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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Simulation of Gas Mixtures in RF Discharges for Nitride Deposition

Tungsten and titanium nitride films have long been grown by chemical vapor deposition (CVD) methods. However, there has been recent interest in low temperature growth using plasma enhanced CVD. For the present work, we focus on the radio frequency (BE) discharge characteristics of gas mixtures used in nitride deposition (for example, WF6 and ammonia). Because the radial variations for a standard 200 mm, parallel plate reactor are limited to a small zone near the edges of the electrodes, a 1-D (one-dimensional) analysis is considered. This model consists of a self-consistent, 3-D (three-dimensional) moment fluid simulation that solves the continuity, momentum, and energy equations for neutral and charged species. The results in terms of plasma structure, radical concentrations, and local deposition rate will be presented. We will also compare the 1-D results with those obtained from a 2-D hybrid plasma equipment model (HPEM) developed at the University of Illinois.

Hwang, Helen H.↗
DOE OSTI2021

Numerical Modeling of CO2 Sequestration within a Five-Spot Well Pattern in the Morrow B Sandstone of the Farnsworth Hydrocarbon Field: Comparison of the TOUGHREACT, STOMP-EOR, and GEM Simulators

The objectives of this study were (1) to assess the fate and impact of CO2 injected into the Morrow B Sandstone in the Farnsworth Unit (FWU) through numerical non-isothermal reactive transport modeling, and (2) to compare the performance of three major reactive solute transport simulators, TOUGHREACT, STOMP-EOR, and GEM, under the same input conditions. The models were based on a quarter of a five-spot well pattern where CO2 was injected on a water-alternating-gas schedule for the first 25 years of the 1000 year simulation. The reservoir pore fluid consisted of water with or without petroleum. The results of the models have numerous broad similarities, such as the pattern of reservoir cooling caused by the injected fluids, a large initial pH drop followed by gradual pH neutralization, the long-term persistence of an immiscible CO2 gas phase, the continuous dissolution of calcite, very small decreases in porosity, and the increasing importance over time of carbonate mineral CO2 sequestration. The models differed in their predicted fluid pressure evolutions; amounts of mineral precipitation and dissolution; and distribution of CO2 among immiscible gas, petroleum, formation water, and carbonate minerals. The results of the study show the usefulness of numerical simulations in identifying broad patterns of behavior associated with CO2 injection, but also point to significant uncertainties in the numerical values of many model output parameters.

STOMP↗
NASA NTRS1993

A relationship between potential vorticity and zonal wind on Jupiter

We present evidence from analysis of Voyager data and numerical experiments that in Jupiter's troposphere at midlatitudes the potential vorticity is given simply by the reciprocal of the streamfunction. This relationship agrees with the results of a vortex-tube stretching analysis of the Voyager wind-field data of the Great Red Spot and White Oval BC, whereas other published models do not. The derivative of streamfunction with respect to potential vorticity is negative definite, and in the quasigeostrophic limit the relationship is neutrally stable with respect to Arnold's second stability theorem. Numerical experiments indicate that the relationship is also neutrally stable in the primitive shallow-water system. This resolves a long-standing question as to how Jupiter's cloud-top winds are able to violate the Rayleigh-Kuo stability criterion, and constrains the two-layer model to a single free parameter.

Dowling, Timothy E.↗
NASA NTRS2012

Performance of the IRI-2007 Model for Equatorial Topside Ion Density in the African Sector for Low and Extremely Low Solar Activity

The recent availability of new data sets during the recent extreme solar minimum provides an opportunity for testing the performance of the International Reference Ionosphere in historically under-sampled regions. This study will present averages and variability of topside ionospheric densities over Africa as a function of season, local time, altitude, and magnetic dip latitude as measured by the Coupled Ion-Neutral Dynamics Investigation (CINDI) Mission of Opportunity on the C/NOFS satellite. The results will be compared to the three topside model options available in IRI-2007. Overall, the NeQuick model is found to have the best performance, though during the deepest part of the solar minimum all three options significantly overestimate density.

Klenzing, J.↗
NASA NTRS1989

Laboratory simulation of cometary neutral gas ionization

The laboratory simulation of the interaction of the solar wind with a comet is used to study the cometary neural gas ionization. The experiment is carried out in the UCR T-1 facility with an ice ball as the comet model. Photographs and data are taken with a variety of values of the solar wind velocity, interplanetary magnetic field (IMF), and comet configurations. The results show that the cometary neutral gas ionization depends on both the velocity of the solar wind and the interplanetary magnetic field. The plasma cloud surrounding the comet is visible only when the solar wind velocity and IMF are both above certain minimum values. This velocity dependent phenomena is explained by Alfven's critical ionization velocity effect. The critical magnetic field may be explained by assuming two stream lower hybrid instability as a triggering mechanism for the ionization of the neutral gas by plasma flow. Critical upper and lower limits for the magnetic field, required by anomalous ionization, are also derived that satisfy the experimental observations.

Chang, Tsuey-Fen↗
DOE OSTI2024

Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

Abstract Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.

Chemistry↗
NASA NTRS1986

Simulation of the thermospheric tides by use of the NCAR thermospheric general circulation model

Numerical calculations of the thermospheric tidal winds and temperatures at equinox are presented. The calculations were made using the National Center for Atmospheric Research Thermospheric General Circulation Model (TGCM), which includes the effects of viscosity, conductivity, diffusion, ion drag, winds, and temperature gradients. The thermospheric diurnal and semidiurnal tides are excited in situ by solar heating and by ion-neutral momentum coupling. The semidiurnal tidal calculations also include the effects of upward propagating waves generated by heating in the lower atmosphere. This semidiurnal propagating component is modeled by use of the classical tidal perturbations as lower boundary conditions. The model is tuned by adjusting the propagating tidal forcing term until calculated semidiurnal wind and temperature fields best approximate incoherent scatter observations. The tidal TGCM results are consistent with previous theoretical work and successfully reproduce high altitude temperature and meridional velocity data, but they give significantly lower magnitudes for velocities and temperatures near 160 km than are seen by observations.

Fensen, C. G.↗
NASA NTRS1972

The stable auroral red arc of October 31 - November 1, 1968 and its interaction with the neutral atmosphere

Satellite observations of electron temperature and the topside electron density structure are used to calculate the red arc according to the thermal conduction model. In this model, energy from the magnetosphere flows in the electron gas along geomagnetic field lines into the ionosphere. This energy heats the ambient F-region electrons sufficiently to excite the oxygen atoms to the O I(1D) level by collisional impact giving rise to the 6300 A emission characteristic of the arc. For the 31 October/1 November 1968 red arc, the calculated emission rate, geographical position, and horizontal extent of the red arc are in agreement with the photometric data obtained by airglow observatories. Almost all of the energy conducted into the red arc is ultimately transferred to the neutral gas through elastic and inelastic collisions. This energy drives a large thermal cell and the circulation extends the influence of the arc thousands of kilometers beyond the region of direct heat input. The calculated neutral gas temperature response to electron heating within the arc is small.

Roble, R. G.↗
NASA NTRS1995

First spectral observations of the diffuse background with the Extreme Ultraviolet Explorer

We present the first results from the analysis of the spectroscopic observations of diffuse extreme ultraviolet (EUV) emission taken with the Extreme Ultraviolet Explorer (EUVE) spectrometers in the wavelength range 160-740 A. Although not designed or optimized for diffuse observation, the EUVE spectrometers are the most sensitive diffuse EUV spectrometer in orbit. The spectral resolution for diffuse emission of the medium and long-wavelength spectrometers are 17 and 34 A FWHM, respectively. During the period from 1992 July 25 to 1992 August 19, the spectrometers surveyed a 2 x 20 deg field scanned from (l, b) = (24 deg, -28 deg) to (44 deg, -74 deg) with a total effective exposure time of 575,232 s. The only emission lines detected were those of He I and He II (584, 537, 304 A) with intensities consistent with local geocoronal and/or interplanetary scattering of solar radiation (584 A = 1.30 rayleighs; 537 A = 0.040 R; and 304 A = 0.029 R). Models of the soft X-ray background, which results from a 10(exp 6) K plasma (Local Bubble) surrounding the neutral gas near the Sun (Local Cloud), predict that most of the flux from the hot plasma appears as emission lines in the EUV. We have compared these spectral predictions with our observations to place limits on the emission measure versus temperature of the proposed hot plasma. Using the same plasma model, we derived emissions measures for our data and the C and B soft X-ray bands of the Wisconsin rocket survey. We find that our limits for the plasma emission measure are a factor of 5-10 below the C- and B-band emission measures over the temperature range from 10(exp 5.7) to 10(exp 6.4) K. We explore possible scenarios that could reconcile our results with the X-ray surveys and conclude that depletion or a nonequilibrium plasma state rather than absorption are the more likely explanations of the discrepancy. We also show that our spectrum is inconsistent with the spectrum from the approximately 10(exp 5) K gas at the conductive interface between the hot Local Bubble and the cooler Local Cloud given by Slavin (1989). In addition, we place new limits on the helium ionization parameter in the Sun's vicinity caused by the 10(exp 6) K plasma in the Local Bubble.

Jelinksy, P.↗
DOE OSTI2023

SMPS data from TAMU TRACER campaign in the Houston TX region from July to September 2022

During TRACER, the Texas A&M Rapid Onsite Atmospheric Measurements Van (ROAM-V) was deployed to capture airmasses behind (maritime) and ahead (continental) of the passage of the sea-breeze front through Houston. On select sampling days, ROAM-V sampled in the morning/mid-day on the coast and then transited to a second inland site for the afternoon/evening. The suite of instruments deployed on ROAM-V included a Condensation Particle Counter (CPC; GRIMM Model 5.403 CPC), Scanning Mobility Particle Sizer (SMPS; TSI 3750 detector, TSI 3082 classifier, TSI 3088 neutralizer, TSI 3081A Differential Mobility Analyzer), Cloud Condensation Nuclei counter (Droplet Measurement Technologies CCN Counter), micro pulse lidar (Droplet Measurement Technologies Micro Pulse LiDAR (miniMPL)), and a Davis Rotating Uniform size-cut Monitor (DRUM; DRUMAir 4-DRUM). Before sampling at each location, the latitude and longitude were recorded using the GPS on the phone application “My Altitude”. Onboard the ROAM-V, aerosol samples are drawn through a shared isokinetic inlet at a flow rate ranging from 3.5 to 7.0 LPM. A portion of this flow, 1.0 LPM, is directed through TSI's 0.071 cm impactor attached to the classifier of the SMPS setup. The SMPS’s DMA and CPC are connected through a 20.3 cm length of 0.48 cm diameter tubing. Measured SMPS size distributions were used to calculate size-dependent particle losses for each SMPS scan. Particle losses from diffusion (based on Kesten, 1991 and Gormley, 1949) and inertial impaction in 90-degree bends (based on Aerosol Measurement, 2011 and Crane, 1977) were included in the loss calculation. This data was collected for ARM Field Campaign AFC07055 and supported by DOE ASR grant DE-SC0021047. For any further questions, please feel free to contact the instrument PI, Sarah D. Brooks, sbrooks@tamu.edu. Kesten et. al. Calibration of a TSI Model 3025 Ultrafine Condensation Particle Counter. Aerosol Science and Technology, 15:2, 107-111, 1991. Gormley et. al. Diffusion from a Stream Flowing through a Cylindrical Tube. Proceedings of the Royal Irish Academy, Vol 52, 163-169, 1948. Aerosol Measurement: Principles, Techniques, and Applications, Third Edition. John Wiley & Sons, Inc, 2011. Crane et. al. Inertial Deposition of Particles in a Bent Pipe. Journal of Aerosol Science, Vol 8, 161-170, 1977.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1981

Studies of the role of metastables and doubly ionized species in the chemical and thermal structure of the Venusian and Martian ionospheres

Models of the upper atmospheres of Mars and Venus were constructed using Viking and Pioneer Venus data. The neutral densities, with the exception of NO, N(4S), N(2D) and N(2P) were taken from the measured values, along with the neutral, ion, and electron temperatures. Using solar fluxes and relevant cross sections, the production rates of ions and neutral fragments by photo and electron impact processes were computed. These production rates were combined with chemical production rates and loss along with one dimensional transport eddy diffusion, molecular and ambi polar diffusion, and thermal diffusion, to determine the densities of ions and odd nitrogen species. Preliminary calculations show that the chemistry of metastables and doubly ionized species is important in the ionospheres of Mars and Venus. Production of N(+) in metastable reactions is particularly important, and it explains the discrepancy between the measurements of earlier models. Production of CO(+) is also affected. Reactions of O(++) and O(+)(2D) with N2 have important consequences for the escape rate of atomic nitrogen from the Martian atmosphere.

Fox, J. L.↗
DOE OSTI2023

Interaction energy and isosteric heat of adsorption between hydrogen and magnesium diboride

Hydrogen storage materials form a crucial research topic for future energy utilization employing hydrogen and among those of interest magnesium diboride (MgB 2 ) has shown its prevalence. In this study, a first-principles analytical adsorption model of one hydrogen molecule in the vicinity of various magnesium diboride crystal surfaces was developed in order to obtain surface thermodynamic properties as a function of molecular and lattice properties. Henry's law constant (K H ) and isosteric heat of adsorption (ΔH ads ) indicators of the affinity between a gaseous molecule and a solid surface are thus calculated. The results in this paper not only address questions pertaining to the first stage of hydrogen storage processes but also advance the understanding of physisorption thermodynamics of a neutral molecule (H 2 ) coming in contact with a layered metallic-like surface (MgB 2 ). Although the model is built from a framework of classical calculations, quantum effects are incorporated as the fractional charge of the ions on the free surfaces, which is essential for the calculation of analytic thermodynamic values that approximate calculations from other methods. To benchmark our theoretical models, periodic density functional calculations were performed to determine the interactions between H 2 and different MgB 2 surfaces from first-principles. By considering both the top and sublayers of MgB 2 in calculating interaction energy, we have analytically and computationally calculated the interaction energies of H 2 molecules and MgB 2 's terminated planes, and witnessed the strong dependence of interaction energies on surface charges. We have also observed a dipole flipping phenomenon which explains the discontinuity seen in the interaction energy graph of Mg(0001). Both analytical and computational results showed heat of adsorption at zero coverage varying at a very low range (<7 kJ mol -1 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Chemical Compositions and Anomalies in Stellar Coronae ADP99

Recent progress includes a paper accepted by the ApJ on AB Dor and V471 Tau, and papers on xi UMa and on giant stars submitted but still under ApJ revision. Atomic data has been investigated for line ratio abundance diagnostics, and in particular to determine the contributions of radiative recombination to observed line fluxes. Effects have generally been found to be less than 10%. Further investigations have been in into the possibility of modelling some of the recent coronal abundance anomally results in terms of Alven wave-driven separation of neutrals and ions in the upper chromosphere. Papers being readied for publication include one on active binary stars, and one on the Ne/O ratio in stellar coronae. The Ne/O is found to be approximately constant in all stars examined, and suggests that the current local ISM ratio might be too low by a factor of two. In summary, the work to-date is making good progress in mapping abundance anomalies as a function of spectral type and activity level. We are also making good progress with modelling that we will be able to test with our observational results.

Oliversen, Ronald J.↗
DOE OSTI2022

A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure

An electrochemical phase-field model has been developed to investigate the oxidation mechanisms of the 21-2N valve stainless steel alloy exposed to carbon dioxide at 973 K. Three oxide phases observed in oxidation experiments are included in the model: Mn 3 O 4 , Cr 2 O 3 , and MnCr 2 O 4 . Local charge neutrality and the conserved current condition are assumed to include the impact of the electric potential on oxidation, though it is found to be negligible when the system is electrically isolated. The sensitivity of the oxidation processes to the values of the diffusion mobilities is examined, and the oxidation rate is calibrated against experimental data by modifying the sensitive mobilities. We find that both inward oxygen and outward metal diffusion are important for oxidation. Furthermore, by investigating the impact of the order of the initial oxide layers, we find that Cr 2 O 3 serves as a barrier to outward Mn diffusion. Moreover, controlling the initial oxide layer order can be used to limit oxidation.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Global Aerosol Optical Models and Lookup Tables for the New MODIS Aerosol Retrieval over Land

Since 2000, MODIS has been deriving aerosol properties over land from MODIS observed spectral reflectance, by matching the observed reflectance with that simulated for selected aerosol optical models, aerosol loadings, wavelengths and geometrical conditions (that are contained in a lookup table or 'LUT'). Validation exercises have showed that MODIS tends to under-predict aerosol optical depth (tau) in cases of large tau (tau greater than 1.0), signaling errors in the assumed aerosol optical properties. Using the climatology of almucantur retrievals from the hundreds of global AERONET sunphotometer sites, we found that three spherical-derived models (describing fine-sized dominated aerosol), and one spheroid-derived model (describing coarse-sized dominated aerosol, presumably dust) generally described the range of observed global aerosol properties. The fine dominated models were separated mainly by their single scattering albedo (omega(sub 0)), ranging from non-absorbing aerosol (omega(sub 0) approx. 0.95) in developed urban/industrial regions, to neutrally absorbing aerosol (omega(sub 0) approx.90) in forest fire burning and developing industrial regions, to absorbing aerosol (omega(sub 0) approx. 0.85) in regions of savanna/grassland burning. We determined the dominant model type in each region and season, to create a 1 deg. x 1 deg. grid of assumed aerosol type. We used vector radiative transfer code to create a new LUT, simulating the four aerosol models, in four MODIS channels. Independent AERONET observations of spectral tau agree with the new models, indicating that the new models are suitable for use by the MODIS aerosol retrieval.

Levy, Robert C.↗
DOE OSTI2022

The Climatic Impact‐Driver Framework for Assessment of Risk‐Relevant Climate Information

Abstract The climate science and applications communities need a broad and demand‐driven concept to assess physical climate conditions that are relevant for impacts on human and natural systems. Here, we augment the description of the “climatic impact‐driver” (CID) approach adopted in the Working Group I (WGI) contribution to the Intergovernmental Panel on Climate Change (IPCC) Sixth Assessment Report. CIDs are broadly defined as “physical climate system conditions (e.g., means, events, and extremes) that affect an element of society or ecosystems. Depending on system tolerance, CIDs and their changes can be detrimental, beneficial, neutral, or a mixture of each across interacting system elements and regions.” We give background information on the IPCC Report process that led to the development of the 7 CID types (heat and cold, wet and dry, wind, snow and ice, coastal, open ocean, and other) and 33 distinct CID categories, each of which may be evaluated using a variety of CID indices. This inventory of CIDs was co‐developed with WGII to provide a useful collaboration point between physical climate scientists and impacts/risk experts to assess the specific climatic phenomena driving sectoral responses and identify relevant CID indices within each sector. The CID Framework ensures that a comprehensive set of climatic conditions informs adaptation planning and risk management and may also help prioritize improvements in modeling sectoral dynamics that depend on climatic conditions. CIDs contribute to climate services by increasing coherence and neutrality when identifying and communicating relevant findings from physical climate research to risk assessment and planning activities.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

Galactic evolution. II - Disk galaxies with massive halos

Models of galactic evolution are computed in which matter shed by dying halo stars accumulates in a smaller, more rapidly rotating disk. The models are simpler and more successful than one-zone (pure disk) models in that (1) the observed absence of low-metal-abundance low-mass dwarfs is expected, not anomalous and (2) the relative birthrate function (or IMF) need not be a strongly variable function of time in agreement with recent interpretations of observed stellar populations and neutral hydrogen in our own and other galaxies. Even a simple 'Salpeter' IMF for both disk and halo will produce an acceptable model. The model with a halo 'Salpeter' IMF, roughly one-quarter of the mass in the secondary disk, and approximately half the metals produced in the halo seems most compatible with observations of the metal abundance in low-mass stars, the deuterium abundance, halo planetary nebulae, and light from Population II stars, as well as with arguments on the stability of the disk.

Ostriker, J. P.↗
NASA NTRS1985

Ion partitioning in the hot Io torus - The influence of S2 outgassing

An alternative time-independent model of the ion partitioning in the hot Io torus is proposed which introduces the ratio of sulfur to oxygen in the neutral source as a free parameter. Measurements of the ion abundances in the torus plasma are presented and discussed, noting some ambiguities and identifying the features that are well established. Physical processes important to the understanding of the ion partitioning calculation are reviewed. The results of the model are discussed in the context of observational constraints, and spectroscopic constraints are discussed. It is concluded that a bimodal source model, together with a small percentage of hot electrons and a relatively short diffusion time scale, can account for the principal observational features without invoking significant time variability. In particular, the O III deficiency observed in 1981 can be obtained in a model that produces other aspects of the torus ion partitioning measured during the Voyager 1 encounter.

Moreno, M. A.↗