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NASA NTRS1978

Numerical analyses for treating diffusion in single-, two- and three-phase binary alloy systems

Numerical solutions were applicable for planar, cylindrical, or spherical geometries with any diffusion-zone size and any continuous variation of the diffusion coefficient with concentration. Special techniques were included in the analyses to account for differences in molal volumes, initiation and growth of an intermediate phase, disappearance of a phase, and the presence of an initial composition profile in the specimen. A major improvement in solution accuracy was achieved in the two phase analysis by employing a mass conservation criterion to establish the location of the interface rather than the conventional interface-flux-balance criterion. In the three phase analysis, computation time was minimized without sacrificing solution accuracy by treating the three phase problem as a two phase problem when the thickness of the intermediate phase was less than a preset small value. Three computer codes were developed to perform these analyses.

Tenney, D. R.↗

DOE OSTI2026

A modified scheil approach for nucleation-dependent solidification pathways

As-solidified microstructures of near-eutectic alloys often contain multiple primary phases that are not expected from equilibrium phase diagrams. Such microstructures are caused by cooling-rate-dependent solidification pathways, a factor not captured by the Scheil–Gulliver model or variations thereof. Here, we present a model and algorithm that incorporate the critical nucleation undercooling for each solid phase into the Scheil–Gulliver model. We hypothesize that the non-equilibrium microstructure formation is primarily governed by a nucleation-competition mechanism. This mechanism accounts for both stable/metastable phase selection and primary-phase formation within eutectic regions driven by asymmetric nucleation barriers. The model is validated against a hypereutectic Al-Fe alloy, where it successfully reproduces the observed microstructural constituents, revealing the key dependencies of solidification microstructure on nucleation kinetics. Applicability to multicomponent systems is demonstrated through a hypereutectic Al–Fe–Si ternary alloy, where the model successfully predicts divorced eutectic microstructures and the associated oscillatory solidification pathways along univariant lines. As a result, the proposed framework establishes a nucleation-dependent computational approach for interpreting and predicting solidification microstructures.

Alloy design↗

NASA NTRS1994

Nonlinear evolution of tidally distorted accretion disks: Two-dimensional simulations

According to a previously published linear analysis, the tidal distortion of accretion disks in binary star systems produces a local hydrodynamic instability to m = 1 internal waves, which may have arbitrarily small wavelengths in the absence of viscosity. The instability is three-dimensional and approximately incrompressible. To explore the nonlinear outcome of this instability, we develop a shearing-sheet approximation on scales comparable to the disk thickness. The large-scale azimuthal variation of the disk is represented by varying the local metric with time (local orbital phase). The hydrodynamic equations can then be posed two-dimensionally on local meridional planes. We solve these equations with a second-order gasdynamical code based on the Total-Variation-Diminishing scheme. Our simulations confirm the predicted linear growth rate. The modes saturate chaotically at velocities scaling as the product of the linear growth rate and the wavelength. If the wavelength is small compared with the disk thickness, the modes remain nearly incompressible even when nonlinear. The two-dimensional power spectrum of velocities after saturation is roughly isotropic and extends over a broad range of scales in an approximately power-law fashion. We measure the heating rate associated with the nonlinear dissipation of the modes. The dissipation implies a secular torque on the disk and a return of angular momentum to the secondary star via the tidal potential. The estimated torque is somewhat larger than the tidal torque produced by maximal disk viscosity (alpha approximately 1). At least in these two-dimensional simulations, however, there is no significant angular momentum flux within the disk.

Ryu, Dongsu↗

NASA NTRS1987

Global features of the semiannual oscillation in stratospheric temperatures and comparison between seasons and hemispheres

Four years of satellite-derived microwave and infrared radiances are analyzed for the three-dimensional and seasonal variation of semiannual oscillations (SAO) in stratospheric temperatures, with particular focus on high latitudes, to investigate the effect of stratospheric warmings on SAO. Separate analyses of individual seasons in each hemisphere reveal that the strongest SAO in temperature occur in the Northern Hemisphere (NH) winter polar upper stratosphere. These results, together with the latitudinal structure of the temperature SAO and the fact that the NH polar SAO is nearly out of phase with the lower latitude SAO, are consistent with the existence of a global-scale, meridional circulation on the SAO time scale. The results suggest that polar stratospheric warmings are an important source of SAO in both high and low latitude stratospheric temperature fields. Interannual variations, three-dimensional phase structure, and zonal asymmetry of SAO are also detailed. The SH stratospheric SAO is dominated by a localized feature in the high-latitude, eastern hemisphere which tilts westward with height.

Gao, Xin-Hai↗

NASA NTRS1975

The variation of solar proton energy spectra and size distribution with heliolongitude

A statistical study of the initial phases of a large number of solar particle events provides an approach for an investigation of the variability in the production process and coronal diffusion. A description is given of the procedures which are suitable for identifying the parent flare of an event, taking into account the heliocentric distribution of the flare-associated events. The determination of the proton energy spectrum at the sun is discussed along with the variation of the spectral index with the associated flare heliocentric longitude, questions concerning the source spectra and the acceleration process, and the size distribution of flare associated particle events.

Van Hollebeke, M. A. I.↗

NASA NTRS2006

Intra-seasonal Oscillations Inferred from SABER (TIMED) and MLS (UARS) Temperature Measurements

In the zonal mean meridional winds of the upper mesosphere, intra-seasonal oscillations with periods between 1 and 4 months have been inferred from UARS measurements and independently predicted with the Numerical Spectral Model WSM). The wind oscillations tend to be confined to low latitudes and appear to be driven, at least in part, by small-scale gravity waves propagating in the meridional direction. Winds across the equator should generate, due to dynamical heating and cooling, temperature oscillations with opposite phase in the two hemispheres. Investigating this phenomenon, we have analyzed SABER temperatures from TIMED in the altitude range between 55 and 95 km to delineate with an empirical model, the year-long variability of the migrating tides and zonal mean components. The inferred seasonal variations of the diurnal tide, characterized by amplitude maxima near equinox, are in substantial agreement with UARS observations and results from the NSM. For the zonal mean, the dominant seasonal variations in the SABER temperatures, with annual (12 months) and semiannual (6 months) periodicities, agree well with those derived from UARS measurements. The intra-seasonal variations with periods between 2 and 4 months have amplitudes close to 2 K, almost half as large as those for the dominant seasonal variations. Their amplitudes are in qualitative agreement with the corresponding values inferred from UARS during different years. The SABER and UARS temperature variations reveal pronounced hemispherical asymmetries, consistent with meridional wind oscillations across the equator. The phase of the semi-annual temperature oscillations from the NSM agrees with the observations from UARS and SABER. But the amplitudes are systematically smaller, which may indicate that planetary waves are more important than is allowed for in the model. For the shorter-period intra-seasonal variations, which can be generated by gravity wave drag, the model results are generally in better agreement with the observations.

Huang, F. T.↗

NASA NTRS2000

Neocortical malformation as consequence of nonadaptive regulation of neuronogenetic sequence

Variations in the structure of the neocortex induced by single gene mutations may be extreme or subtle. They differ from variations in neocortical structure encountered across and within species in that these "normal" structural variations are adaptive (both structurally and behaviorally), whereas those associated with disorders of development are not. Here we propose that they also differ in principle in that they represent disruptions of molecular mechanisms that are not normally regulatory to variations in the histogenetic sequence. We propose an algorithm for the operation of the neuronogenetic sequence in relation to the overall neocortical histogenetic sequence and highlight the restriction point of the G1 phase of the cell cycle as the master regulatory control point for normal coordinate structural variation across species and importantly within species. From considerations based on the anatomic evidence from neocortical malformation in humans, we illustrate in principle how this overall sequence appears to be disrupted by molecular biological linkages operating principally outside the control mechanisms responsible for the normal structural variation of the neocortex. MRDD Research Reviews 6:22-33, 2000. Copyright 2000 Wiley-Liss, Inc.

Review↗

DOE OSTI2020

Laser pulse driven control of charge and spin order in the two-dimensional Kondo lattice

Fast and dynamical control of quantum phases is highly desired in the application of quantum phenomena in devices. On the experimental side, ultrafast laser pulses provide an ideal platform to induce femtosecond dynamics in a variety of materials. Here we show that a laser pulse driven heavy fermion system can be tuned to dynamically evolve into a phase, which is not present in equilibrium. Using the state-of-the-art time-dependent variational Monte Carlo method, we perform numerical simulations of realistic laser pulses applied to the Kondo lattice model. By tracking spin and charge degrees of freedom we identify a dynamical phase transition, within the partially Kondo screened phase, from a charge ordered into a metallic state, while preserving the spin order of the system. Furthermore, we propose using high-harmonic generation and nonequilibrium optical conductivity to identify the dynamical phase transition in an ultrafast experiment.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Electron distributions in the inner Jovian magnetosphere: Voyager 1 observations

Using several improvements in the analysis of the observations of the Low Energy Charged Particle (LECP) experiment on Voyager 1, electron phase space densities in the inner Jovian magnetosphere (5 - 10 R(sub J) were first calculated at constant first and second invariants (represented by mu and K, respectively), based on the LECP measurements. The calculated electron phase space density profiles show that in the inner Jovian magnetosphere there exist evident time and longitude variations, energetic electron injections, and present radial transport and distributed losses. To study the radial and pitch angle diffusions of Jovian electrons, we have calculated the phase space densities in the K-L space. It is found that the electron population in the inner Jovian magnetosphere seems to consist of two components: electrons radially diffusing from a main external source and electrons generated from local sources. The radially diffusing electrons have a relatively time stationary and isotropic distribution, while the locally created electrons mainly concentrate around the equatorial plane and have relatively lower energies, in comparison with the inward diffusing electrons. Consequently, the sources of precipitation losses to the ionosphere must be primarily electrons transported from outer sources, and the major precipitations occur in the inner magnetosphere (L less than 7.5 R(sub J). In the inner Jovian magnetosphere (L = 5 to approximately 10 R(sub J)) it is estimated that for electrons with magnetic moment mu = 300 MeV/G, the diffusion coefficient D is roughly 10(exp -8) to approximately 10(exp -6) R(exp 2)(sub J)/s, and the lifetime against the diffusion losses is of the order of 10(exp 4) to approximately 10(exp 6) s.

Ye, G.↗

DOE OSTI2024

Challenges of COVID-19 Case Forecasting in the US, 2020–2021

During the COVID-19 pandemic, forecasting COVID-19 trends to support planning and response was a priority for scientists and decision makers alike. In the United States, COVID-19 forecasting was coordinated by a large group of universities, companies, and government entities led by the Centers for Disease Control and Prevention and the US COVID-19 Forecast Hub ( https://covid19forecasthub.org ). We evaluated approximately 9.7 million forecasts of weekly state-level COVID-19 cases for predictions 1–4 weeks into the future submitted by 24 teams from August 2020 to December 2021. We assessed coverage of central prediction intervals and weighted interval scores (WIS), adjusting for missing forecasts relative to a baseline forecast, and used a Gaussian generalized estimating equation (GEE) model to evaluate differences in skill across epidemic phases that were defined by the effective reproduction number. Overall, we found high variation in skill across individual models, with ensemble-based forecasts outperforming other approaches. Forecast skill relative to the baseline was generally higher for larger jurisdictions (e.g., states compared to counties). Over time, forecasts generally performed worst in periods of rapid changes in reported cases (either in increasing or decreasing epidemic phases) with 95% prediction interval coverage dropping below 50% during the growth phases of the winter 2020, Delta, and Omicron waves. Ideally, case forecasts could serve as a leading indicator of changes in transmission dynamics. However, while most COVID-19 case forecasts outperformed a naïve baseline model, even the most accurate case forecasts were unreliable in key phases. Further research could improve forecasts of leading indicators, like COVID-19 cases, by leveraging additional real-time data, addressing performance across phases, improving the characterization of forecast confidence, and ensuring that forecasts were coherent across spatial scales. In the meantime, it is critical for forecast users to appreciate current limitations and use a broad set of indicators to inform pandemic-related decision making.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Real-Time Nitrate Ion Monitoring with Poly(3,4-ethylenedioxythiophene) (PEDOT) Materials

Nitrate (NO 3 ) pollution in groundwater, caused by various factors both natural and synthetic, contributes to the decline of human health and well-being. Current techniques used for nitrate detection include spectroscopic, electrochemical, chromatography, and capillary electrophoresis. It is highly desired to develop a simple cost-effective alternative to these complex methods for nitrate detection. Therefore, a real-time poly (3,4-ethylenedioxythiophene) (PEDOT)-based sensor for nitrate ion detection via electrical property change is introduced in this study. Vapor phase polymerization (VPP) is used to create a polymer thin film. Variations in specific parameters during the process are tested and compared to develop new insights into PEDOT sensitivity towards nitrate ions. Through this study, the optimal fabrication parameters that produce a sensor with the highest sensitivity toward nitrate ions are determined. With the optimized parameters, the electrical resistance response of the sensor to 1000 ppm nitrate solution is 41.79%. Furthermore, the sensors can detect nitrate ranging from 1 ppm to 1000 ppm. The proposed sensor demonstrates excellent potential to detect the overabundance of nitrate ions in aqueous solutions in real time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A Data-Driven Global Sensitivity Analysis Framework for Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution systems with respect to stochastic PV and load variations plays an important role in designing optimal voltage control schemes. This paper proposes a data-driven framework for GSA of distribution systems. In particular, two representative surrogate modeling-based approaches are developed, including the traditional Gaussian process-based and the analysis of variance (ANOVA) kernel ones. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol indices can be conveniently calculated through either the sampling-based method or the analytical method to assess the global sensitivity of voltage to variations of PV and load power injections. The sampling-based method approximates the Sobol indices using Monte Carlo simulations while the analytical method calculates them by resorting to the ANOVA expansion framework. Comparison results with other model-based GSA methods on the unbalanced three-phase IEEE 37-bus and 123-bus distribution systems show that the proposed framework can achieve much higher computational efficiency with negligible loss of accuracy. The results on a real 240-node distribution system using actual smart meter data further validate the feasibility and scalability of the proposed framework.

14 SOLAR ENERGY↗

NASA NTRS1973

A preliminary sensitivity analysis of the coupled diffusion and chemistry model

The sensitivity of the coupled chemistry/diffusion model's outputs to a wide range of variation of the model's independent variables has been investigated. It is shown that the efficiency with which the now catalytic cycle destroys ambient O3 is extremely sensitive to the amount of NO emitted and to the relative rates of turbulent diffusion and chemical reactions. For representative conditions in the stratosphere, a tenfold variation of either the turbulence intensity or the reaction rate constant or the source strength can vary the efficiency from 1% to 50%. If the duration of Phase 3 is a significant fraction of the total residence time of the plume, then these efficiency variations can alter O3 depletion rates by more than a factor of two. These results, therefore, point toward those variables which must be accurately defined or measured if one is to adequately predict the effect of SST operations on the ambient inventory of O3 in the lower stratosphere.

Hilst, G. R.↗

NASA NTRS1975

Periodic variations stratospheric temperature from 20-65 km at 80 deg N to 30 deg S

Results for a seasonally varying diurnal tide in temperature at Churchill are presented, and possible significant aliasing of longer period waves by this tide is discussed. A diurnal tide whose amplitude and phase are coherent throughout the year is found to have little effect on periodic amplitudes other than the long-term mean, because most rocketsonde observations are taken near the same local time each day. Errors in periodic components arising from lack of solar radiation corrections are found to be largest for the long-term mean with a small influence noted in the annual wave's amplitude. Spatial variations of the amplitudes and phases of long-period waves are examined through the use of height-latitude sections, 20-65 km, at 80 deg N to 30 deg S. The quasi-biennial oscillation and semiannual waves have tropical maxima of 2 and 3C near 30 and 40 km respectively. The annual wave's maximum is over 22C near 45 km at 70 deg N and the terannual wave's maximum is over 6C near 55 km at 80 deg N. The semiannual wave has to polar maxima: 7C near 75 deg N at 32 km and 3C above 60 km north of 35 deg N.

Nastrom, G. D.↗

DOE OSTI2024

Assessing the Sensitivity of Pourbaix Diagrams to Computational Protocols: Electrochemical Stability of Ni Oxides as a Case Study

Pourbaix diagrams stand as a useful tool in assessing and visualizing materials’ electrochemical stability and are widely used for electrocatalyst design. However, their reliability hinges on the accuracy of the chemical potentials of involved phases, which may bear uncertainties and can be significantly impacted by decision-making steps in the computational protocol. Here, this study introduces a robust sensitivity analysis framework, exemplified through a detailed examination of the computational Pourbaix diagram of Ni, the oxides of which are used as high-activity and cost-friendly catalysts for many electrochemical reactions. Quantities of interest derived from the Pourbaix diagram include the appearance and stability domain of the catalytically active Ni oxide phases along with the onset electrochemical potentials of phase transitions. These metrics can guide the design of operational conditions for Ni oxide electrocatalysts. We find that the employed DFT exchange-correlation functional has the most significant influence on the computed Pourbaix diagram. Uncertainties on crystal structures, along with their related ab initio energetics, are also found to affect the size of the phase stability domain. Higher-order coupling among input parameters is found to play a crucial role in influencing the appearance and distribution of Ni phases in the diagram. Our findings suggest a need to consider variations and uncertainties associated with the computational procedures on predicted Pourbaix diagrams for materials design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Analytical ultrasonics for characterization of metallurgical microstructures and transformations

The application of contact (piezoelectric) and noncontact (laser generation and detection) ultrasonic techniques for dynamic investigation of precipitation hardening processes in aluminum alloys, as well as crystallization and phase transformation in rapidly solidified amorphous and microcrystalline alloys is discussed. From the variations of the sound velocity and attenuation the precipitation mechanism and kinetics were determined. In addition, a correlation was established between the observed changes in the velocity and attenuation and the mechanical properties of age-hardenable aluminum alloys. The behavior of the elastic moduli, determined ultrasonically, were found to be sensitive to relaxation, crystallization and phase decomposition phenomena in rapidly solidified metallic glasses. Analytical ultrasonics enables determination of the activation energies and growth parameters of the reactions. Therefrom theoretical models can be constructed to explain the changes in mechanical and physical properties upon heat treatment of glassy alloys. The composition dependence of the elastic moduli in amorphous Cu-Zr alloys was found to be related to the glass transition temperature, and consequently to the glass forming ability of these alloys. Dynamic ultrasonic analysis was found to be feasible for on-line, real-time, monitoring of metallurgical processes.

Rosen, M.↗

NASA NTRS2014

Seasonal Variation of Ozone in the Tropical Lower Stratosphere: Southern Tropics are Different from Northern Tropics

We examine the seasonal behavior of ozone by using measurements from various instruments including ozonesondes, Aura Microwave Limb Sounder, and Stratospheric Aerosol and Gas Experiment II. We find that the magnitude of the annual variation in ozone, as a percentage of the mean ozone, exhibits a maximum at or slightly above the tropical tropopause. The maximum is larger in the northern tropics than in the southern tropics, and the annual maximum of ozone in the southern tropics occurs 2 months later than that in the northern tropics, in contrast to usual assumption that the tropics can be treated as a horizontally homogeneous region. The seasonal cycles of ozone and other species in this part of the lower stratosphere result from a combination of the seasonal variation of the Brewer-Dobson circulation and the seasonal variation of tropical and midlatitude mixing. In the Northern Hemisphere, the impacts of upwelling and mixing between the tropics and midlatitudes on ozone are in phase and additive. In the Southern Hemisphere, they are not in phase. We apply a tropical leaky pipe model independently to each hemisphere to examine the relative roles of upwelling and mixing in the northern and southern tropical regions. Reasonable assumptions of the seasonal variation of upwelling and mixing yield a good description of the seasonal magnitude and phase in both the southern and northern tropics. The differences in the tracers and transport between the northern and southern tropical stratospheres suggest that the paradigm of well-mixed tropics needs to be revised to consider latitudinal variations within the tropics.

Mixing↗

NASA NTRS2001

Diel Variations in Optical Properties of Micromonas pusilla, a Prasinophyte

A laboratory experiment was conducted on cultures of Micromonas pusilla, a marine prasinophyte, to investigate how cell growth and division affect the optical properties over the light:dark cycle. Measurements were made of cell size and concentration, attenuation and absorption coefficients, flow cytometric light scattering (in forward and side directions), chlorophyll and carbon content. Refractive index was calculated using the anomalous diffraction approximation Cells were about 1.5 micrometers in diameter and exhibited phased division, with the major division burst occurring during the night. Typical diel variations were observed, with cells increasing in size and light scattering during the day as they photosynthesize and decreasing at night upon division. The cells were in ultradian growth, with more than one division per day, at a light level of 120 Mu-mol photons m/sq/sec. Since these cells are similar in size to small phytoplankton that are typically abundant in field samples, these results can be used in the interpretation of diel variations in light scattering in natural populations of phytoplankton.

DuRand, Michele D.↗