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At least 541 records · Page 30

How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Bolstered by recent calculations of exact functional-driven errors (FEs) and density-driven errors (DEs) of semilocal density functionals in the water dimer binding energy , we investigate approximate FEs and DEs in neutral water clusters containing up to 20 monomers, charged water clusters, and alkali- and halide-water clusters. Our proxy for the exact density is r 2 SCAN 50, a 50% global hybrid of exact exchange with r 2 SCAN, which may be less correct than r 2 SCAN for the compact water monomer but importantly more correct for long-range electron transfers in the noncompact water clusters. We show that SCAN makes substantially larger FEs for neutral water clusters than r 2 SCAN, while both make essentially the same DEs. Unlike the case for barrier heights, these FEs are small in a relative sense and become large in an absolute sense only due to an increase in cluster size. SCAN@HF, short for SCAN evaluated on the Hartree–Fock (HF) density, produces a cancellation of errors that makes it chemically accurate for predicting the absolute binding energies of water clusters. Likewise, adding a long-range dispersion correction to r 2 SCAN@HF, as in the composite method HF-r 2 SCAN-DC4, makes its FE more negative than in r 2 SCAN@HF, permitting a near-perfect cancellation of FE and DE. r 2 SCAN by itself (and even more so, r 2 SCAN evaluated on the r 2 SCAN 50 density), is almost perfect for the energy differences between water hexamers, and thus probably also for liquid water away from the boiling point. Thus, the accuracy of composite methods like SCAN@HF and HF-r 2 SCAN-DC4 is not due to the HF density being closer to the exact density, but to a compensation of errors from its greater degree of localization. We also give an argument for the approximate reliability of this unconventional error cancellation for diverse molecular properties. Lastly, we confirm this unconventional error cancellation for the SCAN description of the water trimer via Kohn–Sham inversion of the CCSD(T) density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Frequency domain compensation of a DYNGEN turbofan engine model

Following Rosenbrock's ideas regarding the advantages of dominance in linear multivariable control systems, a new graphical technique is used for the design of compensators that achieve dominance. The technique is illustrated with an application to the problem of designing compensators for a linear turbofan-engine model. The resulting design is put into perspective by examining it in the light of two other multivariable frequency-domain methods. One, MacFarlane's method of characteristic loci, is used to realize a final design for stability and low interaction. The other is a direct technique based upon the algebraic expansion of the determinant of the return difference in terms of it's elements. Results from simulations carried out on the NASA DYNGEN software are included.

Schafer, R. M.↗

A neuro-collision avoidance strategy for robot manipulators

The area of collision avoidance and path planning in robotics has received much attention in the research community. Our study centers on a combination of an artificial neural network paradigm with a motion planning strategy that insures safe motion of the Articulated Two-Link Arm with Scissor Hand System relative to an object. Whenever an obstacle is encountered, the arm attempts to slide along the obstacle surface, thereby avoiding collision by means of the local tangent strategy and its artificial neural network implementation. This combination compensates the inverse kinematics of a robot manipulator. Simulation results indicate that a neuro-collision avoidance strategy can be achieved by means of a learning local tangent method.

Onema, Joel P.↗

Telerobotic control of a mobile coordinated robotic server

Results from the Master's Degree Thesis of Mr. Robert Stanley, a graduate student supervised by the principal investigator on this project is reported. The goal of this effort is to develop advanced control methods for flexible space manipulator systems. As such, a fuzzy logic controller has been developed in which model structure as well as parameter constraints are not required for compensation. A general rule base is formulated using quantized linguistic terms; it is then augmented to a traditional integral control. The resulting hybrid fuzzy controller stabilizes the structure over a broad range of uncertainties, including unknown initial conditions. An off-line tuning approach using phase portraits gives further insight into the algorithm. The approach was applied to a three-degree-of-freedom manipulator system - the prototype of the coordinated flexible manipulator system currently being designed and built at North Carolina State University.

Lee, Gordon↗

Telerobotic control of a mobile coordinated robotic server

The annual report on telerobotic control of a mobile coordinated robotic server is presented. The goal of this effort is to develop advanced control methods for flexible space manipulator systems. As such, an adaptive fuzzy logic controller was developed in which model structure as well as parameter constraints are not required for compensation. The work builds upon previous work on fuzzy logic controllers. Fuzzy logic controllers have been growing in importance in the field of automatic feedback control. Hardware controllers using fuzzy logic have become available as an alternative to the traditional PID controllers. Software has also been introduced to aid in the development of fuzzy logic rule-bases. The advantages of using fuzzy logic controllers include the ability to merge the experience and intuition of expert operators into the rule-base and that a model of the system is not required to construct the controller. A drawback of the classical fuzzy logic controller, however, is the many parameters needed to be turned off-line prior to application in the closed-loop. In this report, an adaptive fuzzy logic controller is developed requiring no system model or model structure. The rule-base is defined to approximate a state-feedback controller while a second fuzzy logic algorithm varies, on-line, parameters of the defining controller. Results indicate the approach is viable for on-line adaptive control of systems when the model is too complex or uncertain for application of other more classical control techniques.

Lee, Gordon↗

Cross-calibration of liquid and solid QCT calibration standards: corrections to the UCSF normative data

Quantitative computed tomography (QCT) has been shown to be a precise and sensitive method for evaluating spinal bone mineral density (BMD) and skeletal response to aging and therapy. Precise and accurate determination of BMD using QCT requires a calibration standard to compensate for and reduce the effects of beam-hardening artifacts and scanner drift. The first standards were based on dipotassium hydrogen phosphate (K2HPO4) solutions. Recently, several manufacturers have developed stable solid calibration standards based on calcium hydroxyapatite (CHA) in water-equivalent plastic. Due to differences in attenuating properties of the liquid and solid standards, the calibrated BMD values obtained with each system do not agree. In order to compare and interpret the results obtained on both systems, cross-calibration measurements were performed in phantoms and patients using the University of California San Francisco (UCSF) liquid standard and the Image Analysis (IA) solid standard on the UCSF GE 9800 CT scanner. From the phantom measurements, a highly linear relationship was found between the liquid- and solid-calibrated BMD values. No influence on the cross-calibration due to simulated variations in body size or vertebral fat content was seen, though a significant difference in the cross-calibration was observed between scans acquired at 80 and 140 kVp. From the patient measurements, a linear relationship between the liquid (UCSF) and solid (IA) calibrated values was derived for GE 9800 CT scanners at 80 kVp (IA = [1.15 x UCSF] - 7.32).(ABSTRACT TRUNCATED AT 250 WORDS).

NASA Program Space Physiology and Countermeasures↗

NASA Tech Briefs, October 2008

Topics covered include: Control Architecture for Robotic Agent Command and Sensing; Algorithm for Wavefront Sensing Using an Extended Scene; CO2 Sensors Based on Nanocrystalline SnO2 Doped with CuO; Improved Airborne System for Sensing Wildfires; VHF Wide-Band, Dual-Polarization Microstrip-Patch Antenna; Onboard Data Processor for Change-Detection Radar Imaging; Using LDPC Code Constraints to Aid Recovery of Symbol Timing; System for Measuring Flexing of a Large Spaceborne Structure; Integrated Formation Optical Communication and Estimation System; Making Superconducting Welds between Superconducting Wires; Method for Thermal Spraying of Coatings Using Resonant-Pulsed Combustion; Coating Reduces Ice Adhesion; Hybrid Multifoil Aerogel Thermal Insulation; SHINE Virtual Machine Model for In-flight Updates of Critical Mission Software; Mars Image Collection Mosaic Builder; Providing Internet Access to High-Resolution Mars Images; Providing Internet Access to High-Resolution Lunar Images; Expressions Module for the Satellite Orbit Analysis Program Virtual Satellite; Small-Body Extensions for the Satellite Orbit Analysis Program (SOAP); Scripting Module for the Satellite Orbit Analysis Program (SOAP); XML-Based SHINE Knowledge Base Interchange Language; Core Technical Capability Laboratory Management System; MRO SOW Daily Script; Tool for Inspecting Alignment of Twinaxial Connectors; An ATP System for Deep-Space Optical Communication; Polar Traverse Rover Instrument; Expert System Control of Plant Growth in an Enclosed Space; Detecting Phycocyanin-Pigmented Microbes in Reflected Light; DMAC and NMP as Electrolyte Additives for Li-Ion Cells; Mass Spectrometer Containing Multiple Fixed Collectors; Waveguide Harmonic Generator for the SIM; Whispering Gallery Mode Resonator with Orthogonally Reconfigurable Filter Function; Stable Calibration of Raman Lidar Water-Vapor Measurements; Bimaterial Thermal Compensators for WGM Resonators; Root Source Analysis/ValuStream[Trade Mark] - A Methodology for Identifying and Managing Risks; Ensemble: an Architecture for Mission-Operations Software; Object Recognition Using Feature-and Color-Based Methods; On-Orbit Multi-Field Wavefront Control with a Kalman Filter; and The Interplanetary Overlay Networking Protocol Accelerator.

Source record↗

Reflector Surface Error Compensation in Dual-Reflector Antennas

By probing the field on a small subreflector at a minimal number of points, the main reflector surface errors can be obtained and subsequently used to design a phase-correction subreflector that can compensate for main reflector errors. The compensating phase-error profile across the subreflector can be achieved either by a surface deformation or by the use of an array of elements such as patch antennas that can cause a phase shift between the incoming and outgoing fields. The second option is of primary interest here, but the methodology can be applied to either case. The patch array is most easily implemented on a planar surface. Therefore, the example of a flat subreflector and a parabolic main reflector (a Newtonian dual reflector system) is considered in this work. The subreflector is assumed to be a reflector array covered with patch elements. The phase variation on a subreflector can be detected by a small number of receiving patch elements (probes). By probing the phase change at these few selected positions on the subreflector, the phase error over the entire surface can be recovered and used to change the phase of all the patch elements covering the subreflector plane to compensate for main reflector errors. This is accomplished by using a version of sampling theorem on the circular aperture. The sampling is performed on the phase-error function on the circular aperture of the main reflector by a method developed using Zernike polynomials. This method is based upon and extended from a theory previously proposed and applied to reflector aperture integration. This sampling method provides for an exact retrieval of the coefficients of up to certain orders in the expansion of the phase function, from values on a specifically calculated set of points in radial and azimuthal directions in the polar coordinate system, on the circular reflector aperture. The corresponding points on the subreflector are then obtained and, by probing the fields at these points, a set of phase values is determined that is then transferred back to the main reflector aperture for recovering the phase function. Once this function is recovered, the corresponding phase function on the subreflector is calculated and used to compensate for main reflector surface errors. In going back and forth between sub and main reflectors, geometrical (ray) optics is employed, which even though it ignores edge diffraction and other effects, is shown to be accurate for phase recovery.

Jamnejad, Vahraz↗

The Role of Dimethylammonium in Bandgap Modulation for Stable Halide Perovskites

Halide perovskites with bandgaps of 1.70–1.85 eV are of interest for multijunction photovoltaics. Mixing halides on the X site of the ABX3-structured perovskite system is a common way to reach these bandgaps, but this method introduces phase segregation pathways, limiting photovoltage. Recently, a new strategy for increasing the bandgap has been introduced, where cations normally too large to fit into the lattice, but compensated by smaller cations, are substituted on the A site. The mechanism underlying the increase of the bandgap with this strategy remained an open question. Here, we show that by partial substitution of the large dimethylammonium (DMA) cation at the A site of FA x Cs 1–x PbI y Br 3–y perovskites, a bandgap increase is observed not only when DMA is compensated by smaller Cs cations but also when only DMA is added, which is accompanied by an expansion of the crystal lattice. Our experimental findings suggest that adding DMA is causing an unexpected tilt in the perovskite octahedra, increasing the bandgap. Efficient solar cells based on 1.73 eV DMA-incorporated materials are extremely stable, retaining 96% of their original efficiency over 2200 h at 85 °C in the dark and 92% of their original efficiency after operation at 60 °C for 500 h. Finally, this octahedral tilting strategy is a promising route for attaining efficient and stable wide bandgap perovskite solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Minimal complexity control law synthesis

A paradigm for control law design for modern engineering systems is proposed: Minimize control law complexity subject to the achievement of a specified accuracy in the face of a specified level of uncertainty. Correspondingly, the overall goal is to make progress towards the development of a control law design methodology which supports this paradigm. Researchers achieve this goal by developing a general theory of optimal constrained-structure dynamic output feedback compensation, where here constrained-structure means that the dynamic-structure (e.g., dynamic order, pole locations, zero locations, etc.) of the output feedback compensation is constrained in some way. By applying this theory in an innovative fashion, where here the indicated iteration occurs over the choice of the compensator dynamic-structure, the paradigm stated above can, in principle, be realized. The optimal constrained-structure dynamic output feedback problem is formulated in general terms. An elegant method for reducing optimal constrained-structure dynamic output feedback problems to optimal static output feedback problems is then developed. This reduction procedure makes use of star products, linear fractional transformations, and linear fractional decompositions, and yields as a byproduct a complete characterization of the class of optimal constrained-structure dynamic output feedback problems which can be reduced to optimal static output feedback problems. Issues such as operational/physical constraints, operating-point variations, and processor throughput/memory limitations are considered, and it is shown how anti-windup/bumpless transfer, gain-scheduling, and digital processor implementation can be facilitated by constraining the controller dynamic-structure in an appropriate fashion.

Bernstein, Dennis S.↗

Design of aberrationless aspheric unstable resonators

We present a method for designing aspheric mirrors for unstable-resonator lasers to yield an arbitrary laser mode inside the resonator. Both analytical and numerical examples are given of aberration-compensated resonators, including solid resonators whose modes on refraction through the output coupler have identical zero spherical aberration.

Lang, Robert J.↗

Signal processing for ION mobility spectrometers

Signal processing techniques for systems based upon Ion Mobility Spectrometry will be discussed in the light of 10 years of experience in the design of real-time IMS. Among the topics to be covered are compensation techniques for variations in the number density of the gas - the use of an internal standard (a reference peak) or pressure and temperature sensors. Sources of noise and methods for noise reduction will be discussed together with resolution limitations and the ability of deconvolution techniques to improve resolving power. The use of neural networks (either by themselves or as a component part of a processing system) will be reviewed.

Taylor, S.↗

HST observations of globular clusters in M 31. 1: Surface photometry of 13 objects

We present the initial results of a study of globular clusters in M 31, using the Faint Object Camera (FOC) on the Hubble Space Telescope (HST). The sample of objects consists of 13 clusters spanning a range of properties. Three independent image deconvolution techniques were used in order to compensate for the optical problems of the HST, leading to mutually fully consistent results. We present detailed tests and comparisons to determine the reliability and limits of these deconvolution methods, and conclude that high-quality surface photometry of M 31 globulars is possible with the HST data. Surface brightness profiles have been extracted, and core radii, half-light radii, and central surface brightness values have been measured for all of the clusters in the sample. Their comparison with the values from ground-based observations indicates the later to be systematically and strongly biased by the seeing effects, as it may be expected. A comparison of the structural parameters with those of the Galactic globulars shows that the structural properties of the M 31 globulars are very similar to those of their Galactic counterparts. A candidate for a post-core-collapse cluster, Bo 343 = G 105, has been already identified from these data; this is the first such detection in the M 31 globular cluster system.

Pecci, F. Fusi↗

A New Method for Interfacing Unsuited Subjects to Overhead Suspension Partial Gravity Simulators

The purpose of performing unsuited testing as part of a reduced gravity extravehicular (EVA) suited human performance research program is to define baseline performance. These results are then coupled with suited test results to evaluate how the suit system affects human performance at reduced gravity. The primary drawback to this approach is that previous studies used notably different systems to interface suited and unsuited subjects to overhead-suspension, partial-gravity simulators. A spreader bar (SB) assembly previously used for unsuited tests allowed limited pitch and roll of the subject, whereas the gimbal for suited tests allowed more pitch and roll, although the mass distribution led to large moments of inertia in the yaw axis. It is hypothesized that use of the same methods for offload of both unsuited and suited subjects is needed to make meaningful comparisons. A new gimbal (GIM) was designed with the idea that it could function with both suited and unsuited subjects. GIM was designed to minimize mass and moments of inertia and to be adjustable to co-locate the 3 axes of rotation with the subject s center of gravity. OBJECTIVE: To evaluate human performance differences between SB and GIM. METHODS: Ten unsuited subjects were offloaded to 1/6-g using both interfaces. Subjects completed tasks including overground and treadmill ambulation, picking up objects, shoveling, postural stability, range of motion testing, and recovery from the kneeling and prone positions. Metabolic, biomechanical, and/or subjective data were collected based on task. RESULTS: Initial analyses suggest that subjects completed all tasks with lower levels of compensation and a more terrestrial approach to movement when suspended via GIM. With SB, subjects were not able to fall or get into a prone position and had increased difficulty both retrieving objects off the floor and with overground ambulation, especially at gait initiation, because they were unable to bend their torso. GIM shows promise as a new method.

Norcross, Jason↗

A New Method for Interfacing Unsuited Subjects to Overhead Suspension Partial Gravity Simulators

The purpose of performing unsuited testing as part of a reduced gravity extravehicular (EVA) suited human performance research program is to define baseline performance. These results are then coupled with suited test results to evaluate how the suit system affects human performance at reduced gravity. The primary drawback to this approach is that previous studies used notably different systems to interface suited and unsuited subjects to overhead-suspension, partial-gravity simulators. A spreader bar (SB) assembly previously used for unsuited tests allowed limited pitch and roll of the subject, whereas the gimbal for suited tests allowed more pitch and roll, although the mass distribution led to large moments of inertia in the yaw axis. It is hypothesized that use of the same methods for offload of both unsuited and suited subjects is needed to make meaningful comparisons. A new gimbal (GIM) was designed with the idea that it could function with both suited and unsuited subjects. GIM was designed to minimize mass and moments of inertia and to be adjustable to co-locate the 3 axes of rotation with the subject s center of gravity. OBJECTIVE: To evaluate human performance differences between SB and GIM. METHODS: Ten unsuited subjects were off-loaded to 1/6-g using both interfaces. Subjects completed tasks including overground and treadmill ambulation, picking up objects, shoveling, postural stability, range of motion testing, and recovery from the kneeling and prone positions. Metabolic, biomechanical, and/or subjective data were collected based on task. RESULTS: Initial analyses suggest that subjects completed all tasks with lower levels of compensation and a more terrestrial approach to movement when suspended via GIM. With SB, subjects were not able to fall or get into a prone position and had increased difficulty both retrieving objects off the floor and with overground ambulation, especially at gait initiation, because they were unable to bend their torso. GIM shows promise as a new method.

Norcross, Jason R.↗

Enhanced resistance to decay of imprinted nanopatterns in thin films by bare nanoparticles compared to polymer-grafted nanoparticles

We extend a previous study on the influence of nanoparticles on the decay of nanoimprinted polymer film patterns to compare the effects of “bare” silica (SiO 2 ) nanoparticles and SiO 2 nanoparticles with grafted polymer layers having the same chemical composition as the polymer matrix. This method involves nanoimprinting substrate-supported polymer films using a pattern replicated from a digital versatile disc (DVD), and then annealing the patterned polymer nanocomposite films at elevated temperatures to follow the decay of the topographic surface pattern with time by atomic force microscopy imaging after quenching. We quantified the relaxation of the pattern height (“slumping”) and determined the relaxation time τ for this pattern decay process as a function of nanoparticle filler type and concentration to determine how nanoparticle additives influence relative film stability. Attractive interactions between the bare nanoparticles and the polymer matrix significantly enhance the thermal resilience of the nanopatterns to decay, compared to those of the particle brushes, wherein the particle core interactions are screened from the matrix via the brush layer. A novel aspect of this method is that it readily lends itself to in situ film relaxation measurements in a manufacturing context. We observe that the relaxation time of the pattern relaxation exhibits entropy–enthalpy compensation in the free energy parameters governing the pattern relaxation process as a function of temperature, irrespective of the NP system used, consistent with our previous experimental and computational studies.

36 MATERIALS SCIENCE↗

The Electron Thermal Conductivity of Pu and Zr Substituted $\mathcal{γ}$-U

Uranium alloys are attractive recycled nuclear fuels because of their high thermal conductivity (𝑘) and fissile density. Limited experimental studies of the 𝑘 of U-Pu-Zr alloys in the range of 15 to 20 wt% Pu and 6 to 15 wt% Zr indicate that increasing the content of either Zr or Pu tends to lower 𝑘. However, which element has the greater effect on 𝑘, and the associated mechanisms, remains unclear. Here, in this study, the electron thermal conductivity (𝑘 𝑒 ) of U-Pu-Zr compositions are calculated using density functional theory. The electronic structure is evaluated to understand the effects of plutonium (Pu) and zirconium (Zr) substitution on the 𝑘 𝑒 of 𝛾-U. Alloys of up to 37.5 at. % Pu and 37.5 at. % Zr are examined. Two methods are applied to calculate 𝑘 𝑒 ; we find that the accuracy of each method depends on the electronic and mass similarities between the solute and solvent atoms. Specifically, when the solute atom is similar in electronic structure and mass, the more accurate method is that which employs the electron relaxation time of 𝛾-U, while if the elements are dissimilar, a mixed method that mixes several parameters associated with JNW_S⁢3033426825100132 from each element in the alloy is best. The introduction of all alloying elements decreases 𝑘 𝑒 ; however, in binary compounds, Pu and Zr have different effects. Pu flattens the electronic bands but compensates for this deleterious effect by increasing electron density near the Fermi level. Zr flattens the electronic bands more severely without adding electron density near the Fermi level. Therefore, Zr decreases 𝑘 𝑒 more than Pu in binary compounds. In ternary compounds, the difference between Pu and Zr is minimal due to the phononic change from the large mass change of Zr substitution, even at 12.5 at. %. Thus, we predict that higher loadings of Pu, and potentially other actinides, can be added to U-Pu-Zr compositions for faster recycling of spent fuel without sacrificing 𝑘. We also note that these 𝑘 𝑒 calculation methods can be applied to non-fuel alloys that require 𝑘 𝑒 predictions, such as cladding, heat exchanger, and structural materials.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗