligand complexes. What data concerning bound ligands should be archived in the Protein Data Bank? How should the ligands be best represented? How should structural models of macromolecule-ligand complexes be validated? What supplementary information should accompany publications of structural studies of biological macromolecules? Consensus recommendations on best practices developed in response to each of these questions are provided, together with some details regarding implementation. Important issues addressed but not resolved at the workshop are also enumerated.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2023

A Hyperspectral Inversion Framework for Estimating Absorbing Inherent Optical Properties and Biogeochemical Parameters in Inland and Coastal Waters

The simultaneous remote estimation of biogeochemical parameters (BPs) and inherent optical properties (IOPs) from hyperspectral satellite imagery of globally distributed optically distinct inland and coastal waters is a complex, unsolved, non-unique inverse problem. To tackle this problem, we leverage a machine-learning model termed Mixture Density Networks (MDNs). MDNs outperform operational algorithms by calculating the covariance between the simultaneously estimated products. We train the MDNs on a large ( N = 8237) dataset of co-aligned, in situ measured, hyperspectral remote sensing reflectance (R rs ), BPs, and absorbing IOPs from globally representative optically distinct inland and coastal waters. The estimated IOPs include absorption due to phytoplankton (a ph ), chromophoric dissolved organic matter (a cdom ), and non-algal particles (a nap ). The estimated BPs include chlorophyll-a, total suspended solids, and phycocyanin (PC). MDNs dramatically reduce uncertainty in the retrievals, relative to operational algorithms, when using a 50/50 dataset split, where the MDNs are trained on a randomly selected half of the in situ dataset and validated on the other half. Our model is shown to have higher, or equivalent, generalization performance than the calculated operational algorithms available for all BPs and IOPs (except PC) via a leave-one-out cross-validation assessment. The MDNs are sensitive to uncertainties in the hyperspectral satellite R rs , resulting from instrument noise and atmospheric correction; there is a difference of ~37.4–62.8% (using median symmetric accuracy) between the MDNs’ estimates derived from co-located satellite-derived R rs and in situ R rs . Of the IOPs, a cdom and a nap are less sensitive to uncertainties in hyperspectral satellite imagery relative to a ph , with remote estimates of a ph exhibiting incorrect spectral shape and magnitude relative to in situ measured IOPs. Despite the uncertainties in satellite derived R rs , the spatial distributions of BPs and IOPs in MDN-derived product maps of Lake Erie and the Curonian Lagoon, based on imagery taken with the Hyperspectral Imager for the Coastal Ocean (HICO) and PRecursore Iper-Spettrale della Missione Applicativa (PRISMA), are confirmed via co-aligned in situ measurements and agree with the literature’s understanding of these well-studied regions. The consistency and accuracy of the model on HICO and PRISMA imagery, despite radiometric uncertainties, demonstrate its applicability to future hyperspectral missions, such as the Plankton, Aerosol, Cloud, ocean Ecosystem (PACE) mission, where the simultaneous estimation model will serve as a key part of phytoplankton community composition analysis.

Ryan E. O'Shea↗
NASA NTRS1976

Line-of-sight electron density gradients as deduced from an empirical ionospheric model

A topside ionospheric model (Bent Ionospheric Model) was developed for an accurate prediction of integrated total electron content (TEC), from a global data acquired for the years 1962 to 1969. In this paper the effects of line-of-sight electron density gradients on ground to satellite measurements are discussed. The results of analyses show that in the presence of increasing density gradients, deduced values of vertical electron content or slab thicknesses will be too large, while for decreasing gradients these values will be smaller than they should be.

Nesterczuk, G.↗
DOE OSTI2018

A maximally particle-hole asymmetric spectrum emanating from a semi-Dirac point

Tight binding models have proven an effective means of revealing Dirac (massless) dispersion, flat bands (infinite mass), and intermediate cases such as the semi-Dirac (sD) dispersion. Here, this approach is extended to a three band model that yields, with chosen parameters in a two-band limit, a closed line with maximally asymmetric particle-hole dispersion: infinite mass holes, zero mass particles. The model retains the sD points for a general set of parameters. Adjacent to this limiting case, hole Fermi surfaces are tiny and needle-like. A pair of large electron Fermi surfaces at low doping merge and collapse at half filling to a flat (zero energy) closed contour with infinite mass along the contour and enclosing no carriers on either side, while the hole Fermi surface has shrunk to a point at zero energy, also containing no carriers. The tight binding model is used to study several characteristics of the dispersion and density of states. The model inspired generalization of sD dispersion to a general ±$ \sqrt{k_x^{2n} +k_y^{2m}}$ form, for which analysis reveals that both $n$ and $m$ must be odd to provide a diabolical point with topological character. Evolution of the Hofstadter spectrum of this three band system with interband coupling strength is presented and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Efficient Band-to-Trap Tunneling Model Including Heterojunction Band Offset

In this paper, we present an efficient band-to-trap tunneling model based on the Schenk approach, in which an analytic density-of-states (DOS) model is developed based on the open boundary scattering method. The new model explicitly includes the effect of heterojunction band offset, in addition to the well-known field effect. Its analytic form enables straightforward implementation into TCAD device simulators. It is applicable to all one-dimensional potentials, which can be approximated to a good degree such that the approximated potentials lead to piecewise analytic wave functions with open boundary conditions. The model allows for simulating both the electric-field-enhanced and band-offset-enhanced carrier recombination due to the band-to-trap tunneling near the heterojunction in a heterojunction bipolar transistor (HBT). Simulation results of an InGaP/GaAs/GaAs NPN HBT show that the proposed model predicts significantly increased base currents, due to the hole-to-trap tunneling enhanced by the emitter-base junction band offset. Finally, the results compare favorably with experimental observation.

42 ENGINEERING↗
DOE OSTI2017

Simultaneous inversion of multiple microseismic data for event locations and velocity model with Bayesian inference

We have applied Bayesian inference for simultaneous inversion of multiple microseismic data to obtain event locations along with the subsurface velocity model. The traditional method of using a predetermined velocity model for event location may be subject to large uncertainties, particularly if the prior velocity model is poor. Our study indicated that microseismic data can help to construct the velocity model, which is usually a major source of uncertainty in microseismic event locations. The simultaneous inversion eliminates the requirement for an accurate predetermined velocity model in microseismic event location estimation.Here, we estimate the posterior probability density of the velocity model and microseismic event locations with the maximum a posteriori estimation, and the posterior covariance approximation under the Gaussian assumption. This provides an efficient and effective way to quantify the uncertainty of the microseismic location estimation and capture the correlation between the velocity model and microseismic event locations. We have developed successful applications on both synthetic examples and real data from the Newberry enhanced geothermal system. Comparisons with location results based on a traditional predetermined velocity model method demonstrated that we can construct a reliable effective velocity model using only microseismic data and determine microseismic event locations without prior knowledge of the velocity model.

58 GEOSCIENCES↗
DOE OSTI2022

From the Fire: A Deeper Look at the Phoenix Stream

We use 6 yr of data from the Dark Energy Survey to perform a detailed photometric characterization of the Phoenix stellar stream, a 15° long, thin, dynamically cold, low-metallicity stellar system in the Southern Hemisphere. We use natural splines, a nonparametric modeling technique, to simultaneously fit the stream track, width, and linear density. This updated stream model allows us to improve measurements of the heliocentric distance (17.4 ± 0.1 (stat.) ±0.8 (sys.) kpc) and distance gradient (−0.009 ± 0.006 kpc deg$^{−1}$) of Phoenix, which corresponds to a small change of 0.13 ± 0.09 kpc in heliocentric distance along the length of the stream. We measure linear intensity variations on degree scales, as well as deviations in the stream track on ∼2° scales, suggesting that the stream may have been disturbed during its formation and/or evolution. We recover three peaks and one gap in linear intensity along with fluctuations in the stream track. Compared to other thin streams, the Phoenix stream shows more fluctuations and, consequently, the study of Phoenix offers a unique perspective on gravitational perturbations of stellar streams. We discuss possible sources of perturbations to Phoenix, including baryonic structures in the Galaxy and dark matter subhalos.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

The upper atmosphere of Venus during morning conditions

The structure and composition of the Venus upper atmosphere between 130- and 650-km altitude were measured for a solar zenith angle of approximately 60 deg by the neutral gas mass spectrometer on board the Pioneer Venus multiprobe bus. Below 180 km a wavelike structure is quite evident in the CO2 and He number density profiles. For altitudes above 100 km a one-dimensional model of the Venus upper atmosphere during morningside conditions (MS model) is presented. Number densities at 150-km altitude are as follows: CO2 equals 4.2 x 10 to the 9th, N2 equals 1.1 x 10 to the 9th, CO equals 2.8 x 10 to the 9th, and He equals 4.8 x 10 to the 6th per cu cm. The homopause altitudes for N2 and He are at 136 and 130 km, respectively.

Von Zahn, U.↗
NASA NTRS1986

Selection of an appropriate animal model for study of bone loss in weightlessness

Prolonged weightlessness in space flight results in a slow progressive demineralization of bone accompanied by an increased calcium output in the urine resulting in negative calcium balances. This possibly irreversible bone loss may constitute a serious limiting factor to long duration manned space flight. A number of preventative measures have been suggested, i.e., exercise during flight, dietary calcium supplements, use of specific prophylactic drugs. In order to facilitate research in these areas it is necessary to develop appropriate ground-based animal models that simulate the human condition of osteoporsis. An appropriate animal model would permit bone density studies, calcium balance studies, biochemical analyses, ground-based simulation models of weightlessness (bed rest, restraint, immobilization) and the planning of inflight experiments. Several animal models have been proposed in the biomedical research literature, but have inherent deficiencies. The purpose of this project was to evaluate models in the literature and determine which of these most closely simulates the phenomenon of bone loss in humans with regard to growth, bone remodeling, structural, chemical and mineralization similarities to human. This was accomplished by a comprehensive computer assisted literature search and report. Three animal models were examined closely for their relative suitability: the albino rat, monkey, and Beagle.

Wolinsky, I.↗
NASA NTRS1986

Quasistatic evolution of magnetostatic coronal structures

Four separate but related studies of coronal magnetostatic equilibria under a variety of boundary conditions and distributions of coronal current are reviewed. Physically, all four studies assume an axisymmetric corona whose radial magnetic field at the coronal base is dipolar. Electric currents in the model coronas are assumed to flow in the azimuthal direction, giving rise to Lorentz forces that must be balanced by pressure gradients and gravity. Mathematically, such coronas are described by the equation of magnetostatic force balance and Ampere's law. Although highly idealized, the axisymmetric magnetostatic models described provide insights into the behavior of a variety of coronal structures. The models show how more realistic current sheet boundary conditions and coronal density variations may be modeled.

Wolfson, Richard↗
NASA NTRS1991

On recontamination and directional-bias problems in Monte Carlo simulation of PDF turbulence models

Turbulent combustion can not be simulated adequately by conventional moment closure turbulence models. The difficulty lies in the fact that the reaction rate is in general an exponential function of the temperature, and the higher order correlations in the conventional moment closure models of the chemical source term can not be neglected, making the applications of such models impractical. The probability density function (pdf) method offers an attractive alternative: in a pdf model, the chemical source terms are closed and do not require additional models. A grid dependent Monte Carlo scheme was studied, since it is a logical alternative, wherein the number of computer operations increases only linearly with the increase of number of independent variables, as compared to the exponential increase in a conventional finite difference scheme. A new algorithm was devised that satisfies a restriction in the case of pure diffusion or uniform flow problems. Although for nonuniform flows absolute conservation seems impossible, the present scheme has reduced the error considerably.

Hsu, Andrew T.↗