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At least 73 records · Page 4

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DOE OSTI2022

Tuning gold-based surface functionalization for streptavidin detection: A combined simulative and experimental study

A rationally designed gold-functionalized surface capable of capturing a target protein is presented using the biotin–streptavidin pair as a proof-of-concept. We carried out multiscale simulations to shed light on the binding mechanism of streptavidin on four differently biotinylated surfaces. Brownian Dynamics simulations were used to reveal the preferred initial orientation of streptavidin over the surfaces, whereas classical molecular dynamics was used to refine the binding poses and to investigate the fundamental forces involved in binding, and the binding kinetics. We assessed the binding events and the stability of the streptavidin attachment through a quartz crystal microbalance with dissipation monitoring (QCM-D). The sensing element comprises of biotinylated polyethylene glycol chains grafted on the sensor’s gold surface via thiol-Au chemistry. Finally, we compared the results from experiments and simulations. We found that the confined biotin moieties can specifically capture streptavidin from the liquid phase and provide guidelines on how to exploit the microscopic parameters obtained from simulations to guide the design of further biosensors with enhanced sensitivity.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1990

Improving the human factors of software with CLIPS

The use of CLIPS has transformed a conventional graduate course on the human factors of software. Previously, the class centered on lectures and discussions of a mix of ideas for improving the user-friendliness of software. By using CLIPS, the course can focus instead on teaching students to build three rule-based projects in CLIPS for improving the human factors of software. For the first project, students construct a friendly CLIPS front-end to existing software. For the second project students build a CLIPS expert system to help comply with user-interface guidelines. Alternatively, students may build an expert system to assist in detecting discrepancies between user-interfaces and guidelines. For the third project, students use CLIPS to implement a GOMS Model Methodology to assess the human performance impacts of given user-interfaces. Feedback on the projects from the students' colleagues and superiors in the workplace confirm the effectiveness of this CLIPS project-oriented approach to teaching the human factors of user-computer systems. Future refinements are described. Suggestions for those wishing to try this approach are outlined.

Nagy, Thomas J.↗

NASA NTRS2011

Extracting Zero-Gravity Surface Figure of a Mirror

The technical innovation involves refinement of the classic optical technique of averaging surface measurements made in different orientations with respect to gravity, so the effects of gravity cancel in the averaged image. Particularly for large, thin mirrors subject to substantial deformation, the further requirement is that mount forces must also cancel when averaged over measurement orientations. The zerogravity surface figure of a mirror in a hexapod mount is obtained by analyzing the summation of mount forces in the frame of the optic as surface metrology is averaged over multiple clockings. This is illustrated with measurements taken from the Space Interferometry Mission (SIM) PT-Ml mirror for both twofold and threefold clocking. The positive results of these measurements and analyses indicate that, from this perspective, a lighter mirror could be used; that is, one might place less reliance on the damping effects of the elliptic partial differential equations that describe the propagation of forces through glass. The advantage over prior art is relaxing the need for an otherwise substantial thickness of glass that might be needed to ensure accurate metrology in the absence of a detailed understanding and analysis of the mount forces. The general insights developed here are new, and provide the basic design principles on which mirror mount geometry may be chosen.

Bloemhof, Eric E.↗

NASA NTRS1987

Numerical simulation of excited jet mixing layers

A numerical simulation of unsteady flow in jet mixing layers, both with and without external excitation, has been performed by solving the time-dependent compressible Navier-Stokes equations. Computations were performed on a CRAY X-MP computer using MacCormick's explicit finite difference algorithm. Different excitation methods were investigated and were shown to be very effective in controlling the well organized periodic production, shedding and pairing of large scale vortex structures. It is found that pressure excitation was generally more effective than temperature excitation, and that grid refinement results in substantial improvement in the resolution of unsteady features. The location and orientation, in addition to the frequency, of the excitation source are shown to have a significant influence on the production and interaction of large scale vortex structures in the jet mixing layer.

Scott, J. N.↗

NASA NTRS1982

Spatial irregularities in Jupiter's upper ionosphere observed by Voyager radio occultations

Radio scintillations (at 3.6 and 13 cm) produced by scattering from ionospheric irregularities during the Voyager occultations are interpreted using a weak-scattering theory. Least squares solutions for ionospheric parameters derived from the observed fluctuation spectra yield estimates of (1) the axial ratio, (2) angular orientation of the anisotropic irregularities, (3) the power law exponent of the spatial spectrum of irregularities, and (4) the magnitude of the spatial variations in electron density. It is shown that the measured angular orientation of the anisotropic irregularities indicates magnetic field direction and may provide a basis for refining Jovian magnetic field models.

Hinson, D. P.↗

NASA NTRS1988

Browsing schematics: Query-filtered graphs with context nodes

The early results of a research project to create tools for building interfaces to intelligent systems on the NASA Space Station are reported. One such tool is the Schematic Browser which helps users engaged in engineering problem solving find and select schematics from among a large set. Users query for schematics with certain components, and the Schematic Browser presents a graph whose nodes represent the schematics with those components. The query greatly reduces the number of choices presented to the user, filtering the graph to a manageable size. Users can reformulate and refine the query serially until they locate the schematics of interest. To help users maintain orientation as they navigate a large body of data, the graph also includes nodes that are not matches but provide global and local context for the matching nodes. Context nodes include landmarks, ancestors, siblings, children and previous matches.

Ciccarelli, Eugene C.↗

NASA NTRS2003

The H-Metaphor as a Guideline for Vehicle Automation and Interaction

Good design is not free of form. It does not necessarily happen through a mere sampling of technologies packaged together, through pure analysis, or just by following procedures. Good design begins with inspiration and a vision, a mental image of the end product, which can sometimes be described with a design metaphor. A successful example from the 20th century is the desktop metaphor, which took a real desktop as an orientation for the manipulation of electronic documents on a computer. Initially defined by Xerox, then refined by Apple and others, it could be found on almost every computer by the turn of the 20th century. This paper sketches a specific metaphor for the emerging field of highly automated vehicles, their interactions with human users and with other vehicles. In the introduction, general questions on vehicle automation are raised and related to the physical control of conventional vehicles and to the automation of some late 20th century vehicles. After some words on design metaphors, the H-Metaphor is introduced. More details of the metaphor's source are described and their application to human-machine interaction, automation and management of intelligent vehicles sketched. Finally, risks and opportunities to apply the metaphor to technical applications are discussed.

Flemisch, Frank O.↗

NASA NTRS2003

Expected Improvements in VLBI Measurements of the Earth's Orientation

Measurements of the Earth s orientation since the 1970s using space geodetic techniques have provided a continually expanding and improving data set for studies of the Earth s structure and the distribution of mass and angular momentum. The accuracy of current one-day measurements is better than 100 microarcsec for the motion of the pole with respect to the celestial and terrestrial reference frames and better than 3 microsec for the rotation around the pole. VLBI uniquely provides the three Earth orientation parameters (nutation and UTI) that relate the Earth to the extragalactic celestial reference frame. The accuracy and resolution of the VLBI Earth orientation time series can be expected to improve substantially in the near future because of refinements in the realization of the celestial reference frame, improved modeling of the troposphere and non-linear station motions, larger observing networks, optimized scheduling, deployment of disk-based Mark V recorders, full use of Mark IV capabilities, and e-VLBI. More radical future technical developments will be discussed.

Ma, Chopo↗

NASA NTRS2004

MODIS Solar Calibration Simulation Assisted Refinement

A detailed optical radiometric model has been created of the MODIS instruments solar calibration process. This model takes into account the orientation and distance of the spacecraft with respect to the sun, the correlated motions of the scan mirror and the sun, all of the optical elements, the detector locations on the visible and near IR focal planes, the solar diffuser and the attenuation screen with all of its hundreds of pinholes. An efficient computational scheme, takes into account all of these factors and has produced results which reproduce the observed time dependent intensity variations on the two focal planes with considerable fidelity. This agreement between predictions and observations, has given insight to the causes of some small time dependent variations and how to incorporate them into the overall calibration scheme. The radiometric model is described and modeled and actual measurements are presented and compared.

Waluschka, Eugene↗

NASA NTRS1999

Refinement of Models for VLBI Analysis

Continual refinement of models and estimation methods is an integral part of improving VLBI measurements of Earth orientation and position along with advances in instrumentation and observing strategy. The modeling of the troposphere continues to be challenging with recent improvements in treating the mean gradient and gradient variations affecting the terrestrial reference frame scale and celestial declinations near the current limits of accuracy. Revised models of nutation and solid Earth tides are implemented in CALC 9.0 to conform to the latest IERS Conventions along with other changes to facilitate use by VLBI correlators. Using data since 1995 the celestial reference frame has been extended and improved consistent with the definition and 0.25 mas accuracy limit of the ICRF. The current definition of the VLBI terrestrial reference frame places a floor on the accuracy of station velocities at the 0.4 mm/yr level. The establishment of the IVS (International VLBI Service for Geodesy and Astrometry) in the past year will provide a forum for further improvements of VLBI data analysis.

Ma, C.↗

DOE OSTI2023

Texture measurements on quartz single crystals to validate coordinate systems for neutron time-of-flight texture analysis

In crystallographic texture analysis, ensuring that sample directions are preserved from experiment to the resulting orientation distribution is crucial to obtain physical meaning from diffraction data. This work details a procedure to ensure instrument and sample coordinates are consistent when analyzing diffraction data with a Rietveld refinement using the texture analysis software MAUD . A quartz crystal is measured on the HIPPO diffractometer at Los Alamos National Laboratory for this purpose. The methods described here can be applied to any diffraction instrument measuring orientation distributions in polycrystalline materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation

Bragg coherent X-ray diffraction imaging (BCDI) allows the 3D measurement of lattice strain along the scattering vector for specific microcrystals. If at least three linearly independent reflections are measured, the 3D variation of the full lattice strain tensor within the microcrystal can be recovered. However, this requires knowledge of the crystal orientation, which is typically attained via estimates based on crystal geometry or synchrotron microbeam Laue diffraction measurements. Presented here is an alternative method to determine the crystal orientation for BCDI measurements using electron backscatter diffraction (EBSD) to align Fe–Ni and Co–Fe alloy microcrystals on three different substrates. The orientation matrix is calculated from EBSD Euler angles and compared with the orientation determined using microbeam Laue diffraction. The average angular mismatch between the orientation matrices is less than ∼6°, which is reasonable for the search for Bragg reflections. The use of an orientation matrix derived from EBSD is demonstrated to align and measure five reflections for a single Fe–Ni microcrystal via multi-reflection BCDI. Using this data set, a refined strain field computation based on the gradient of the complex exponential of the phase is developed. This approach is shown to increase accuracy, especially in the presence of dislocations. The results demonstrate the feasibility of using EBSD to pre-align BCDI samples and the application of more efficient approaches to determine the full lattice strain tensor with greater accuracy.

42 ENGINEERING↗

DOE OSTI2020

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

The refinement of biomolecular crystallographic models relies on geometric restraints to help to address the paucity of experimental data typical in these experiments. Limitations in these restraints can degrade the quality of the resulting atomic models. Here, an integration of the full all-atom Amber molecular-dynamics force field into Phenix crystallographic refinement is presented, which enables more complete modeling of biomolecular chemistry. The advantages of the force field include a carefully derived set of torsion-angle potentials, an extensive and flexible set of atom types, Lennard–Jones treatment of nonbonded interactions and a full treatment of crystalline electrostatics. The new combined method was tested against conventional geometry restraints for over 22 000 protein structures. Structures refined with the new method show substantially improved model quality. On average, Ramachandran and rotamer scores are somewhat better, clashscores and MolProbity scores are significantly improved, and the modeling of electrostatics leads to structures that exhibit more, and more correct, hydrogen bonds than those refined using traditional geometry restraints. In general it is found that model improvements are greatest at lower resolutions, prompting plans to add the Amber target function to real-space refinement for use in electron cryo-microscopy. This work opens the door to the future development of more advanced applications such as Amber -based ensemble refinement, quantum-mechanical representation of active sites and improved geometric restraints for simulated annealing.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Energy Release Rate Approximation for Small Surface Cracks in Three-Dimensional Domains Using the Topological Derivative

The topological derivative describes the variation of a response functional with respect to infinitesimal changes in topology, such as the introduction of an infinitesimal crack or hole. In this three-dimensional fracture mechanics work, we propose an approximation of the energy release rate field associated with a small surface crack of any boundary location, direction, and orientation combination using the topological derivative. Furthermore, this work builds on the work of Silva et al. (“Energy Release Rate Approximation for Small Surface-Breaking Cracks Using the Topological Derivative,” J. Mech. Phys. Solids 59(5), pp. 925–939), in which the authors proposed an approximation of the energy release rate field which was limited to two-dimensional domains. The proposed method is computationally advantageous because it only requires a single analysis. By contrast, current boundary element and finite element-based methods require an analysis for each crack length-location-direction-orientation combination. Furthermore, the proposed method is evaluated on the non-cracked domain, obviating the need for refined meshes in the crack tip region.

42 ENGINEERING↗

NASA NTRS2014

The Gravity Field, Orientation, and Ephemeris of Mercury from MESSENGER Observations After Three Years in Orbit

We have analyzed three years of radio tracking data from the MESSENGER spacecraft in orbit around Mercury and determined the gravity field, planetary orientation, and ephemeris of the innermost planet. With improvements in spatial coverage, force modeling, and data weighting, we refined an earlier global gravity field both in quality and resolution, and we present here a spherical harmonic solution to degree and order 50. In this field, termed HgM005, uncertainties in low-degree coefficients are reduced by an order of magnitude relative to the earlier global field, and we obtained a preliminary value of the tidal Love number k(sub 2) of 0.451+/-0.014. We also estimated Mercury's pole position, and we obtained an obliquity value of 2.06 +/- 0.16 arcmin, in good agreement with analysis of Earth-based radar observations. From our updated rotation period (58.646146 +/- 0.000011 days) and Mercury ephemeris, we verified experimentally the planet's 3: 2 spin-orbit resonance to greater accuracy than previously possible. We present a detailed analysis of the HgM005 covariance matrix, and we describe some near-circular frozen orbits around Mercury that could be advantageous for future exploration.

MESSENGER↗

NASA NTRS2009

Proceedings of the First NASA Formal Methods Symposium

Topics covered include: Model Checking - My 27-Year Quest to Overcome the State Explosion Problem; Applying Formal Methods to NASA Projects: Transition from Research to Practice; TLA+: Whence, Wherefore, and Whither; Formal Methods Applications in Air Transportation; Theorem Proving in Intel Hardware Design; Building a Formal Model of a Human-Interactive System: Insights into the Integration of Formal Methods and Human Factors Engineering; Model Checking for Autonomic Systems Specified with ASSL; A Game-Theoretic Approach to Branching Time Abstract-Check-Refine Process; Software Model Checking Without Source Code; Generalized Abstract Symbolic Summaries; A Comparative Study of Randomized Constraint Solvers for Random-Symbolic Testing; Component-Oriented Behavior Extraction for Autonomic System Design; Automated Verification of Design Patterns with LePUS3; A Module Language for Typing by Contracts; From Goal-Oriented Requirements to Event-B Specifications; Introduction of Virtualization Technology to Multi-Process Model Checking; Comparing Techniques for Certified Static Analysis; Towards a Framework for Generating Tests to Satisfy Complex Code Coverage in Java Pathfinder; jFuzz: A Concolic Whitebox Fuzzer for Java; Machine-Checkable Timed CSP; Stochastic Formal Correctness of Numerical Algorithms; Deductive Verification of Cryptographic Software; Coloured Petri Net Refinement Specification and Correctness Proof with Coq; Modeling Guidelines for Code Generation in the Railway Signaling Context; Tactical Synthesis Of Efficient Global Search Algorithms; Towards Co-Engineering Communicating Autonomous Cyber-Physical Systems; and Formal Methods for Automated Diagnosis of Autosub 6000.

Denney, Ewen↗

NASA NTRS1982

Radar properties of Europa, Ganymede, and Callisto

The radar properties of Europa, Ganymede, and Callisto are summarized and present understanding of these properties is documented. The radar techniques are described, observational results reviewed, and salient aspects of the radar data set discussed. Theoretical interpretation of the satellites' anomalous radar properties is addressed, including aspects such as external scattering and double reflection from hemispherical craters, the random-facet model, total internal reflection, multiple total internal reflection, the high radar geometric albedos, the tenous upper layer, the two-component regolith, and compositional effects. It is concluded that multiple total internal reflection from randomly oriented subsurface facets can explain the anomalous circular polarization inversion in the radar echoes from the three satellites. Several refinements of the Goldstein-Green (1980) scattering model are suggested.

Ostro, S. J.↗

NASA NTRS1978

Investigations of Mars dynamics and geodesy via the Viking spacecraft

Results are reported for analyses of Doppler, ranging, and tracking data from the Viking landers and orbiters of relevance to the dynamics and geodesy of Mars. Highly improved numerical results are given for the orientation of the spin axis of Mars, the planet's sidereal rotation rate, and the earth-Mars ephemeris. A refined definition of the global gravitational field of Mars is discussed, a local gravitational survey based on Viking Orbiter 2 tracking data is described, and a mass anomaly near Olympus Mons is noted. Radius data are examined which suggest an asymmetry in the figure of Mars characterized by generally higher topography in the southern than in the northern hemisphere. The mass of Phobos is determined on the basis of Orbiter 1 orbital perturbations, and the mean density of this Martian satellite is found to be approximately 2.0 g/cu cm, which is suggestive of primitive carbonaceous chondrites and, if true, implies that Phobos was formed in the asteroid belt.

Michael, W. H., Jr.↗