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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Excitation of Molecular Hydrogen in the Orion Bar PhotodissociationRegion from a Deep Near-infrared IGRINS Spectrum

We present a deep near-infrared spectrum of the Orion Bar Photodissociation Region (PDR) taken with the Immersion Grating INfrared Spectrometer (IGRINS) on the 2.7 m telescope at the McDonald Observatory. IGRINS has high spectral resolution (R∼45,000) and instantaneous broad wavelength coverage (1.45–2.45 μm), enabling us to detect 87 emission lines from rovibrationally excited molecular hydrogen (H{sub 2}) that arise from transitions out of 69 upper rovibration levels of the electronic ground state. These levels cover a large range of rotational and vibrational quantum numbers and excitation energies, making them excellent probes of the excitation mechanisms of H{sub 2} and physical conditions within the PDR. The Orion Bar PDR is thought to consist of cooler high density clumps or filaments (T=50--250 K, n{sub H}=10{sup 5}--10{sup 7} cm{sup −3}) embedded in a warmer lower density medium (T=250--1000 K, n{sub H}=10{sup 4}--10{sup 5} cm{sup −3}). We fit a grid of constant temperature and density Cloudy models, which recreate the observed H{sub 2} level populations well, to constrain the temperature to a range of 600–650 K and the density to n{sub H}=2.5×10{sup 3}--10{sup 4} cm{sup −3}. The best-fit model gives T = 625 K and n{sub H}=5×10{sup 3} cm{sup −3}. This well-constrained warm temperature is consistent with kinetic temperatures found by other studies for the Orion Bar’s lower density medium. However, the range of densities well fit by the model grid is marginally lower than those reported by other studies. We could be observing lower density gas than the surrounding medium, or perhaps a density-sensitive parameter in our models is not properly estimated.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Local wave-number model for inhomogeneous two-fluid mixing

We analyze the local wave-number (LWN) model, a two-point spectral closure model for turbulence, as applied to the Rayleigh-Taylor (RT) instability, the flow induced by the relaxation of a statically-unstable density stratification. Model outcomes are validated against data from 3D simulations of the RT instability. In the first part of the study we consider the minimal model terms required to capture inhomogeneous mixing and show that this version, with suitable model coefficients, is sufficient to capture the evolution of important mean global quantities including mix-width, turbulent mass flux velocity, and Reynolds stress, if the start time is chosen such that the earliest transitions are avoided. However, this simple model does not permit the expected finite asymptote of the density-specific-volume covariance b. In the second part of the study, we investigate two forms for a source term for the evolution of the spectrum of density-specific-volume covariance for the LWN model. The first includes an empirically motivated calibration of the source to achieve the final asymptotic state of constant b. Here, the second form does not require calibration but, in conjunction with enhanced diffusion and drag captures the full evolution of all the dynamical quantities, namely, the mix-layer growth, turbulent mass-flux velocity, Reynolds stress, as well as the desired behavior of b.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1986

Ar(+) in the terrestrial ionosphere

The Ar(+) densities in the terrestrial ionosphere are computed for both low and high solar activity models. The reaction N2(+)(v greater than 0) + Ar yields N2 + Ar(+) is found to be a significant source of Ar(+) nearly equal to photoionization and electron impact ionization in the high solar activity model. Peak densities of Ar(+) of 11 per cu cm near 190 km and 22 per cu cm near 220 km are predicted for the low and high solar activity models. It is suggested that a simultaneous measurement of Ar(+) and Ar densities would provide a test for the presence of vibrationally excited N2(+) in the terrestrial ionosphere.

Fox, J. L.↗
DOE OSTI2018

Estimating the performance of lithium beam measurements of current density and electron density in an H-mode pedestal

The lithium beam is an effective diagnostic tool for investigation of stability and particle transport in the pedestal. It was used successfully to measure edge current density on DIII-D, achieving qualitative agreement with neoclassical models. Electron density profiles were also measured. Proposed upgrades will continue these measurements with higher reliability as well as explore edge current measurements using spectroscopy. The optics will be redesigned to optimize throughput and aperture broadening and to replace the photomultiplier tubes with avalanche photodiodes. Here, the new system will yield detailed measurements of the pedestal, complementing existing diagnostics for investigating pedestal stability, edge localized mode cycle, and particle transport through the pedestal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Accelerating Multiscale Materials Modeling with Machine Learning

The focus of this project is to accelerate and transform the workflow of multiscale materials modeling by developing an integrated toolchain seamlessly combining DFT, SNAP, LAMMPS, (shown in Figure 1-1) and a machine-learning (ML) model that will more efficiently extract information from a smaller set of first-principles calculations. Our ML model enables us to accelerate first-principles data generation by interpolating existing high fidelity data, and extend the simulation scale by extrapolating high fidelity data (10 2 atoms) to the mesoscale (10 4 atoms). It encodes the underlying physics of atomic interactions on the microscopic scale by adapting a variety of ML techniques such as deep neural networks (DNNs), and graph neural networks (GNNs). We developed a new surrogate model for density functional theory using deep neural networks. The developed ML surrogate is demonstrated in a workflow to generate accurate band energies, total energies, and density of the 298K and 933K Aluminum systems. Furthermore, the models can be used to predict the quantities of interest for systems with more number of atoms than the training data set. We have demonstrated that the ML model can be used to compute the quantities of interest for systems with 100,000 Al atoms. When compared with 2000 Al system the new surrogate model is as accurate as DFT, but three orders of magnitude faster. We also explored optimal experimental design techniques to choose the training data and novel Graph Neural Networks to train on smaller data sets. These are promising methods that need to be explored in the future.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Star formation rates and abundance gradients in disk galaxies

Analytic models for the evolution of disk galaxies are presented, placing special emphasis on the radial properties. These models are straightforward extensions of the original Schmidt (1959, 1963) models, with a dependence of star formation rate on gas density. The models provide successful descriptions of several measures of galactic disk evolution, including solar neighborhood chemical evolution, the presence and amplitude of metallicity and color gradients in disk galaxies, and the global rates of star formation in disk galaxies, and aid in the understanding of the apparent connection between young and old stellar populations in spiral galaxies.

Wyse, Rosemary F. G.↗
NASA NTRS2004

Solar Powered Flight on Venus

Solar powered flight within the Venus environment from the surface to the upper atmosphere was evaluated. The objective was to see if a station-keeping mission was possible within this environment based on a solar power generating system. Due to the slow rotation rate of Venus it would be possible to remain within the day light side of the planet for extended periods of time. However the high wind speeds and thick cloud cover make a station-keeping solar powered mission challenging. The environment of Venus was modeled as a function of altitude from the surface. This modeling included density, temperature, solar attenuation and wind speed. Using this environmental model flight with both airships and aircraft was considered to evaluate whether a station-keeping mission is feasible. The solar power system and flight characteristics of both types of vehicles was modeled and power balance was set up to determine if the power available from the solar array was sufficient to provide enough thrust to maintain station over a fixed ground location.

Colozza, Anthony↗
DOE OSTI2016

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.

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

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

The abundances of ethane and acetylene in the atmospheres of Jupiter and Saturn

The present determination of the stratospheric abundances of ethane and acetylene on Jupiter and Saturn on the basis of IR spectra near 780/cm uses atmospheric models whose thermal and density profiles have constant mixing ratios. The ratio of ethane to acetylene is noted to be insensitive to model atmosphere assumptions; it is 55 + or - 31 for Jupiter and 23 + or - 12 where model mixing ratios are uniform. Atmospheric model density profiles adapted from theoretical photochemical models are noted to also yield a higher ethane/acetylene ratios for Jupiter.

Noll, K. S.↗
NASA NTRS1986

The abundances of ethane to acetylene in the atmospheres of Jupiter and Saturn

The present determination of the stratospheric abundances of ethane and acetylene on Jupiter and Saturn on the basis of IR spectra near 780/cm uses atmospheric models whose thermal and density profiles have constant mixing ratios. The ratio of ethane to acetylene is noted to be insensitive to model atmosphere assumptions; it is 55 + or - 31 for Jupiter and 23 + or - 12 where model mixing ratios are uniform. Atmospheric model density profiles adapted from theoretical photochemical models are noted to also yield a higher ethane/acetylene ratios for Jupiter.

Noll, K. S.↗
NASA NTRS1989

The behavior of the electron density and temperatue at Millstone Hill during the equinox transition study September 1984

The ionospheric electron density and temperature variations is simulated during the equinox transition study in September 1984 and the results are compared with measurements made at Millstone Hill. The agreement between the modeled and measured electron density and temperature for the quiet day (18 September) is very good but there are large differences on the day of the storm (19 September). On the storm day, the measured electron density decreases by a factor of 1.7 over the previous day, while the model density actually increases slightly. The model failure is attributed to an inadequate increase in the ratio of atomic oxygen to molecular neutral densities in the MSIS neutral atmosphere model, for this particular storm. A factor of 3 to 5 increase in the molecular to atomic oxygen density ratio at 300 km is needed to explain the observed decrease in electron density. The effect of vibrationally excited N sub 2 on the electron density were studied and found to be small.

Richards, P. G.↗
NASA NTRS1989

The behavior of the electron density and temperature at Millstone Hill during the equinox transition study September 1984

The ionospheric electron density and temperature variations is simulated during the equinox transition study in September 1984 and the results are compared with measurements made at Millstone Hill. The agreement between the modeled and measured electron density and temperature for the quiet day (18 September) is very good but there are large differences on the day of the storm (19 September). On the storm day, the measured electron density decreases by a factor of 1.7 over the previous day, while the model density actually increases slightly. The model failure is attributed to an inadequate increase in the ratio of atomic oxygen to molecular neutral densities in the MSIS neutral atmosphere model, for this particular storm. A factor of 3 to 5 increase in the molecular to atomic oxygen density ratio at 300 km is needed to explain the observed decrease in electron density. The effect of vibrationally excited N sub 2 on the electron density were studied and found to be small.

Richards, P. G.↗
NASA NTRS1992

Comparison of the USU ionospheric model with the UCL-Sheffield coupled thermospheric-ionospheric model

Several physical models of the high-latitude ionosphere have been developed that describe the time-dependent evolution of the E- and F-region plasma density. The models require a variety of inputs, including solar EUV fluxes, magnetospheric convection, auroral precipitation, and neutral atmosphere. Of specific relevance to this study is how the neutral atmosphere is incorporated into the ionospheric models. For the USU ionospheric model, the neutral atmosphere is the MSIS 1986 empirical model, while for the UCL-Sheffield coupled thermospheric-ionospheric model the neutral atmosphere is computed simultaneously with the ionosphere. Both models were run for similar solar and magnetospheric conditions (solar maximum, moderate geomagnetic activity, and winter solstice). Solar maximum conditions ensured a strong coupling between the ionosphere and thermosphere, which provided the possibility of a large ionospheric difference between the two physical models. This was further enhanced by choosing winter conditions so that the densities were not dominated by sunlight. The comparison of the two models indicated that both models predict the same morphological features with similar ionospheric densities, generally within about 30 percent.

Sojka, J. J.↗
DOE OSTI2016

Population as a proxy for infrastructure in the determination of event response and recovery resource allocations

Research into modeling of the quantification and prioritization of resources used in the recovery of lifeline critical infrastructure following disruptive incidents, such as hurricanes and earthquakes, has shown several factors to be important. Among these are population density and infrastructure density, event effects on infrastructure, and existence of an emergency response plan. The social sciences literature has a long history of correlating the population density and infrastructure density at a national scale, at a country-to-country level, mainly focused on transportation networks. This effort examines whether these correlations can be repeated at smaller geographic scales, for a variety of infrastructure types, so as to be able to use population data as a proxy for infrastructure data where infrastructure data is either incomplete or insufficiently granular. Using the best data available, this effort shows that strong correlations between infrastructure density for multiple types of infrastructure (e.g. miles of roads, hospital beds, miles of electric power transmission lines, and number of petroleum terminals) and population density do exist at known geographic boundaries (e.g. counties, service area boundaries) with exceptions that are explainable within the social sciences literature. Furthermore, the correlations identified provide a useful basis for ongoing research into the larger resource utilization problem.

58 GEOSCIENCES↗