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NASA NTRS1994

The Fraternal Twins of Quartet O4(+)

Eleven stationary geometries of quartet O4(+) have been studied by ab initio methods. The geometries were optimized at the Complete Active Space Self-Consistent Field (CASSCF) level of theory and the energies were calculated by the multiconfigurational second order pertubation method (CASPT2), using Double-Zeta Plus polarization (DZP), Triple-Zeta Plus Double Polarization (TZ2P), average Atomic Natural Orbital (ANO) (5s4p2d) and average ANO (6s5p3d2f) basis sets. The rectangular and trans-planar structures are found to be the most stable, with an energy barrier to conversion between the two at the threshold of dissociation. Both have a delocalized hole and are stable relative to separated 02 and 02(+)by 11.0 and 11.5 kcal/mol for the rectangular and the 2 trans-planar structure, respectively, compared with the experimentally deduced energy in the range of 9.2 to 10.8 kcal/mol. The adiabatic ionization potentials of 04 and 02 are computed to be 11.67 and 12.21 eV, while experimental values are 11.66 and 12.07 eV, respectively. The vibrational frequencies have been computed for all degrees of freedom at the CASSCF level of theory. Symmetry breaking is found to be a particular problem in the computation of the antisymmetric stretch frequency for the delocalized structures at the CASSCF level of theory. Attempts to rectify these problems using the restricted active space self-consistent field (RASSCF) method leads to additional difficulties, but further analysis yields insight into the symmetry breaking and problems with earlier calculations. Finally, a nonorthogonal configuration interaction (CI) calculation based on the interaction of localized CASSCF wave functions using the Complete Active Space State Interation (CASSI) method leads to a balanced treatment of the antisymmetric stretch which is free from symmetry breaking. The study explains the four most prominent absorption frequencies observed in the partially unassigned IR spectrum of O4(+) isolated in solid neon as the antisymmetric OO stretch, and the combination band of the symmetric and antisymmetric 00 stretch of both the rectangular and trans-planar structures.

Lindh, Roland↗
NASA NTRS1996

An Investigation of Current and Future Data Systems in Numerical Meteorology

The Advanced Microwave Sounding Unit (AMSU) and the Microwave Humidity Sounder (MHS) constitute the advanced microwave sounding system to be flown on the EOS-PM platform. Similar instruments (the AMSU-A corresponding to the AMSU and the AMSU-B corresponding to the MHS) are scheduled to become operational on the NOAA polar orbiting satellites beginning with NOAA-K. The unique characteristics of the AMSU-MHS instruments, as compared to the capabilities of their infrared and microwave predecessors, introduce new opportunities, and challenges, for operational retrievals of atmospheric structure. Not only will these new data improve present capabilities for the retrieval of atmospheric profiles of temperature and moisture, but they will provide the only opportunity for successfully retrieving atmospheric temperature and humidity profiles in the presence of modest amounts of cloud and precipitation. A complementary opportunity is presented by the potential of the AMSU-MHS to obtain information about the structure of clouds and precipitation. The data sets obtained will contribute to the current knowledge of global water and energy budgets, and provide critical information on the horizontal and vertical distribution of tropospheric water vapor, the spatial and temporal distribution of rain, and the relationship of cloud formation and dissipation to atmospheric dynamics and thermodynamics.

Diak, George R.↗
NASA NTRS1995

Characterization of the Minimum Energy Paths for the Ring Closure Reactions of C4H3 with Acetylene

The ring closure reaction of C4H3 with acetylene to give phenyl radical is one proposed mechanism for the formation of the first aromatic ring in hydrocarbon combustion. There are two low-lying isomers of C4H3; 1-dehydro-buta-l-ene-3-yne (n-C4H3) and 2-dehydro-buta-l-ene-3-yne (iso-C4H3). It has been proposed that only n-C4H3 reacts with acetylene to give phenyl radical, and since iso-C4H3 is more stable than n-C4H3, formation of phenyl radical by this mechanism is unlikely. We report restricted Hartree-Fock (RHF) plus singles and doubles configuration interaction calculations with a Davidson's correction (RHF+1+2+Q) using the Dunning correlation consistent polarized valence double zeta basis set (cc-pVDZ) for stationary point structures along the reaction pathway for the reactions of n-C4H3 and iso-C4H3 with acetylene. n-C4H3 plus acetylene (9.4) has a small entrance channel barrier (17.7) (all energetics in parentheses are in kcal/mol with respect to iso-C4H3 plus acetylene) and the subsequent closure steps leading to phenyl radical (-91.9) are downhill with respect to the entrance channel barrier. Iso-C4H3 Plus acetylene also has an entrance channel barrier (14.9) and there is a downhill pathway to 1-dehydro-fulvene (-55.0). 1-dehydro-fulvene can rearrange to 6-dehydro-fulvene (-60.3) by a 1,3-hydrogen shift over a barrier (4.0), which is still below the entrance channel barrier, from which rearrangement to phenyl radical can occur by a downhill pathway. Thus, both n-C4H3 and iso-C4H3 can react with acetylene to give phenyl radical with small barriers.

Walch, Stephen P.↗
NASA NTRS1994

Using Induction to Refine Information Retrieval Strategies

Conceptual information retrieval systems use structured document indices, domain knowledge and a set of heuristic retrieval strategies to match user queries with a set of indices describing the document's content. Such retrieval strategies increase the set of relevant documents retrieved (increase recall), but at the expense of returning additional irrelevant documents (decrease precision). Usually in conceptual information retrieval systems this tradeoff is managed by hand and with difficulty. This paper discusses ways of managing this tradeoff by the application of standard induction algorithms to refine the retrieval strategies in an engineering design domain. We gathered examples of query/retrieval pairs during the system's operation using feedback from a user on the retrieved information. We then fed these examples to the induction algorithm and generated decision trees that refine the existing set of retrieval strategies. We found that (1) induction improved the precision on a set of queries generated by another user, without a significant loss in recall, and (2) in an interactive mode, the decision trees pointed out flaws in the retrieval and indexing knowledge and suggested ways to refine the retrieval strategies.

Baudin, Catherine↗
NASA NTRS1997

Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set expansion, it is comparable in accuracy to the MP2 method (better than Hartree Fock, but less accurate than more extensive electron correlation methods such as MP4 or CCSD). However, for systems with large numbers of basis functions it more efficient than any other methods that include electron correlation effects. In this presentation we show the results of DFT calculations for the reaction of benzyne with naphthalene, C60, and nanotube models. We compare energies for [2+2] and [2+4] cycloaddition products. The preferred products for the naphthalene and C60 reactions have been determined by experiment and, thus, these cases serve as a validation of our quantum chemical approach. We also compare the DFT and Brenner potential results. Finally we can predict the likelihood of reaction between benzyne and nanotubes.

Jaffe, Richard↗
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 NTRS1991

Design and Analysis Tools for Concurrent Blackboard Systems

A blackboard system consists of a set of knowledge sources, a blackboard data structure, and a control strategy used to activate the knowledge sources. The blackboard model of problem solving is best described by Dr. H. Penny Nii of the Stanford University AI Laboratory: "A Blackboard System can be viewed as a collection of intelligent agents who are gathered around a blackboard, looking at pieces of information written on it, thinking about the current state of the solution, and writing their conclusions on the blackboard as they generate them. " The blackboard is a centralized global data structure, often partitioned in a hierarchical manner, used to represent the problem domain. The blackboard is also used to allow inter-knowledge source communication and acts as a shared memory visible to all of the knowledge sources. A knowledge source is a highly specialized, highly independent process that takes inputs from the blackboard data structure, performs a computation, and places the results of the computation in the blackboard data structure. This design allows for an opportunistic control strategy. The opportunistic problem-solving technique allows a knowledge source to contribute towards the solution of the current problem without knowing which of the other knowledge sources will use the information. The use of opportunistic problem-solving allows the data transfers on the blackboard to determine which processes are active at a given time. Designing and developing blackboard systems is a difficult process. The designer is trying to balance several conflicting goals and achieve a high degree of concurrent knowledge source execution while maintaining both knowledge and semantic consistency on the blackboard. Blackboard systems have not attained their apparent potential because there are no established tools or methods to guide in their construction or analyze their performance.

McManus, John W.↗
NASA NTRS2005

Discrete element simulations of gravitational volcanic deformation: Deformation structures and geometries - 1

We have carried out two-dimensional particle dynamics simulations of granular piles subject to frictional Coulomb failure criteria to gain a first-order understanding of different modes of gravitational deformation within volcanoes. Under uniform basal and internal strength conditions, granular piles grow self-similarly, developing distinctive stratigraphies, morphologies, and structures. Piles constructed upon cohesive substrates exhibit particle avalanching, forming outward dipping strata and angle of repose slopes. Systematic decreases in basal strength lead to progressively deeper and steeper internal detachment faults and slip along a basal decollement; landslide forms grade from shallow slumps to deep-seated landslide and, finally, to axial subsidence and outward flank displacements, or volcanic spreading. Surface slopes decrease and develop concave up morphologies with decreasing decollement strength; depositional layers tilt progressively inward. Spatial variations in basal strength cause lateral transitions in pile structure, stratigraphy, and morphology. This approximation of volcanoes as Coulomb granular piles reproduces the richness of deformational structures and surface morphologies in many volcanic settings. The gentle slopes of Hawaiian volcanoes and Olympus Mons on Mars suggest weak basal decollements that enable volcanic spreading. High-angle normal faults, favored above weak decollements, are interpreted in both settings and may explain catastrophic sector collapse in Hawaii and broad aureole deposits surrounding Olympus Mons. In contrast, steeper slopes and shallow detachment faults predominate in the Canary Islands, thought to lack a weak decollement, favoring smaller, more frequent slope failures than predicted for Hawaii. The numerical results provide a useful predictive tool for interpreting dynamic behavior and associated geologic hazards of active volcanoes.

Morgan, Julia K.↗
NASA NTRS2007

Image and information management system

A system and methods through which pictorial views of an object's configuration, arranged in a hierarchical fashion, are navigated by a person to establish a visual context within the configuration. The visual context is automatically translated by the system into a set of search parameters driving retrieval of structured data and content (images, documents, multimedia, etc.) associated with the specific context. The system places hot spots, or actionable regions, on various portions of the pictorials representing the object. When a user interacts with an actionable region, a more detailed pictorial from the hierarchy is presented representing that portion of the object, along with real-time feedback in the form of a popup pane containing information about that region, and counts-by-type reflecting the number of items that are available within the system associated with the specific context and search filters established at that point in time.

Robertson, Tina L.↗
NASA NTRS2009

Quantifying Parameter Sensitivity, Interaction and Transferability in Hydrologically Enhanced Versions of Noah-LSM over Transition Zones

We use sensitivity analysis to identify the parameters that are most responsible for shaping land surface model (LSM) simulations and to understand the complex interactions in three versions of the Noah LSM: the standard version (STD), a version enhanced with a simple groundwater module (GW), and version augmented by a dynamic phenology module (DV). We use warm season, high-frequency, near-surface states and turbulent fluxes collected over nine sites in the US Southern Great Plains. We quantify changes in the pattern of sensitive parameters, the amount and nature of the interaction between parameters, and the covariance structure of the distribution of behavioral parameter sets. Using Sobol s total and first-order sensitivity indexes, we show that very few parameters directly control the variance of the model output. Significant parameter interaction occurs so that not only the optimal parameter values differ between models, but the relationships between parameters change. GW decreases parameter interaction and appears to improve model realism, especially at wetter sites. DV increases parameter interaction and decreases identifiability, implying it is overparameterized and/or underconstrained. A case study at a wet site shows GW has two functional modes: one that mimics STD and a second in which GW improves model function by decoupling direct evaporation and baseflow. Unsupervised classification of the posterior distributions of behavioral parameter sets cannot group similar sites based solely on soil or vegetation type, helping to explain why transferability between sites and models is not straightforward. This evidence suggests a priori assignment of parameters should also consider climatic differences.

Rosero, Enrique↗
NASA NTRS2009

Image and information management system

A system and methods through which pictorial views of an object's configuration, arranged in a hierarchical fashion, are navigated by a person to establish a visual context within the configuration. The visual context is automatically translated by the system into a set of search parameters driving retrieval of structured data and content (images, documents, multimedia, etc.) associated with the specific context. The system places ''hot spots'', or actionable regions, on various portions of the pictorials representing the object. When a user interacts with an actionable region, a more detailed pictorial from the hierarchy is presented representing that portion of the object, along with real-time feedback in the form of a popup pane containing information about that region, and counts-by-type reflecting the number of items that are available within the system associated with the specific context and search filters established at that point in time.

Robertson, Tina L.↗
NASA NTRS2008

Multiple Instance Regression with Structured Data

This slide presentation reviews the use of multiple instance regression with structured data from multiple and related data sets. It applies the concept to a practical problem, that of estimating crop yield using remote sensed country wide weekly observations.

multiple instance regression↗
NASA NTRS2005

The Influence of Ecological Isolation on the Structural and Functional Stability of Complex Microbial Communities

To help understand how the behavior of microorganisms and microbial communities in insular space habitats may differ from the behavior of these groups on Earth, long-term incubations (100+ days) were conducting using wastewater bioreactors (batch fed) designed to mimic "closed" and "open" ecological systems. The issue of immigration was considered, and the goal of the research was to determine whether the stability of microbial communities in space is reduced due to their prolonged isolation. Bioreactors were established by inoculating flasks of sterile synthetic wastewater with the microbial community obtained from a local treatment facility; each day, one-third of the medium in the flask was replaced with an equal volume of sterile artificial wastewater. Flasks were divided into two treatments: "closed" and "open" to recruitment of additional microorganisms. "Closed" flasks were maintained as described above, while the medium used to feed the "open" flasks was supplemented daily with a small amount of raw sewage (which provided a continuous source of new potential community members). Significant differences in microbial community structure and function developed in the two sets of communities, and the results suggest that the open community was more stable and better able to adjust to changing environmental conditions. Each community's resistance to environmental (temperature fluctuations) and biological stresses (starvation and invasion by an opportunistic pathogen Pseudomonas aeruginosa) was monitored. Experiments were also conducted to determine whether the effect of isolation changes depending on the microbial communities' initial diversity or composition; communities with a low(er) initial diversity were less stable. Overall, the results indicate that isolation will be an important factor influencing the activity of microbial communities on board spacecraft. A possible way of mitigating these effects would be to include communities with high initial diversity or to periodically re-inoculate the systems using diverse inocula transported from Earth.

Franklin, R. B.↗
NASA NTRS2015

An Efficient Solution Method for Multibody Systems with Loops Using Multiple Processors

This paper describes a multibody dynamics algorithm formulated for parallel implementation on multiprocessor computing platforms using the divide-and-conquer approach. The system of interest is a general topology of rigid and elastic articulated bodies with or without loops. The algorithm divides the multibody system into a number of smaller sets of bodies in chain or tree structures, called "branches" at convenient joints called "connection points", and uses an Order-N (O (N)) approach to formulate the dynamics of each branch in terms of the unknown spatial connection forces. The equations of motion for the branches, leaving the connection forces as unknowns, are implemented in separate processors in parallel for computational efficiency, and the equations for all the unknown connection forces are synthesized and solved in one or several processors. The performances of two implementations of this divide-and-conquer algorithm in multiple processors are compared with an existing method implemented on a single processor.

Multibody dynamics↗
NASA NTRS2013

Acoustic Mechanical Feedthroughs

Electromagnetic motors can have problems when operating in extreme environments. In addition, if one needs to do mechanical work outside a structure, electrical feedthroughs are required to transport the electric power to drive the motor. In this paper, we present designs for driving rotary and linear motors by pumping stress waves across a structure or barrier. We accomplish this by designing a piezoelectric actuator on one side of the structure and a resonance structure that is matched to the piezoelectric resonance of the actuator on the other side. Typically, piezoelectric motors can be designed with high torques and lower speeds without the need for gears. One can also use other actuation materials such as electrostrictive, or magnetostrictive materials in a benign environment and transmit the power in acoustic form as a stress wave and actuate mechanisms that are external to the benign environment. This technology removes the need to perforate a structure and allows work to be done directly on the other side of a structure without the use of electrical feedthroughs, which can weaken the structure, pipe, or vessel. Acoustic energy is pumped as a stress wave at a set frequency or range of frequencies to produce rotary or linear motion in a structure. This method of transferring useful mechanical work across solid barriers by pumping acoustic energy through a resonant structure features the ability to transfer work (rotary or linear motion) across pressure or thermal barriers, or in a sterile environment, without generating contaminants. Reflectors in the wall of barriers can be designed to enhance the efficiency of the energy/power transmission. The method features the ability to produce a bi-directional driving mechanism using higher-mode resonances. There are a variety of applications where the presence of a motor is complicated by thermal or chemical environments that would be hostile to the motor components and reduce life and, in some instances, not be feasible. A variety of designs that have been designed, fabricated and tested will be presented

piezoelectric devices↗
NASA NTRS2017

Assurance Arguments for the Non-Graphically-Inclined: Two Approaches

We introduce and discuss two approaches to presenting assurance arguments. One approach is based on a monograph structure, while the other is based on a tabular structure. In today's research and academic setting, assurance cases often use a graphical notation; however for people who are not graphically inclined, these notations can be difficult to read. This document proposes, outlines, explains, and presents examples of two non-graphical assurance argument notations that may be appropriate for non-graphically-inclined readers and also provide argument writers with freedom to add details and manipulate an argument in multiple ways.

Heavner, Emily↗
NASA NTRS2015

Swarm Flyby Gravimetry

This study describes a new technology for discerning the gravity fields and mass distribution of a solar system small body, without requiring dedicated orbiters or landers. Instead of a lander, a spacecraft releases a collection of small, simple probes during a flyby past an asteroid or comet. By tracking those probes from the host spacecraft, one can estimate the asteroid's gravity field and infer its underlying composition and structure. This approach offers a diverse measurement set,equivalent to planning and executing many independent and unique flyby encounters of a single spacecraft. This report assesses a feasible hardware implementation, derives the underlying models,and analyzes the performance of this concept via simulation.In terms of hardware, a small, low mass, low cost implementation is presented, which consists of a dispenser and probes. The dispenser contains roughly 12 probes in a tube and has a total size commensurate with a 6U P-Pod. The probes are housed in disc shaped sabots. When commanded,the dispenser ejects the top-most probe using a linear motor. The ejected probe separates from its sabots and unfolds using internal springs. There are two types of probes, each designed for a particular tracking modality. The reflective probe type, tracked by a telescope, unfolds to forma diffusely reflective sphere. The retroreflector probe type, tracked by a lidar, unfolds to form a corner-cube retroreflector assembly. Both types are designed to spherical so that their attitude doesn't affect the spacecraft's tracking performance.This analysis indicates that the point-mass term of small bodies larger than roughly 500 m in diameter can be observed from a host spacecraft that tracks locally deployed probes throughout a flyby to an uncertainty of better than 5%. The conditions by which this measurement is possible depends on the characteristics of the asteroid (size, type), the flyby velocity, and the type of tracking available (angles-only or angles+ranging). For most encounters, a few (1-3) well placed probes can be very effective, with marginal improvement for additional probes. Given realistic deployment errors, an encounter may require roughly 10-12 probes to ensure that 1-3 achieve their target. Long duration tracking of probes flying by large asteroids (>5 km diameter) can sometimes provide observability of the gravity field's first spherical harmonic, J( sub 2). In summary, this method offers a feasible, affordable approach to enabling or augmenting flyby science.

Atchison, Justin↗
NASA NTRSDate not supplied

Design Analysis for Lunar Safe Haven Concepts

NASA’s plan to return humans to the lunar surface faces many challenges, especially in the sustained phases of the Artemis program. In combination with a habitat, a Lunar Safe Haven (LSH) would provide additional protection to crew, electronics, and equipment from the hazards of the space environment such as radiation, thermal extremes, micrometeoroids, and lunar dust. Influenced by the NASA Artemis program goals, the Lunar Safe Haven Study defined the high-level requirements, outlined the trade space for a LSH concept, and evaluated a set of concepts using a decision analysis structure. This paper will provide additional detail for two concepts that were designed and evaluated during the LSH study, the logic behind the choices, and some of the main driving design parameters.

lunar↗