Unoccupied natural orbitals of two-electron wave-functions.
Functions complementing set of occupied natural orbitals on two-electron wave functions
Nazaroff, G. V.↗
SEARCH · Engineering Papers
Results for “two’s complement”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Three rate-determining protein roles in photosynthetic O 2 -evolution addressed by time-resolved experiments on genetically modified photosystems
Light-driven water splitting by plants, algae and cyanobacteria is pivotal for global bioenergetics and biomass formation. A manganese cluster bound to the photosystem II proteins catalyzes the complex reaction at high rate, but the rate-determining factors are insufficiently understood. Here we trace the oxygen-evolution transition by time-resolved polarography and infrared spectroscopy for cyanobacterial photosystems genetically modified at two strategic sites, complemented by computational chemistry. Our results highlight three rate-determining roles of the protein environment of the metal cluster: acceleration of proton-coupled electron transfer, acceleration of substrate-water insertion after O 2 -formation, and balancing of rate-determining enthalpic and entropic contributions. Whereas in general the substrate-water insertion step may be unresolvable in time-resolved experiments, here it likely becomes traceable because of deceleration by genetic modification. Our results may stimulate new time-resolved experiments on substrate-water insertion in photosynthesis, clarification of enthalpy-entropy compensation in enzyme catalysis, and knowledge-guided development of inorganic catalyst materials.
Bioenergetics↗
Detection of the large-scale tidal field with galaxy multiplet alignment in the DESI Y1 spectroscopic survey
We explore correlations between the orientations of small galaxy groups, or ‘multiplets’, and the large-scale gravitational tidal field. Using data from the Dark Energy Spectroscopic Instrument (DESI) Y1 survey, we detect the intrinsic alignment (IA) of multiplets to the galaxy-traced matter field out to separations of $100\,h^{-1}$ Mpc. Unlike traditional IA measurements of individual galaxies, this estimator is not limited by imaging of galaxy shapes and allows for direct IA detection beyond redshift $z=1$. Multiplet alignment is a form of higher order clustering, for which the scale-dependence traces the underlying tidal field and amplitude is a result of small-scale ($\lt 1h^{-1}$ Mpc) dynamics. Within samples of bright galaxies, luminous red galaxies (LRG) and emission-line galaxies, we find similar scale-dependence regardless of intrinsic luminosity or colour. This is promising for measuring tidal alignment in galaxy samples that typically display no IA. DESI’s LRG mock galaxy catalogues created from the A BACUS S UMMIT N -body simulations produce a similar alignment signal, though with a 33 per cent lower amplitude at all scales. An analytic model using a non-linear power spectrum (NLA) only matches the signal down to 20 $h^{-1}$ Mpc. Our detection demonstrates that galaxy clustering in the non-linear regime of structure formation preserves an interpretable memory of the large-scale tidal field. Multiplet alignment complements traditional two-point measurements by retaining directional information imprinted by tidal forces, and contains additional line-of-sight information compared to weak lensing. This is a more effective estimator than the alignment of individual galaxies in dense, blue, or faint galaxy samples.
79 ASTRONOMY AND ASTROPHYSICS↗
Numerical simulations of liquid jetting with solid inclusions
The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Measuring Computer-Operator Workload
Subjective and objective measurements found to correlate and complement each other. Two ways of measuring workload of operator in large interactive computer system have shown meaningful and easy to use. One method based on operators' ratings of stress after subtasks in continuous task. Other method based on workload ratio, W, ratio of time required for operator to do subtask to time allowed for it. Both sensitive to workload level and individual subtasks in continuing interactive computer task. Pinpoints subtasks that press operator and use up too much available time, perhaps leading to operator errors and even failure of system. Gives clear indication when operator approaches allowed time and shows when risk of trouble becomes high.
Hird, E. E.↗
ERBE data and its validation
The Earth Radiation Budget Experiment (ERBE) is to be a three-satellite complement, of which two satellites were in orbit as of October 1984. Each satellite carries scanners for earth radiance sensing and one nonscanner for solar constant sensing. Of the four channels for earth scanning, two are dedicated to limb-to-limb observations and two view a swath 1000 km wide. Comparisons are made among the channel readings, thus far producing agreement to within 1 percent. Inversion techniques which are being applied to data gathered by the sensors are checked against equivalent procedures and results with the Nimbus-7 and GOES satellites.
Barkstrom, B. R.↗
Magneto-inductive skin sensor for robot collision avoidance: A new development
Safety is a primary concern for robots operating in space. The tri-mode sensor addresses that concern by employing a collision avoidance/management skin around the robot arms. This rf-based skin sensor is at present a dual mode (proximity and tactile). The third mode, pyroelectric, will complement the other two. The proximity mode permits the robot to sense an intruding object, to range the object, and to detect the edges of the object. The tactile mode permits the robot to sense when it has contacted an object, where on the arm it has made contact, and provides a three-dimensional image of the shape of the contact impression. The pyroelectric mode will be added to permit the robot arm to detect the proximity of a hot object and to add sensing redundancy to the two other modes. The rf-modes of the sensing skin are presented. These modes employ a highly efficient magnetic material (amorphous metal) in a sensing technique. This results in a flexible sensor array which uses a primarily inductive configuration to permit both capacitive and magnetoinductive sensing of object; thus optimizing performance in both proximity and tactile modes with the same sensing skin. The fundamental operating principles, design particulars, and theoretical models are provided to aid in the description and understanding of this sensor. Test results are also given.
Chauhan, D. S.↗
Goodard Space Flight Center/Wallops Flight Facility airborne geoscience support capability
Goddard Space Flight Center's Wallops Facility (GSFC/WFF), operates six aircraft which are used as airborne geoscience platforms. The aircraft complement consists of two UH-1B helicopters, one twin engine Skyvan, one twin jet T-39, and two four engine turboprop aircraft (P-3 and Electra) offering the research community a wide range of payload, altitude, speed, and range capabilities. WFF's support to a principal investigator include mission planning of all supporting elements, installation of equipment on the aircraft, fabrication of brackets, and adapters as required to adapt payloads to the aircraft, and planning of mission profiles to meet science objectives. The flight regime includes local, regional, and global missions. The WFF aircraft serve scientists at GSFC, other NASA centers, other government agencies, and universities. The WFF mode of operation features the walk on method of conducting research projects. The principal investigator requests aircraft support by letter to WFF and after approval is granted, works with the assigned mission manager to plan all phases of project support. The instrumentation is installed in WFF electronics racks, mounted on the aircraft, the missions are flown, and the equipment is removed when the scientific objectives are met. The principal investigator reimburses WFF for each flight hours, any overtime and travel expenses generated by the project, and for other mission-related expenses such as aircraft support services required at deployment bases.
Navarro, Roger L.↗
Global Temperature and Salinity Pilot Project
Data exchange and data management programs have been evolving over many years. Within the international community there are two main programs to support the exchange, management and processing of real time and delayed mode data. The Intergovernmental Oceanographic Commission (IOC) operate the International Oceanographic Data and Information Exchange (IODE) program which coordinates the exchange of delayed mode data between national oceanographic data centers, World Data Centers and the user community. The Integrated Global Ocean Services System is a joint IOC/World Meteorological Organization (WMO) program for the exchange and management of real-time data. These two programs are complemented by mechanisms that have been established within scientific programs to exchange and manage project data sets. In particular TOGA and WOCE have identified a data management requirement and established the appropriate infrastructure to achieve this. Where GTSPP fits into this existing framework is discussed.
Searle, Ben↗
Compositional Analysis of Martian Soil: Synergism of APEX and MECA Experiments on MPS 2001
The APEX (ATHENA Precursor Experiment) payload for the Mars 2001 mission will analyze soil and dust with a multispectral panoramic imager and an emission spectrometer on a mast on the lander, a Moessbauer spectrometer on the lander robotic arm (RA), and APXS measurements on the Marie Curie rover. These analytical methods will provide data on elemental abundances and mineralogy. The MECA payload on the lander will apply microscopy, AFM, wet chemistry, adhesive substrates, and electrometry to determine the shape and size of particles in the soil and dust, the presence of toxic substances, and electrostatic, magnetic, and hardness qualities of particles. The two experiments will complement one another through several interactions: (1) The panoramic imager provides the geological setting in which both APEX and MECA samples are acquired, (2) The RA provides samples to MECA from the surface and subsurface and will permit APEX analytical tools access to materials below the inunediate surface, (3) Comparisons can be made between elemental analyses of the Moessbauer, IR, APXS on APEX and the wet chemistry of MECA which will define trace elements (ionic species in solution) and soil redox potential and conductivity. (4) APEX bulk compositional measurements will place MECA trace measurements in context, and similarly, MECA microscopy will provide particle size data that may correlate with compositional differences determined by the APEX instruments. Additionally, lithic fragments viewed by the NMCA microscope station should correlate with mineral/rock species inferred by APEX data, (5) If APEX instruments detect quartz for example, the scratch plates of the N4ECA microscope stage will define if a mineral of this hardness is registered during abrasion tests. This is by no means an exhaustive list of potential interactions, but it is clear that both the sheer number of analytical techniques and their complementarity should provide an analytically powerful capability for both planetary and BEDS communities.
Arvidson, R.↗
Compositional Analysis of Martian Soil: Synergism of APEX and MECA Experiments on MPS 2001
The APEX (ATHENA Precursor Experiment) payload for the Mars 2001 mission will analyze soil and dust with a multispectral panoramic imager and an emission spectrometer on a mast on the lander, a Moessbauer spectrometer on the lander robotic arm (RA), and APXS measurements on the Marie Curie rover. These analytical methods will provide data on elemental abundances and mineralogy. The MECA payload on the lander will apply microscopy, AFM, wet chemistry, adhesive substrates, and electrometry to determine the shape and size of particles in the soil and dust, the presence of toxic substances, and electrostatic, magnetic, and hardness qualities of particles. The two experiments will complement one another through several interactions: (1) The panoramic imager provides the geological setting in which both APEX and MECA samples are acquired, (2) The RA provides samples to MECA from the surface and subsurface and will permit APEX analytical tools access to materials below the immediate surface, (3) Comparisons can be made between elemental analyses of the Moessbauer, IR, APXS on APEX and the wet chemistry of MECA which will define trace elements (ionic species in solution) and soil redox potential and conductivity. (4) APEX bulk compositional measurements will place MECA trace measurements in context, and similarly, MECA microscopy will provide particle size data that may correlate with compositional differences determined by the APEX instruments. Additionally, lithic fragments viewed by the MECA microscope station should correlate with mineral/rock species inferred by APEX data, (5) If APEX instruments detect quartz for example, the scratch plates of the MECA microscope stage will define if a mineral of this hardness is registered during abrasion tests. This is by no means an exhaustive list of potential interactions, but it is clear that both the sheer number of analytical techniques and their complementarity should provide an analytically powerful capability for both planetary and HEDS communities.
Arvidson, R.↗
An Ultrasonic Study on Anelasticity in Metals
A new ultrasonic approach for monitoring the anelastic behavior of metals and alloys was presented. The approach poses some problems related to separating the temperature dependence of the anelastic phenomena from the natural wave velocity s susceptibility to temperature changes. However, these effects can be distinguished and separated without much difficulty. Due to its high sensitivity to microstructural changes, the new technique will be quite valuable when used in conjunction with strain gauges for studying anelastic behavior. The two techniques should complement each other quite well. In the future, tests using both the P2L2 and strain gauges to more thoroughly monitor the samples will be conducted. Further work will be done to fully characterize the temperature sensitivity of the velocity and provide a more solid foundation for separating its effects.
Namkug, M.↗
Assessment of Microphysical Models in the National Combustion Code (NCC) for Aircraft Particulate Emissions: Particle Loss in Sampling Lines
This paper at first describes the fluid network approach recently implemented into the National Combustion Code (NCC) for the simulation of transport of aerosols (volatile particles and soot) in the particulate sampling systems. This network-based approach complements the other two approaches already in the NCC, namely, the lower-order temporal approach and the CFD-based approach. The accuracy and the computational costs of these three approaches are then investigated in terms of their application to the prediction of particle losses through sample transmission and distribution lines. Their predictive capabilities are assessed by comparing the computed results with the experimental data. The present work will help establish standard methodologies for measuring the size and concentration of particles in high-temperature, high-velocity jet engine exhaust. Furthermore, the present work also represents the first step of a long term effort of validating physics-based tools for the prediction of aircraft particulate emissions.
Wey, Thomas↗
The DESI DR1 Peculiar Velocity Survey: Mock Catalog
We describe the production of the official set of mock catalogs for the Dark Energy Spectroscopic Instrument Peculiar Velocity Survey (DESI-PV) Data Release 1 (DR1). Our mock catalogs reproduce the Bright Galaxy Survey number density and clustering at low redshift $(z<0.1)$ and the DESI PV samples of Fundamental plane and Tully-Fisher distances, from which we derive peculiar velocities. We carefully match mock and data properties and we mimic measurements of distance indicators and peculiar velocities, which follow the same statistical properties as real data. Mock samples of type-Ia supernovae also complement the other two distance indicators. Our 675 available mock realizations were used consistently by our three different methodologies described in our companion papers that measure the growth rate of structure $fσ_8$ with DESI PV DR1. Those mocks allow us to perform precise tests of clustering models and uncertainty estimation to an unprecedented level of accuracy, and compute correlations between methodologies. The consensus value for the DESI DR1 PV growth rate measurement is $fσ_8 = 0.450 \pm 0.055$. This sample of mock catalogs represents the largest and most realistic set for cosmological measurements with peculiar velocities to date.
Bautista, J. [Marseille, CPPM]↗
New perspectives for solar observations
The merits and demerits of an approach to the Sun (more closely than about one AU) are examined. High resolution imaging (approximately 0.1 arc sec) to be obtained with the shuttle-borne solar optical telescope, will permit conclusive observations relating to the structure of the quiet solar atmosphere, sunspots, spicules, oscillations, and many other problems of solar astrophysics. Beyond this limit important unresolved structure will exist, especially in optically thin regions or in regions with strong magnetic fields. Ambiguity will remain in solar imagery because a single line of sight cannot suffice completely to untangle the vertical dimension from the two horizontal dimensions. A solar probe with a complement of solar telescopes would provide two lines of sight for solar viewing and increase knowledge of the three dimensional structure of the solar atmosphere.
Hudson, H. S.↗
Field lines and magnetic surfaces in a two-component slab/2D model of interplanetary magnetic fluctuations
A two-component model for the spectrum of interplanetary magnetic fluctuations was proposed on the basis of ISEE observations, and has found an intriguing level of application in other solar wind studies. The model fluctuations consist of a fraction of 'slab' fluctuations, varying only in the direction parallel to the locally uniform mean magnetic field B(0) and a complement of 2D (two-dimensional) fluctuations that vary in the directions transverse to B(0). We have developed an spectral method computational algorithm for computing the magnetic flux surfaces (flux tubes) associated with the composite model, based upon a precise analogy with equations for ideal transport of a passive scalar in planar two dimensional geometry. Visualization of various composite models will be presented, including the 80 percent 2D/ 20 percent slab model with delta B/B(0) approximately equals 1 and a minus 5/3 spectral law, that is thought to approximately represent a snapshot of solar wind turbulence. Characteristically, the visualizations show that flux tubes, even when defined as regular on some plane, shred and disperse rapidly as they are viewed along the parallel direction. This diffusive process, which generalizes the standard picture of field line random walk, will be discussed in detail. Evidently, the traditional picture that flux tubes randomize like strands of spaghetti with a uniform tangle along the axial direction is in need of modification.
Matthaeus, W. H.↗
Observation of Upper and Middle Tropospheric Clouds
The goal of this research has been to identify and describe the properties of climatically important cloud systems critically important to understanding their effects upon satellite remote sensing and the global climate. These goals have been pursued along several different but complementary lines of investigation: the design, construction, testing and application of instrumentation; the collection of data sets during Intensive Field Observation periods; the reduction and analysis of data collected during IFO's; and completion of research projects specifically designed to address important and timely research objectives. In the first year covered by this research proposal, three papers were authored in the refereed literature which reported completed analyses of FIRE 1 IFO studies initiated under the previous NASA funding of this topic area. microphysical and radiative properties of marine stratocumulus cloud systems deduced from tethered balloon observations were reported from the San Nicolas Island site of the first FIRE marine stratocumulus experiment. Likewise, in situ observations of radiation and dynamic properties of a cirrus cloud layer were reported from first FIRE cirrus IFO based from Madison, Wisconsin. In addition, application techniques were under development for monitoring cirrus cloud systems using a 403 MHz Doppler wind profiler system adapted with a RASS (Radio Acoustic Sounding System) and an infrared interferometer system; these instrument systems were used in subsequent deployments for the FIRE 2 Parsons, Kansas and FIRE 2 Porto Santo, ASTEX expeditions. In November 1991 and in June 1992, these two systems along with a complete complement of surface radiation and meteorology measurements were deployed to the two sites noted above as anchor points for the respective IFO'S. Subsequent research activity concentrated on the interpretation and integration of the IFO analyses in the context of the radiative properties of cloud systems and our ability to remotely observe radiative, thermodynamic and dynamic properties of these cloud systems.
Cox, Stephen K.↗
An Experimental and Theoretical Study of the Valence Shell Electronic Structure of Nitromethane
Vibrationally resolved CH 3 NO 2 and CD 3 NO 2 photoelectron spectra and angular distribution parameters, β, have been measured in the photon energy range 20–80 eV. This allows a comprehensive investigation of conflicting literature interpretations of the two outermost photoelectron bands, complemented by high-level calculations characterizing the three O lone-pair-based orbital ionizations expected in this region. Franck–Condon simulations allow the regular vibrational progressions observed at the beginning of the first and second bands to be assigned as predominantly modes v 5 and v 6 of the D 0 and D 2 cation states, respectively. Irregular structuring observed midband in both bands is attributed to avoided crossings between the adiabatic D 0 /D 1 and D 1 /D 2 states as identified in potential surface cuts taken along the v 5 and v 6 normal mode coordinates. The associated D 0 /D 1 and D 1 /D 2 conical intersections were located and characterized, allowing possible vibronic coupling and its impact on the photoelectron spectra of the D 0 , D 1 , and D 2 states to be discussed. This helps rationalize the apparently missing D 1 ionization in this region, although some contribution by this state may be identifiable in the β-parameter spectra. Theoretical analysis of the complete valence region spectrum identifies the early breakdown of the independent electron model beyond these first two bands.
Powis, Ivan [University of Nottingham (United King↗