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DOE OSTI2024

Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

A Search for Vector Magnetic Field Variations Associated with the M-Class Flares of 1991 June 10 in AR 6659

A careful analysis of a 6-hour time sequence of vector magnetograms of AR 6659, observed on 1991 June 10 with the MSFC vector magnetograph, has revealed only minor changes in the vector magnetic field azimuths in the vicinity of two M-class flares, and the association of these changes with the flares is not unambiguous. In this paper we present our analysis of the data which includes comparison of vector magnetograms prior to and during the flares, calculation of distributions of the rms variation of the azimuth at each pixel in the field of view of the active region, and examination of the variation with time of the azimuths at every pixel covered by the main flare emissions as observed with the H-alpha telescope coaligned with the vector magnetograph. We also present results of an analysis of evolutionary changes in the azimuth over the field of view of the active region.

Hagyard, Mona J.↗

NASA NTRS1998

A Search for Vector Magnetic Field Variations Associated with the M-Class Flares of 1991 June 10 in AR 6659

Hagyard, Mona J.↗

DOE OSTI2020

Development of new baseline models for U.S. medium office buildings based on commercial buildings energy consumption survey data

Building energy estimation for the building sector under various scenarios are needed for building energy regulation and policy making. This often starts with representative baselines (either empirical baseline or modeled baseline). Commercial Buildings Energy Consumption Survey (CBECS) data is a widely used empirical baseline for U.S. commercial buildings, but none of the existing baseline model are developed to represent the CBECS data. This paper aims to develop new baseline models for the U.S. medium office buildings, which can produce modeled baselines consistent with the CBECS data. Here, we introduced the methodology to create baseline models and the criteria to evaluate the performance of baseline models. The methodology consists of three phases: (1) identification of model inputs, (2) model calibration, and (3) model validation with uncertainty analysis. The evaluation index is the coefficient of variation of the root-mean-square deviation (CV(RMSD)) of site energy use intensities (EUIs) between the modeled baseline and empirical baseline. Then 30 new baseline models for two vintages (pre- and post-1980) and 15 climate zones were created. The evaluation shows that the CV(RMSD) is lower than 0.05 for the modeled baselines produced by the new baseline models. As a comparison, the CV(RMSD) is higher than 0.1 for the existing modeled baselines generated by DOE Commercial Reference Building Models. Further analysis shows that the new baseline models are able to capture the uncertainties of the representative features of existing buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2007

Dynamic and Regression Modeling of Ocean Variability in the Tide-Gauge Record at Seasonal and Longer Periods

Comparison of monthly mean tide-gauge time series to corresponding model time series based on a static inverted barometer (IB) for pressure-driven fluctuations and a ocean general circulation model (OM) reveals that the combined model successfully reproduces seasonal and interannual changes in relative sea level at many stations. Removal of the OM and IB from the tide-gauge record produces residual time series with a mean global variance reduction of 53%. The OM is mis-scaled for certain regions, and 68% of the residual time series contain a significant seasonal variability after removal of the OM and IB from the tide-gauge data. Including OM admittance parameters and seasonal coefficients in a regression model for each station, with IB also removed, produces residual time series with mean global variance reduction of 71%. Examination of the regional improvement in variance caused by scaling the OM, including seasonal terms, or both, indicates weakness in the model at predicting sea-level variation for constricted ocean regions. The model is particularly effective at reproducing sea-level variation for stations in North America, Europe, and Japan. The RMS residual for many stations in these areas is 25-35 mm. The production of "cleaner" tide-gauge time series, with oceanographic variability removed, is important for future analysis of nonsecular and regionally differing sea-level variations. Understanding the ocean model's strengths and weaknesses will allow for future improvements of the model.

Hill, Emma M.↗

DOE OSTI2022

Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis

Here the present work examines the effect of alloying elements (denoted X) on the ideal shear strength for 26 dilute Ni-based alloys, Ni11X, as determined by first-principles calculations of pure alias shear deformations. The variations in ideal shear strength are quantitatively explored with correlational analysis techniques, showing the importance of atomic properties such as size and electronegativity. The shear moduli of the alloys are affirmed to show a strong linear relationship with their ideal shear strengths, while the shear moduli of the individual alloying elements were not indicative of alloy shear strength. Through combination with available ideal shear strength data on Mg alloys, a potential application of the Ni alloy data is demonstrated in the search for a set of atomic features suitable for machine learning applications to mechanical properties. As another illustration, the calculated Ni ideal shear strengths play a key role in a predictive multiscale framework for deformation behavior of single crystal alloys at large strains, as shown by simulated stress–strain curves.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Application of a Navier-Stokes Solver to the Analysis of Multielement Airfoils and Wings Using Multizonal Grid Techniques

A computational study was performed to determine the predictive capability of a Reynolds averaged Navier-Stokes code (CFL3D) for two-dimensional and three-dimensional multielement high-lift systems. Three configurations were analyzed: a three-element airfoil, a wing with a full span flap and a wing with a partial span flap. In order to accurately model these complex geometries, two different multizonal structured grid techniques were employed. For the airfoil and full span wing configurations, a chimera or overset grid technique was used. The results of the airfoil analysis illustrated that although the absolute values of lift were somewhat in error, the code was able to predict reasonably well the variation with Reynolds number and flap position. The full span flap analysis demonstrated good agreement with experimental surface pressure data over the wing and flap. Multiblock patched grids were used to model the partial span flap wing. A modification to an existing patched- grid algorithm was required to analyze the configuration as modeled. Comparisons with experimental data were very good, indicating the applicability of the patched-grid technique to analyses of these complex geometries.

Jones, Kenneth M.↗

NASA NTRS2005

Two Successive Martian Years on the Orbit: Similarities and Differences of CO2 Seasonal Cycle from HEND/ODYSSEY Data

The three years of Mars Odyssey successful work on the martian orbit provide a lot of new information about peculiarities of long term variations of CO2 seasonal cycle. To start such analysis we have used observations of neutron albedo of Mars obtained by High Energy Neutron detector (HEND) mounted onboard Mars Odyssey spacecraft. The high latitude northern and southern regions of Mars are affected by global redistribution of atmospheric CO2 which resulted in 25% of atmospheric mass condensed on martian surface of these regions during winter period of time. The seasonal deposit is formed starting from 60N/60S latitudes and achieve its maximal thickness about 1 m at latitudes close to martian poles. Changes of CO2 deposit thickness is the reason for significant variations of neutron flux above martian poles from summer to winter seasons because CO2 frost effectively hides upper water rich surface layers from the orbit observations in neutrons and gamma-rays. This effect was used to estimate column density of CO2 deposit at different latitudes on North and South of Mars and reconstruct multidimensional model of CO2 deposit showing how snow depth varies as function of latitude, longitude and time. In this presentation we tried to make a next step in our study of martian seasonal CO2 cycle and look for similarities and differences between two successive martian years.

Litvak, M. L.↗

DOE OSTI2023

Ectomycorrhizal effects on decomposition are highly dependent on fungal traits, climate, and litter properties: A model-based assessment. Dataset.

To simulate the effects of mycorrhizal fungi on soil organic matter cycling, we incorporated mycorrhizal processes into the Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment (CORPSE) model to develop a new soil model Myco-CORPSE. The new model was calibrated and evaluated against soil measurements taken at temperate forests in New Hampshire (NH) and Georgia (GA). A series of scenario analysis were also conducted to explore the conditions under which ectomycorrhizal (ECM) N acquisition processes can induce different soil C accumulation in ECM systems compared to arbuscular (AM) systems.In this data package, we included:-The Python codes of the standard Myco-CORPSE model we developed: "Standard Myco_CORPSE python codes.zip". The main program is the "gradient_sim.py" which calculates the bulk soil microbes and CN content along a user defined gradient of clay, soil temperature, soil moisture and mycorrhizal dominance, and relies on two subprograms "CORPSE_deriv.py" and "CORPSE_integrate.py". "CORPSE_deriv.py" calculated the changes in all simulated soil stock within every time step and "CORPSE_integrate.py" integrate the changes in all simulated soil stock within simulated time period. The program "Plot.py" is used to plot the major outputs produced by the main program "gradient_sim.py".-The modified Python codes of Myco-CORPSE models with site-level environmental inputs (in NH and GA) used to conduct simulations in NH and GA sites: "NH_GA model simulations.zip". -The Python codes used to evaluate the Myco-CORPSE simulation outputs in NH and GA sites against site-level measurements: "Plot NH_GA simulation against measurements.zip". It includes both the evaluation Python code, the model outputs on NH and GA sites, and the measured soil properties in both sites.-The modified Python codes of Myco-CORPSE models "Scenario analysis_model simulations.zip" that is used to conduct scenario analysis of how different litter properties, mycorrhizal fungal traits, climate, and seasonal variation in temperature and vegetation phenology impact the mycorrhizal effects on soil CN properties. The sub file folder "Scenario analysis_litter traits" contains the codes for scenario analysis of different litter properties; The sub file folder "Scenario analysis_ECM types" contains the codes for scenario analysis of different ECM fungal traits; The sub file folder "Scenario analysis_climate&seasonality" contains the codes for scenario analysis of different climate and seasonalities;-"Scenario analysis_model results and plotting codes.zip" contains all the output files from the the scenario analysis of Myco-CORPSE model as described above and the plotting codes used to the generate the heatmaps and scatterplots shown in the manuscript "Ectomycorrhizal effects on decomposition are highly dependent on fungal traits, climate, and litter properties: A model-based assessment"The majority of the model outputs did not have specific geographic information or temporal coverage because the analysis we conducted are mainly hypothetical model simulations. We only provided geographic description, coordinates and temporal coverage for those soil measurements which we used for model evaluations (included in the "Plot NH_GA simulation against measurements.zip").

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Advances and Limitations of Atmospheric Boundary Layer Observations with GPS Occultation over Southeast Pacific Ocean

The typical atmospheric boundary layer (ABL) over the southeast (SE) Pacific Ocean is featured with a strong temperature inversion and a sharp moisture gradient across the ABL top. The strong moisture and temperature gradients result in a sharp refractivity gradient that can be precisely detected by the Global Positioning System (GPS) radio occultation (RO) measurements. In this paper, the Constellation Observing System for Meteorology, Ionosphere & Climate (COSMIC) GPS RO soundings, radiosondes and the high-resolution ECMWF analysis over the SE Pacific are analyzed. COSMIC RO is able to detect a wide range of ABL height variations (1-2 kilometer) as observed from the radiosondes. However, the ECMWF analysis systematically underestimates the ABL heights. The sharp refractivity gradient at the ABL top frequently exceeds the critical refraction (e.g., −157 N-unit per kilometer) and becomes the so-called ducting condition, which results in a systematic RO refractivity bias (or called N-bias) inside the ABL. Simulation study based on radiosonde profiles reveals the magnitudes of the N-biases are vertical resolution dependent. The N-bias is also the primary cause of the systematically smaller refractivity gradient (rarely exceeding −110 N-unit per kilometer) at the ABL top from RO measurement. However, the N-bias seems not affect the ABL height detection. Instead, the very large RO bending angle and the sharp refractivity gradient due to ducting allow reliable detection of the ABL height from GPS RO. The seasonal mean climatology of ABL heights derived from a nine-month composite of COSMIC RO soundings over the SE Pacific reveals significant differences from the ECMWF analysis. Both show an increase of ABL height from the shallow stratocumulus near the coast to a much higher trade wind inversion further off the coast. However, COSMIC RO shows an overall deeper ABL and reveals different locations of the minimum and maximum ABL heights as compared to the ECMWF analysis. At low latitudes, despite the decreasing number of COSMIC RO soundings and the lower percentage of soundings that penetrate into the lowest 500-m above the mean-sea-level, there are small sampling errors in the mean ABL height climatology. The difference of ABL height climatology between COSMIC RO and ECMWF analysis over SE Pacific is significant and requires further studies.

COSMIC RO↗

NASA NTRS2001

HST Multicolor (255-1042 nm) Photometry of Saturn's Main Rings: Radial Profiles, Phase and Opening Angle Variations, and Regional Spectra - 1

The main rings of Saturn were observed with the Planetary Camera of the WFPC2 instrument on the Hubble Space Telescope (HST) from September 1996 to August 2000 as the'ring opening angle to Earth and Sun increased from 4 deg to 24 deg, with a spread of phase angles between 0.3 deg and 6 deg at each opening angle. The rings were routinely observed in the five HST wideband UBVRI filters (F336W, F439W, F555W, F675W, and F814W) and occasionally in the F255W, F785LP, and F1042M filters. The emphasis in this series of papers will be on radial color (implying compositional) variations. In this first paper we describe the analysis technique and calibration procedure, note revisions in a previously published Voyager ring color data analysis, and present new results based on over 100 HST images. In the 300-600 nm spectral range where the rings are red, the 555nm/336nm ratio increases by about 14% as the phase angle increases from 0.3 deg to 6 deg. This effect, never reported previously for the rings, is significantly larger than the phase reddening which characterizes other icy objects, primarily because of the redness of the rings. However, there is no discernible tendency for color to vary with ring opening angle at a given phase angle, and there is no phase variation of color where the spectrum is flat. We infer from this combination of facts that multiple intraparticle scattering, either in a regolith or between facets of an unusually rough surface, is important in these geometries, but that multiple interparticle scattering in a vertically extended layer is not. Voyager color ratios at a phase angle of 14 deg are compatible with this trend, but calibration uncertainties prevent their use in quantitative modeling. Overall ring-average spectra are compatible with those of earlier work within calibration uncertainties, but ring spectra vary noticeably with region. We refine and subdivide the regions previously defined by others. The variation seen between radial profiles of ratios between different wavelength suggests the presence of multiple compositional components with different radial distributions. We present new radial profiles of far UV color ratio (F336W/F255W) showing, substantial global variations having a different radial structure than seen between 555 and 336nm. We also find evidence for absorption in the 850nm spectral range (a feature previously only weakly indicated in ring-averaged spectra) primarily through its radial variation; it is located primarily in the C ring, where the particles are known to have lower albedo, and is consistent with "interplanetary pollution" of the rings.

Cuzzi, Jeffrey N.↗

NASA NTRS1984

Dynamic model of the Earth's upper atmosphere

An initial modification to the MSF/J70 Thermospheric Model, in which the variations due to sudden geomagnetic disturbances upon the Earth's upper atmospheric density structure were modeled is presented. This dynamic model of the geomagnetic variation included is an improved version of one which SAO developed from the analysis of the ESRO 4 mass spectrometer data that was incorporated in the Jacchia 1977 model. The variation with geomagnetic local time as well as with geomagnetic latitude are included, and also the effects due to disturbance of the temperature profiles in the region of energy deposition.

Slowey, J. W.↗

NASA NTRS1990

Diurnal variation of marine stratocumulus over San Nicolas Island during the FIRE IFO

Preliminary analysis was made of data collected at San Nicolas Island during the Intensive Field Observation (IFO) phase of the First International Satellite Cloud Climatology Program's Regional Experiment (FIRE). Of particular interest was an examination of a distinct diurnal variation in the cloud properties, despite an apparent absence of diurnal forcing from the surface. Direct or indirect radiative modulation of such clouds, as proposed by Fravalo at el. (1981) and Turton and Nicholls (1987) indeed seems likely. Preliminary observational evidence for diurnal change in the marine stratocumulus adjacent to San Nicolas Island is presented. A comparison is then made between the observed behavior and predictions from theoretical models of the interactive effect of radiation on boundary layer clouds.

Davies, R.↗

NASA NTRS1994

High charge state carbon and oxygen ions in Earth's equatorial quasi-trapping region

Observations of energetic (1.5 - 300 keV/e) medium-to-high charge state (+3 less than or equal to Q less than or equal to +7) solar wind origin C and O ions made in the quasi-trapping region (QTR) of Earth's magnetosphere are compared to ion trajectories calculated in model equatorial magnetospheric magnetic and electric fields. These comparisons indicate that solar wind ions entering the QTR on the nightside as an energetic component of the plasma sheet exit the region on the dayside, experiencing little or no charge exchange on the way. Measurements made by the CHarge Energy Mass (CHEM) ion spectrometer on board the Active Magnetospheric Particle Tracer Explorer/Charge Composition Explorer (AMPTE/CCE) spacecraft at 7 less than L less than 9 from September 1984 to January 1989 are the source of the new results contained herein: quantitative long-term determination of number densities, average energies, energy spectra, local time distributions, and their variation with geomagnetic disturbance level as indexed by Kp. Solar wind primaries (ions with charge states unchanged) and their secondaries (ions with generally lower charge states produced from primaries in the magnetosphere via charge exchange)are observed throughout the QTR and have distinctly different local time variations that persist over the entire 4-year analysis interval. During Kp larger than or equal to 3 deg intervals, primary ion (e.g., O(+6)) densities exhibit a pronounced predawn maximum with average energy minimum and a broad near-local-noon density minimum with average energy maximum. Secondary ion (e.g., O(+5)) densities do not have an identifiable predawn peak, rather they have a broad dayside maximum peaked in local morning and a nightside minimum. During Kp less than or equal to 2(-) intervals, primary ion density peaks are less intense, broader in local time extent, and centered near midnight, while secondary ion density local time variations diminish. The long-time-interval baseline helps to refine and extend previous observations; for example, we show that ionospheric contribution to O(+3)) is negligible. Through comparison with model ion trajectories, we interpret the lack of pronounced secondary ion density peaks colocated with the primary density peaks to indicate that: (1) negligible charge exchange occurs at L greater than 7, that is, solar wind secondaries are produced at L less than 7, and (2) solar wind secondaries do not form a significant portion of the plasma sheet population injected into the QTR. We conclude that little of the energetic solar wind secondary ion population is recirculated through the magnetosphere.

Christon, S. P.↗

DOE OSTI2020

An ideal MHD δW stability analysis that bypasses the Newcomb equation

In the following work, we demonstrate the efficacy of a Riccati δW ideal MHD stability analysis that bypasses the numerically intractable integration of the Newcomb equation. By transforming the linear Newcomb equation into a quadratic Riccati equation, an accurate and equivalent δW analysis is performed that is shown to enjoy some numerical advantages. Additionally, we demonstrate that the Riccati approach is better conditioned than its Newcomb counterpart at the magnetic axis, and we apply dynamical systems insights to examine its behavior at singular points. We further discuss the constraints involved in solving for the extremal admissible perturbations of a δW analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1997

Persistent Sub-Yearly Chromospheric Variations in Lower Main-Sequence Stars: Tau Booe and alpha Com

The recent discoveries of extrasolar planetary systems around lower main-sequence stars such as tau Booe (HD 120136) has prompted further investigation into their stellar activity. A cursory analysis of tau Booe for cyclic chromospheric activity, based on its 30-yr record of Ca 2 H and K fluxes obtained as part of the HK Project from Mount Wilson Observatory, finds an intermediate, sub-yearly period (approximately 117 d) in chromospheric activity in addition to, and separate from, both its rotation (3.3 d) and long-term variability. As a persistent subyearly period in surface magnetic activity is unprecedented, we investigate this apparent anomaly further by examining chromospheric activity levels of other stars with similar mass, searching for variability in chromospheric activity with periods of less than one year, but longer than measured or predicted rotation. An examination of the time series of 40 mid-to-late F dwarfs yielded one other star for further analysis: alpha Com (HD 114378, P approximately 132 d). The variations for these two stars were checked for persistence and coherence. Based on these determinations, we eliminate the possibilities of rotation, long-term activity cycle, and the evolution of active regions as the cause of this variation in both stars. In particular, for tau Booe we infer that the phenomenon may be chromospheric in origin; however, beyond this, it is difficult to identify anything further regarding the cause of the activity variations, or even whether the observed modulation in the two stars have the same origin.

Maulik, Davesh↗

NASA NTRS1978

Power train analysis for the DOE/NASA 100-kW wind turbine generator

Progress in explaining variations of power experienced in the on-line operation of a 100 kW experimental wind turbine-generator is reported. Data are presented that show the oscillations tend to be characteristic of a wind-driven synchronous generator because of low torsional damping in the power train, resonances of its large structure, and excitation by unsteady and nonuniform wind flow. The report includes dynamic analysis of the drive-train torsion, the generator, passive driveline damping, and active pitch control as well as correlation with experimental recordings. The analysis assumes one machine on an infinite bus with constant generator-field excitation.

Seidel, R. C.↗

NASA NTRS1986

Coherent fluctuations of extratropical geopotential height and tropical convection in intraseasonal time scales

Northern-Hemisphere twice-daily 500-mb-geopotential-height data for November-March 1975-1980 and November-December 1981 and NOAA satellite measurements of outgoing longwave radiation for the same period are processed to remove seasonal cycles and Fourier-decomposition bandpassed to study variations with 20-70-d periods. The results of analysis using correlation, complex EOF, and composite techniques are presented in extensive maps and graphs and characterized. Extratropical wavetrains are found to evolve systematically from Eurasia eastward to North America and the North Atlantic on 5-6-d time scales, while the intraseasonal variation in tropical convection is dominated by a dipolelike east-west feature propagating from the western Indian Ocean to the dateline with a quasi-period of 40-50 d. The possibility that normal modes coupled between the tropics and midlatitudes may be responsible for these phenomena is considered.

Lau, K.-M.↗