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At least 145 records · Page 8

Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling

The paper reports development of an atomic mean-field (AMF) spin–orbit approach within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e), a new relativistic quantum-chemical method for treating spin-orbit coupling in molecules. The effective one-electron spin–orbit integral matrix in the four-component representation is assembled as a direct sum of one-centre spin–orbit integral matrices with the mean-field two-electron contributions evaluated using atomic SFX2C-1e Hartree–Fock density matrices. It is then transformed into two-component representation using analytic SFX2C-1e energy derivative formulation. The resulting two-component spin–orbit integral matrix is by design suitable for use in perturbative calculations of spin–orbit coupling, treating SFX2C-1e wavefunctions as unperturbed states. The accuracy of the present AMF approach has been demonstrated using benchmark calculations of spin–orbit splittings for representative diatomic radicals at the equation-of-motion coupled-cluster singles and doubles level. In conclusion, to demonstrate the applicability and accuracy of the present perturbative spin–orbit scheme in calculations of challenging heavy-element containing systems, a thorough computational investigation of six low-lying electronic states of ThO+ is reported.

74 ATOMIC AND MOLECULAR PHYSICS↗

Anomalous junctions characterized by Raman spectroscopy in Si{sub x}Ge{sub 1−x} nanowires with axially degraded components

The characterization of junctions in nanowires by high-resolution transmission electron microscopy with spherical aberration correction is tricky and tedious. Many disadvantages also exist, including rigorous sample preparation and structural damage inflicted by high-energy electrons. In this work, we present a simple, low-cost, and non-destructive Raman spectroscopy method of characterizing anomalous junctions in nanowires with axially degraded components. The Raman spectra of Si{sub x}Ge{sub 1−x} nanowires with axially degraded components are studied in detail using a confocal micro-Raman spectrometer. Three Raman peaks (ν{sub Si–Si} = 490 cm{sup −1}, ν{sub Si–Ge} = 400 cm{sup −1}, and ν{sub Ge–Ge} = 284 cm{sup −1}) up-shift with increased Si content. This up-shift originates in the bond compression induced by a confined effect on the radial direction of nanowire. The anomalous junctions in Si{sub x}Ge{sub 1−x} nanowires with axially degraded components are then observed by Raman spectroscopy and verified by transmission electron microscopy energy-dispersive X-ray spectroscopy. The anomalous junctions of Si{sub x}Ge{sub 1−x} nanowires with axially degraded components are due to the vortex flow of inlet SiH{sub 4} and GeH{sub 4} gas in their synthesis. The anomalous junctions can be used as raw materials for fabricating devices with special functions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Development of Analysis Methods that Integrate Numeric and Textual Equipment Reliability Data

Within the Light Water Reactor Sustainability (LWRS) program, the Risk-Informed Systems Analysis (RISA) Pathway is performing collaborative research on the development and deployment of technologies designed to assist operating nuclear power plants (NPPs) to reduce operating costs improve plant reliability and availability. One of the RISA research areas is focusing on the development of methods and tools designed to optimize plant operations (e.g., maintenance/replacement schedules, optimal maintenance postures for plant structures, systems, and components [SSCs]) in a manner that is more cost effective than current approaches and makes better use of available SSC health data. The Risk-Informed Asset Management (RIAM) project targets this research area by creating a direct bridge between component equipment reliability (ER) data and system engineer decision making regarding maintenance activity scheduling and component aging management. In this respect, one challenge that NPP system engineers are facing is that the amount of ER data being continuously generated is not only extremely large in size, but it comes in different forms: textual (e.g., condition or maintenance reports) and numeric (e.g., generated by monitoring systems). All these data elements provide them with valuable insights and information regarding: 1) the discovery of anomalous behaviors or degradation trends, 2) the identification of the possible causes behind such behaviors/trends, and 3) the prediction of their direct consequences. However, several challenges have proved to be roadblocks to this process. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers/databases), others are conceptual in nature: data elements come in different formats (e.g., numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). The activities performed by the RIAM project during FY23 directly tackles the need to simultaneously integrate the analysis of ER data in all its forms, numeric and textual. Note that such task has never been performed before due to the complexity of the systems under consideration but, most importantly, because of the technical challenges behind the harmonization of ER data formats and the lack of adequate computational methods to analyze them. Our approach borrows ideas and concepts from the medical field where integration of several data sources is vital to assist medical practitioners to perform correct diagnosis and indicate optimal treatments. In our view a NPP asset is equivalent to a patient in a medical context. The main difference is the complexity of a human body is a magnitude more complex when compared to typical assets commonly present in NPPs (e.g., centrifugal pumps, or motor operated valves). This simplifies our first requirement when analyzing heterogenous ER data formats: to put data into “context”. Context is here intended as the additional piece of information that is needed by ER data analysis tools to understand what these data elements are referring to, i.e., which king of knowledge they are generating. In our context, this knowledge can be translated into models that capture the form and functional architecture of assets/systems, their dependencies, and how they interact. These models actually emulate the knowledge that that NPP system engineers possess about assets and systems; this is their key of success when analyzing ER data, their challenge is ability to handle large amount of data. Here, we employ model-based system engineering (MBSE) models of systems and assets to represent and capture their architecture and functional, i.e. cause-effect, relations. Then, ER data elements are processed by identifying first of all which elements of the developed MBSE elements they are referring to. For numeric ER data this task is fairly easy since it is possible to precisely pinpoint what MBSE elements the corresponding sensor are observing (e.g., bearing temperature of a centrifugal pump). Task is much harder for textual data since the information contained in issue or maintenance reports needs to “be understood” by a computational tool. Here we called this process as “knowledge extraction”. Once again, we borrow the experience in the medical field where methods to extract knowledge from textual data have been developed in the past decade. The missing element for us is the availability of a complete dictionary of NPP related concepts (in addition to the MBSE models presented earlier) that can put “text into context”. In FY23, such dictionary has been developed along with all the computational elements required for knowledge extraction. Lastly, once numeric and textual ER data elements have been processed and “understood”, then the last step is the discovery of possible cause-effect relations among them. This is performed by observing if a logical connection through the MBSE models exists, and if the

97 MATHEMATICS AND COMPUTING↗

Single-point inversion of the coronal magnetic field

The Fe XIII 10747 and 10798 Å lines observed in the solar corona are sensitive to the coronal magnetic field in such a way that, in principle, the full vector field at a point on the line of sight can be inferred from their combined polarization signals. This paper presents analytical inversion formulae for the field parameters and analyzes the uncertainty of magnetic field measurements made from such observations, assuming emission dominated by a single region along the line of sight. We consider the case of the current Coronal Multi-channel Polarimeter (CoMP) instrument as well as the future Coronal Solar Magnetism Observatory (COSMO) and Advanced Technology Solar Telescope (ATST) instruments. Uncertainties are estimated with a direct analytic inverse and with a Markov Chain Monte Carlo algorithm. We find that (in effect) two components of the vector field can be recovered with CoMP, and well recovered with COSMO or ATST, but that the third component can only be recovered when the solar magnetic field is strong and optimally oriented.

79 ASTRONOMY AND ASTROPHYSICS↗

Results of investigations on a 0.0405 scale model ATP version of the NR-SSV orbiter in the North American Aeronautical Laboratory low speed wind tunnel

Experimental aerodynamic investigations were conducted on a scale model space shuttle vehicle (SSV) orbiter. The purpose of the test was to investigate the longitudinal and lateral-directional aerodynamic characteristics. Emphasis was placed on model component, wing-glove, and wing-body fairing effects, as well as elevon, aileron, and rudder control effectiveness. Angles of attack from - 5 deg to + 30 deg and angles of sideslip from - 5 deg to + 10 deg were tested. Static pressures were recorded on base, fuselage, and wing surfaces. Tufts and talc-kerosene flow visualization techniques were also utilized. The aerodynamic force balance results are presented in plotted and tabular form.

Mennell, R.↗

Experimental investigations of an 0.0405 scale Space Shuttle Configuration 3 orbiter to determine subsonic stability characteristics. Volume 1: OA21A

Experimental aerodynamic investigations were conducted in a low speed wind tunnel from May 21 through June 4 and from June 18 through June 25, 1973 on a 0.0405 scale -139B model Space Shuttle Vehicle (SSV) orbiter. The purpose of the test was to investigate the longitudinal and lateral-directional subsonic aerodynamic characteristics of the proposed PRR Space Shuttle orbiter. Emphasis was placed on component buildup effects, elevon, rudder, body flaps, rudder flare effectiveness, and canard and speed brake development. Angles of attack from -4 deg. to 24 deg. and angles of sideslip of -10 deg. to 10 deg. were tested. Static pressures were recorded on the base. The aerodynamic force balance results are presented in plotted and tabular form.

Cameron, B. W.↗

Experimental investigations of an 0.0405 scale space shuttle configuration 3 orbiter to determine subsonic stability characteristics (OA21A/OA21B), volume 2

Aerodynamic investigations were conducted in a low speed wind tunnel from June 18 through June 25, 1973 on a 0.0405 scale -139B model Space Shuttle Vehicle orbiter. The purpose of the test was to investigate the longitudinal and lateral-directional subsonic aerodynamic characteristics of the proposed PRR Space Shuttle Orbiter. Emphasis was placed on component buildup effects, elevon, rudder, body flaps, rudder flare effectiveness, and canard and speed brake development. Angles of attack from -4 to 24 and angles of sideslip of -10 to 10 were tested. Static pressures were recorded on the base. The aerodynamic force balance results are presented in plotted and tabular form.

Cameron, B. W.↗

A probabilistic model of insolation for the Mojave Desert area

A discussion of mathematical models of insolation characteristics suitable for use in analysis of solar energy systems is presented and shows why such models are essential for solar energy system design. A model of solar radiation for the Mojave Desert area is presented with probabilistic and deterministic components which reflect the occurrence and density of clouds and haze, and mimic their effects on both direct and indirect radiation. Multiple comparisons were made between measured total energy received per day and the corresponding simulated totals. The simulated totals were all within 11 percent of the measured total. The conclusion is that a useful probabilistic model of solar radiation for the Goldstone, California, area of the Mojave Desert has been constructed.

Hester, O. V.↗

Homogenization Issues in the Combustion of Heterogeneous Solid Propellants

We examine random packs of discs or spheres, models for ammonium-perchlorate-in-binder propellants, and discuss their average properties. An analytical strategy is described for calculating the mean or effective heat conduction coefficient in terms of the heat conduction coefficients of the individual components, and the results are verified by comparison with those of direct numerical simulations (dns) for both 2-D (disc) and 3-D (sphere) packs across which a temperature difference is applied. Similarly, when the surface regression speed of each component is related to the surface temperature via a simple Arrhenius law, an analytical strategy is developed for calculating an effective Arrhenius law for the combination, and these results are verified using dns in which a uniform heat flux is applied to the pack surface, causing it to regress. These results are needed for homogenization strategies necessary for fully integrated 2-D or 3-D simulations of heterogeneous propellant combustion.

Chen, M.↗

Effects of a parallel electric field and the geomagnetic field in the topside ionosphere on auroral and photoelectron energy distributions

The consequences of electric field acceleration and an inhomogeneous magnetic field on auroral electron energy distributions in the topside ionosphere are investigated. The one-dimensional, steady state electron transport equation includes elastic and inelastic collisions, an inhomogeneous magnetic field, and a field-aligned electric field. The case of a self-consistent polarization electric field is considered first. The self-consistent field is derived by solving the continuity equation for all ions of importance, including diffusion of O(+) and H(+), and the electron and ion energy equations to derive the electron and ion temperatures. The system of coupled electron transport, continuity, and energy equations is solved numerically. Recognizing observations of parallel electric fields of larger magnitude than the baseline case of the polarization field, the effect of two model fields on the electron distribution function is investigated. In one case the field is increased from the polarization field magnitude at 300 km to a maximum at the upper boundary of 800 km, and in another case a uniform field is added to the polarization field. Substantial perturbations of the low energy portion of the electron flux are produced: an upward directed electric field accelerates the downward directed flux of low-energy secondary electrons and decelerates the upward directed component. Above about 400 km the inhomogeneous magnetic field produces anisotropies in the angular distribution of the electron flux. The effects of the perturbed energy distributions on auroral spectral emission features are noted.

Min, Q.-L.↗

Effects of a Parallel Electric Field and the Geomagnetic Field in the Topside Ionosphere on Auroral and Photoelectron Energy Distributions

The consequences of electric field acceleration and an inhomogencous magnetic field on auroral electron energy distributions in the topside ionosphere are investigated. The one- dimensional, steady state electron transport equation includes elastic and inelastic collisions, an inhomogencous magnetic field, and a field-aligned electric field. The case of a self-consistent polarization electric field is considered first. The self-consistent field is derived by solving the continuity equation for all ions of importance, including diffusion of 0(+) and H(+), and the electron and ion energy equations to derive the electron and ion temperatures. The system of coupled electron transport, continuity, and energy equations is solved numerically. Recognizing observations of parallel electric fields of larger magnitude than the baseline case of the polarization field, the effect of two model fields on the electron distribution function in investigated. In one case the field is increased from the polarization field magnitude at 300 km to a maximum at the upper boundary of 800 km, and in another case a uniform field is added to the polarization field. Substantial perturbations of the low energy portion of the electron flux are produced: an upward directed electric field accelerates the downward directed flux of low-energy secondary electrons and decelerates the upward directed component. Above about 400 km the inhomogencous magnetic field produces anisotropies in the angular distribution of the electron flux. The effects of the perturbed energy distributions on auroral spectral emission features are noted.

Min, Q.-L.↗

Effects of vertical rotation on Arabidopsis development

Various gross morphological end points of Arabidopsis development are examined in an attempt to separate the effects of growth on the horizontal clinostat into a component caused by rotation alone and another component caused by the altered position with respect to the direction of the g-vector. In a series of tests which involved comparisons between vertical stationary plants, vertical rotated plants, and plants rotated on clinostats, certain characters were consistently influenced by vertical rotation alone. The characters for which this effect was statistically significant were petiole length and leaf blade width.

Brown, A. H.↗

Three-dimensional solutions for antisymmetrically laminated anisotropic plates

Analytic three-dimensional elasticity solutions are presented for the stress and free vibration problems of multilayered anisotropic plates. The plates are assumed to have rectangular geometry and antisymmetric lamination with respect to the middle plane. A mixed formulation is used with the fundamental unknowns consisting of the six stress components and the three displacement components of the plate. Each of the plate variables is decomposed into symmetric and antisymmetric components in the thickness direction, and is expressed in terms of a double Fourier series in the Cartesian surface coordinates. Extensive numerical results are presented showing the effects of variation in the lamination and geometric parameters of composite plates on the importance of the transverse stress and strain components.

Noor, Ahmed K.↗

AGBT Advanced Counter-Rotating Gearbox Detailed Design Report

An Advanced Counter-Rotating (CR) Gearbox was designed and fabricated to evaluate gearbox efficiency, durability and weight characteristics for emerging propfan-powered airplanes. Component scavenge tests showed that a constant volume collector had high scavenge effectiveness, which was uneffected by added airflow. Lubrication tests showed that gearbox losses could be reduced by controlling the air/oil mixture and by directing the oil jets radially, with a slight axial component, into the sun/planet gears.

Howe, D. C.↗

Host Model Uncertainties in Aerosol Radiative Forcing Estimates: Results from the AeroCom Prescribed Intercomparison Study

Simulated multi-model "diversity" in aerosol direct radiative forcing estimates is often perceived as mea- sure of aerosol uncertainty. However, current models used for aerosol radiative forcing calculations vary considerably in model components relevant for forcing calculations and the associated "host-model uncertainties" are generally convoluted with the actual aerosol uncertainty. In this AeroCom Prescribed intercomparison study we systematically isolate and quantify host model uncertainties on aerosol forcing experiments through prescription of identical aerosol radiative properties in nine participating models. Even with prescribed aerosol radiative properties,simulated clear-sky and all-sky aerosol radiative forcings show significant diversity. For a purely scattering case with globally constant optical depth of 0.2, the global-mean all-sky top-of-atmosphere radiative forcing is -4.51 Wm-2 and the inter-model standard deviation is 0.70 Wm-2, corresponding to a relative standard deviation of 15%. For a case with partially absorbing aerosol with an aerosol optical depth of 0.2 and single scattering albedo of 0.8, the forcing changes to 1.26 Wm-2, and the standard deviation increases to 1.21 W-2, corresponding to a significant relative standard deviation of 96%. However, the top-of-atmosphere forcing variability owing to absorption is low, with relative standard deviations of 9% clear-sky and 12% all-sky. Scaling the forcing standard deviation for a purely scattering case to match the sulfate radiative in the AeroCom Direct Effect experiment, demonstrates that host model uncertain- ties could explain about half of the overall sulfate forcing diversity of 0.13 Wm-2 in the AeroCom Direct Radiative Effect experiment. Host model errors in aerosol radiative forcing are largest in regions of uncertain host model components, such as stratocumulus cloud decks or areas with poorly constrained.

AeroCom↗

The Biotoxicity of Mars Soils

Recent evidence from the Opportunity and Spirit rovers suggests that the soils on Mars might be very high in biotoxic materials induding sulfate salts, chlorides, and acidifying agents. Yet, very little is known about how the chemistries of Mars soils might affect the survival and growth of terrestrial microorganisms. The primary objectives of the proposed research will be to: (1) prepare and characterize Mars analog soils amended with potential biotoxic levels of sulfates, chlorides, and acidifying minerals; (2) use the stimulants to conduct a series of toxicology assays to determine if terrestrial microorganisms from spacecraft or extreme environments can survive direct exposure to the biotoxic soils, and (3) mix soils from extreme environments on Earth into Mars analog soils to determine if terrestrial microorganisms can grow and replicate under Martian conditions. The Mars analog soils will be thoroughly characterized by a wide diversity of soil chemistry assays to determine the exact nature of the soluble biotoxic components following hydration. The microbial experiments will be designed to test the effects of Mars stimulants on microbial survival, growth and replication during direct challenge experiments. Toxicology experiments will be designed to mimic terrestrial microbes coming into contact with biotoxic soils with and without liquid water. Results are expected to help" ... characterize the limits of life in ... planetary environments ... " and may help constrain the search for life on Mars.

Kerney, Krystal↗

Leading edge sweep effects in generic three-dimensional sidewall compression scramjet inlets

A computational and experimental study of generic 3D sidewall compression inlets is conducted to examine the effects of fore and aft leading edge sweep on the internal shock structure. Inlets with leading edge sweeps of +30 deg and -30 deg with sidewall compression angles of 6 deg were tested in the NASA Langley Mach 4 air tunnel at a geometric contraction ratio of 1.87. The principal difference in performance was determined to be in the mass capture. Spillage was identified as having two components: a pressure induced component and a sweep induced component. It was found that while the direction of the leading edge sweep had a large influence on the spillage, the pressure effects were more important.

Cozart, Aaron B.↗

Effects of grain size and shape in modeling reflectance spectra of mineral mixtures

An 'isograin model' of reflectance from particulate material is presented. The model treats reflectance as a series of grain interactions, incorporating optical constants of each material and two parameters that model the activity of scattering and absorption in the vertical and the horizontal directions, respectively. Mixing ratios of components in mixture are treated as variables and are calculated using least-squares fit. Grain size and shape have a significant effect on the accuracy of predicting mixing ratios but can be modeled by introducing the concept of effective grain size. The model calculates spectra in good agreement with measured spectra and models reflectance within 1 percent and mixing ratios within 5 wt pct.

Hiroi, T.↗