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Results for “Localized basis sets”

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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NASA NTRS1986

Studies of electron-molecule collisions - Applications to e-H2O

Elastic differential and momentum transfer cross sections for the elastic scattering of electrons by H2O are reported for collision energies from 2 to 20 eV. These fixed-nuclei static-exchange cross sections were obtained using the Schwinger variational approach. In these studies the exchange potential is directly evaluated and not approximated by local models. The calculated differential cross sections, obtained with a basis set expansion of the scattering wave function, agree well with available experimental data at intermediate and larger angles. As used here, the results cannot adequately describe the divergent cross sections at small angles. An interesting feature of the calculated cross sections, particularly at 15 and 20 eV, is their significant backward peaking. This peaking occurs in the experimentally inaccessible region beyond a scattering angle of 120 deg. The implication of this feature for the determination of momentum transfer cross sections is described.

Brescansin, L. M.↗

NASA NTRS1987

An orthogonal oriented quadrature hexagonal image pyramid

An image pyramid has been developed with basis functions that are orthogonal, self-similar, and localized in space, spatial frequency, orientation, and phase. The pyramid operates on a hexagonal sample lattice. The set of seven basis functions consist of three even high-pass kernels, three odd high-pass kernels, and one low-pass kernel. The three even kernels are identified when rotated by 60 or 120 deg, and likewise for the odd. The seven basis functions occupy a point and a hexagon of six nearest neighbors on a hexagonal sample lattice. At the lowest level of the pyramid, the input lattice is the image sample lattice. At each higher level, the input lattice is provided by the low-pass coefficients computed at the previous level. At each level, the output is subsampled in such a way as to yield a new hexagonal lattice with a spacing sq rt 7 larger than the previous level, so that the number of coefficients is reduced by a factor of 7 at each level. The relationship between this image code and the processing architecture of the primate visual cortex is discussed.

Watson, Andrew B.↗

NASA NTRS1976

Implementation on a nonlinear concrete cracking algorithm in NASTRAN

A computer code for the analysis of reinforced concrete structures was developed using NASTRAN as a basis. Nonlinear iteration procedures were developed for obtaining solutions with a wide variety of loading sequences. A direct access file system was used to save results at each load step to restart within the solution module for further analysis. A multi-nested looping capability was implemented to control the iterations and change the loads. The basis for the analysis is a set of mutli-layer plate elements which allow local definition of materials and cracking properties.

Herting, D. N.↗

NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗

NASA NTRS1983

The center for astrophysics redshift survey

Major advances in the art of redshift measurements have improved the obtainable accuracy to better than 30 km/s. It is now posible to obtain a redshift for almost any galaxy brighter than 15th magnitude on a 60-inch telescope in 60 minutes or less. These advances were utilized in an observation program initiated in the spring of 1978. This program represents a survey of radial velocities for all 2400 galaxies brighter than 14.5 at high galactic latitude in the northern hemisphere. The obtained data set has been employed as a basis for a derivation of a good measure of the local mean mass density. In addition, information was obtained concerning the overdensity and the dynamics of the local supercluster, and an analysis was conducted of the dynamics of groups and clusters of galaxies within the sample volume.

Davis, M.↗

NASA NTRS2013

Optimized Radiator Geometries for Hot Lunar Thermal Environments

The optimum radiator configuration in hot lunar thermal environments is one in which the radiator is parallel to the ground and has no view to the hot lunar surface. However, typical spacecraft configurations have limited real estate available for top-mounted radiators, resulting in a desire to use the spacecraft's vertically oriented sides. Vertically oriented, flat panel radiators will have a large view factor to the lunar surface, and thus will be subjected to significant incident lunar infrared heat. Consequently, radiator fluid temperatures will need to exceed approximately 325 K (assuming standard spacecraft radiator optical properties) in order to provide positive heat rejection at lunar noon. Such temperatures are too high for crewed spacecraft applications in which a heat pump is to be avoided. A recent study of vertically oriented radiator configurations subjected to lunar noon thermal environments led to the discovery of a novel radiator concept that yielded positive heat rejection at lower fluid temperatures. This radiator configuration, called the Intense Thermal Infrared Reflector (ITIR), has exhibited superior performance to all previously analyzed concepts in terms of heat rejection in the lunar noon thermal environment. A key benefit of ITIR is the absence of louvers or other moving parts and its simple geometry (no parabolic shapes). ITIR consists of a specularly reflective shielding surface and a diffuse radiating surface joined to form a horizontally oriented V-shape (shielding surface on top). The point of intersection of these surfaces is defined by two angles, those which define the tilt of each surface with respect to the local horizontal. The optimum set of these angles is determined on a case-by-case basis. The idea assumes minimal conductive heat transfer between shielding and radiating surfaces, and a practical design would likely stack sets of these surfaces on top of one another to reduce radiator thickness.

Ochoa, Dustin↗

NASA NTRS2016

How Universal is the Relationship Between Remotely Sensed Vegetation Indices and Crop Leaf Area Index? A Global Assessment

Leaf Area Index (LAI) is a key variable that bridges remote sensing observations to the quantification of agroecosystem processes. In this study, we assessed the universality of the relationships between crop LAI and remotely sensed Vegetation Indices (VIs). We first compiled a global dataset of 1459 in situ quality-controlled crop LAI measurements and collected Landsat satellite images to derive five different VIs including Simple Ratio (SR), Normalized Difference Vegetation Index (NDVI), two versions of the Enhanced Vegetation Index (EVI and EVI2), and Green Chlorophyll Index (CI(sub Green)). Based on this dataset, we developed global LAI-VI relationships for each crop type and VI using symbolic regression and Theil-Sen (TS) robust estimator. Results suggest that the global LAI-VI relationships are statistically significant, crop-specific, and mostly non-linear. These relationships explain more than half of the total variance in ground LAI observations (R2 greater than 0.5), and provide LAI estimates with RMSE below 1.2 m2/m2. Among the five VIs, EVI/EVI2 are the most effective, and the crop-specific LAI-EVI and LAI-EVI2 relationships constructed by TS, are robust when tested by three independent validation datasets of varied spatial scales. While the heterogeneity of agricultural landscapes leads to a diverse set of local LAI-VI relationships, the relationships provided here represent global universality on an average basis, allowing the generation of large-scale spatial-explicit LAI maps. This study contributes to the operationalization of large-area crop modeling and, by extension, has relevance to both fundamental and applied agroecosystem research.

Vegetation Index↗

NASA NTRS1988

The RIACS Intelligent Auditing and Categorizing System

The organization of the RIACS auditing package is described along with how to installation instructions and how to interpret the output. How to set up both local and remote file system auditing is given. Logging is done on a time driven basis, and auditing in a passive mode.

Bishop, Matt↗

NASA NTRS1992

Ab initio atomic recombination reaction energetics on model heat shield surfaces

Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most stable geometries in the first hydration shell involve in-plane waters bridging pairs of nitrate oxygens with two equal and bent hydrogen bonds. A second extremely labile local minimum involves out-of-plane waters with a single hydrogen bond and lies about 2 kcal/mol higher. The potential in the region of the second minimum is extremely flat and qualitatively sensitive to changes in the basis set; it does not correspond to a true equilibrium structure.

Senese, Fredrick↗

NASA NTRS1977

A multiscale numerical study into the cascade of kinetic energy leading to severe local storms

The cascade of kinetic energy from macro- through mesoscales is studied on the basis of a nested grid system used to solve a set of nonlinear differential equations. The kinetic energy cascade and the concentration of vorticity through the hydrodynamic spectrum provide a means for predicting the location and intensity of severe weather from large-scale data sets. A mechanism described by the surface pressure tendency equation proves to be important in explaining how initial middle-tropospheric mass-momentum imbalances alter the low-level pressure field.

Paine, D. A.↗

NASA NTRS2004

Planetary Transmission Diagnostics

This report presents a methodology for detecting and diagnosing gear faults in the planetary stage of a helicopter transmission. This diagnostic technique is based on the constrained adaptive lifting algorithm. The lifting scheme, developed by Wim Sweldens of Bell Labs, is a time domain, prediction-error realization of the wavelet transform that allows for greater flexibility in the construction of wavelet bases. Classic lifting analyzes a given signal using wavelets derived from a single fundamental basis function. A number of researchers have proposed techniques for adding adaptivity to the lifting scheme, allowing the transform to choose from a set of fundamental bases the basis that best fits the signal. This characteristic is desirable for gear diagnostics as it allows the technique to tailor itself to a specific transmission by selecting a set of wavelets that best represent vibration signals obtained while the gearbox is operating under healthy-state conditions. However, constraints on certain basis characteristics are necessary to enhance the detection of local wave-form changes caused by certain types of gear damage. The proposed methodology analyzes individual tooth-mesh waveforms from a healthy-state gearbox vibration signal that was generated using the vibration separation (synchronous signal-averaging) algorithm. Each waveform is separated into analysis domains using zeros of its slope and curvature. The bases selected in each analysis domain are chosen to minimize the prediction error, and constrained to have the same-sign local slope and curvature as the original signal. The resulting set of bases is used to analyze future-state vibration signals and the lifting prediction error is inspected. The constraints allow the transform to effectively adapt to global amplitude changes, yielding small prediction errors. However, local wave-form changes associated with certain types of gear damage are poorly adapted, causing a significant change in the prediction error. The constrained adaptive lifting diagnostic algorithm is validated using data collected from the University of Maryland Transmission Test Rig and the results are discussed.

Lewicki, David G.↗

NASA NTRS2020

TESS Data Release Notes:Reprocessing of Sectors 14–19, DR30 & DR33

TESS data release 30 (DR30) provides reprocessed data products of Sector 14 to 19. The updated data products were generated using version 4.0 of the science processing pipeline and conform to the final set of data anomaly flags defined over the last two years of TESS data analysis and pipeline development. Data release 33 (DR33) corresponds to a multisector search for transiting planets in the same reprocessed data. A detailed description of the changes in the data products in DR30 and DR33 is discussed in§2, and a brief list of changes is summarized here: The timestamps for 2 minute cadence and FFI data are more accurate. The differences between reprocessed data and previous data releases are less than 2.0 seconds in all cases. Photometric apertures were increased in size for targets with T mag<11. Three new Data Anomaly Flags were added to mitigate the effects of scattered light:–Cadences with strong scattered light signals or saturation effects that corrupt the calibration data are flagged and removed from analysis (bit 15, value 16384, “Bad Calibration Exclude”).–Scattered light data anomaly flags are customized for each target, and flagged automatically based on the local background level (bit 13, value 4096, ”Scattered light flag”).–Cadences with insufficient targets to derive cotrending basis vectors are flagged and the PDCSAP FLUX light curves are set to NULL at these times (bit 16, value 32768, “Insufficient Targets for Error Correction Exclude”). The planet search of the reprocessed light curves produced a different set of TCEs from the original processed data. Although there is a high degree of overlap between the original and reprocessed data (∼83% of targets produced TCEs in common), new TCEs were produced in DR30 and not every TCE from previous data releases was recovered. The same is true of the multisector search results from DR33 compared to DR28

TESS'↗

NASA NTRS1984

A multilevel method for structural synthesis

A multilevel method for structural synthesis based on finite element modeling at both the system and the substructure level is set forth. At the system level, the design is described using basis vectors generated via substructure design modification. Whenever possible, substructure constraints are satisfied via local material redistribution. At both the system level and the substructure level, design modification is carried out by solving a sequence of approximate problems. The method generates upper bound approximations for the optimum design and it has potential for substantial gains in computational efficiency, because the uncoupled substructure design modification problems can be processed in parallel.

Schmit, L. A.↗

NASA NTRS1991

NASA sea ice validation program for the Defense Meteorological Satellite Program special sensor microwave imager

Attention is given to the prime objective of the NASA validation program, namely, to establish quantitative relationships between the sea ice parameters derived from the special sensor microwave imager (SSM/I) using an algorithm originally developed for the Nimbus 7 SMMR. The underlying philosophy of the validation program is that confidence in the SSM/I algorithm products is achieved not so much by detailed comparison with localized surface observations as by consistency with independent spatially and temporally coincident data sets. The results of the satellite and aircraft comparisons that serve as the basis for the validation of the NASA SSMI/I sea ice algorithm are presented. High-resolution radiometer and C-band SAR imagery from the March 1988 NASA and Navy SSM/I underflights are used to verify the location of the ice edge and to validate the sea ice concentrations as determined by the SSM/I algorithm. These studies are argued to provide the most comprehensive measure to date of the accuracy of sea ice products derived from a spaceborne multichannel microwave imager.

Cavalieri, Donald J.↗

NASA NTRS1991

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

NASA Program Exobiology↗

NASA NTRS1985

Determination of the mobility profile in GaAs-MESFETs

A process for measuring charge carrier mobility for gallium-arsenide metal semiconductor field effect transistors is described in an attempt to optimize the relationship between this factor and production. The measuring procedure allows an actual determination of local mobility in the channel. The physical basis for the process and features of the measuring room are outlined. The measuring technique is described and recommendations are made for setting measuring parameters.

Prost, W.↗

NASA NTRS1997

Interfacing Relativistic and Nonrelativistic Methods: A Systematic Sequence of Approximations

A systematic sequence of approximations for the introduction of relativistic effects into nonrelativistic molecular finite-basis set calculations is described. The theoretical basis for the approximations is the normalized elimination of the small component (ESC) within the matrix representation of the modified Dirac equation. The key features of the normalized method are the retention of the relativistic metric and the ability to define a single matrix U relating the pseudo-large and large component coefficient matrices. This matrix is used to define a modified set of one- and two-electron integrals which have the same appearance as the integrals of the Breit-Pauli Hamiltonian. The first approximation fixes the ratios of the large and pseudo-large components to their atomic values, producing an expansion in atomic 4-spinors. The second approximation defines a local fine-structure constant on each atomic centre, which has the physical value for centres considered to be relativistic and zero for nonrelativistic centres. In the latter case, the 4-spinors are the positive-energy kinetic al ly-balanced solutions of the Levy-Leblond equation, and the integrals involving pseudo-large component basis functions on these centres, are set to zero. Some results are presented for test systems to illustrate the various approximations.

Dyall, Ken↗

NASA NTRS2001

Temporal Constraint Reasoning With Preferences

A number of reasoning problems involving the manipulation of temporal information can naturally be viewed as implicitly inducing an ordering of potential local decisions involving time (specifically, associated with durations or orderings of events) on the basis of preferences. For example. a pair of events might be constrained to occur in a certain order, and, in addition. it might be preferable that the delay between them be as large, or as small, as possible. This paper explores problems in which a set of temporal constraints is specified, where each constraint is associated with preference criteria for making local decisions about the events involved in the constraint, and a reasoner must infer a complete solution to the problem such that, to the extent possible, these local preferences are met in the best way. A constraint framework for reasoning about time is generalized to allow for preferences over event distances and durations, and we study the complexity of solving problems in the resulting formalism. It is shown that while in general such problems are NP-hard, some restrictions on the shape of the preference functions, and on the structure of the preference set, can be enforced to achieve tractability. In these cases, a simple generalization of a single-source shortest path algorithm can be used to compute a globally preferred solution in polynomial time.

Khatib, Lina↗