Search NASA⌕ Search

SEARCH · Search NASA

Results for “Basis function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Guiding Requirements for Designing Life Support System Architectures for Crewed Exploration Missions Beyond Low-Earth Orbit

The National Aeronautics and Space Administration's (NASA) technology development roadmaps provide guidance to focus technological development in areas that enable crewed exploration missions beyond low-Earth orbit. Specifically, the technology area roadmap on human health, life support and habitation systems describes the need for life support system (LSS) technologies that can improve reliability and in-flight maintainability within a minimally-sized package while enabling a high degree of mission autonomy. To address the needs outlined by the guiding technology area roadmap, NASA's Advanced Exploration Systems (AES) Program has commissioned the Life Support Systems (LSS) Project to lead technology development in the areas of water recovery and management, atmosphere revitalization, and environmental monitoring. A notional exploration LSS architecture derived from the International Space has been developed and serves as the developmental basis for these efforts. Functional requirements and key performance parameters that guide the exploration LSS technology development efforts are presented and discussed. Areas where LSS flight operations aboard the ISS afford lessons learned that are relevant to exploration missions are highlighted.

Perry, Jay L.↗
NASA NTRS2016

Impact of Spatial Sampling on Continuity of MODIS-VIIRS Land Surface Reflectance Products: A Simulation Approach

With the increasing need to construct long-term climate-quality data records to understand, monitor, and predict climate variability and change, it is vital to continue systematic satellite measurements along with the development of new technology for more quantitative and accurate observations. The Suomi National Polar-orbiting Partnership mission provides continuity in monitoring the Earths surface and its atmosphere in a similar fashion as the heritage MODIS instruments onboard the National Aeronautics and Space Administrations Terra and Aqua satellites. In this paper, we aim at quantifying the consistency of Aqua MODIS and Suomi-NPP Visible Infrared Imaging Radiometer Suite (VIIRS) Land Surface Reflectance (LSR) and NDVI products as related to their inherent spatial sampling characteristics. To avoid interferences from sources of measurement and/or processing errors other than spatial sampling, including calibration, atmospheric correction, and the effects of the bidirectional reflectance distribution function, the MODIS and VIIRSLSR products were simulated using the Landsat-8s Operational Land Imager (OLI) LSR products. The simulations were performed using the instruments point spread functions on a daily basis for various OLI scenes over a 16-day orbit cycle. It was found that the daily mean differences due to discrepancies in spatial sampling remain below 0.0015 (1) in absolute surface reflectance at subgranule scale (i.e., OLI scene size).We also found that the MODISVIIRS product intercomparisons appear to be minimally impacted when differences in the corresponding view zenith angles (VZAs) are within the range of -15deg to -35deg (VZA(sub v) - VZA(sub m)), where VIIRS and MODIS footprints resemble in size. In general, depending on the spatial heterogeneity of the OLI scene contents, per-grid-cell differences can reach up to 20.Further spatial analysis of the simulated NDVI and LSR products revealed that, depending on the user accuracy requirements for product intercomparisons, spatial aggregations may be used. It was found that if per-grid-cell differences on the order of 10(in LSR or NDVI) are tolerated, the product intercomparisons are expected to be immune from differences in spatial sampling.

VIIRS↗
NASA NTRS2019

Quantifying Contributions of Land Carbon Fluxes Variability and Atmospheric Transport Variability to Atmospheric CO2 Variability

Much of the uncertainty in predicting variations in greenhouse gases originates in the complex dynamics of the land ecosystem and the atmosphere. To reduce the uncertainties, it is useful to decouple the contributions of land carbon fluxes and atmospheric transport to atmospheric carbon variability. Here we isolate these contributions using a version of the NASA GEOS model that couples carbon, energy and water cycles between the land and the atmosphere. Our current study is a follow-on to a preliminary analysis that suggested that an extreme event (e.g., imposed drought) in a free running AGCM simulation affects atmospheric CO2 more through its impact on atmospheric transport than through a modification of land carbon fluxes. In order to more carefully isolate the effects of the land carbon variability and atmospheric transport variability on atmospheric CO2 variability, we conducted two coupled-AGCM simulations in replay mode, a mode that forces the model's evolution of weather to match that of the MERRA-2 reanalysis. In the control simulation, the land carbon fluxes and the atmospheric CO2 concentrations, as well as the meteorology, are simulated over 2001-2015. We compute the climatological seasonal cycles of net land carbon production from this control simulation and then prescribe, in a second simulation, these climatological carbon fluxes to the atmosphere in the same replay mode. By comparing the atmospheric CO2 variability produced in the two simulations, we fully isolate the part of this variability associated with land surface fluxes. Relative contributions of land flux variability and atmospheric transport variability to CO2 variability are quantified both on a regional basis and as a function of height into the atmosphere to support interpretation of both ground-based and satellite observations.

Lee, Eunjee↗
DOE OSTI2013

Half-metallicity and stability of the rock salt BaC and SrC (111) surfaces: A density functional study

The electronic structure and magnetic properties of relaxed (111) surfaces of the alkaline-earth monocarbides BaC and SrC in the stable rock salt structure, are calculated on the basis of first principle density functional theory within the framework of self-consistent field plane wave pseudo-potential method, using the generalized gradient approximation for the exchange-correlation functional. The results of this study reveal that the C-terminated (111) surfaces retain the bulk half-metallic property in both BaC and SrC. The half-metallicity of the C-terminated BaC surface is found to be more robust compared to the bulk BaC due to the larger half-metallic energy gap. In contrast, the half-metallic energy gap of the C-terminated SrC surface is found to be smaller than that of the bulk. The Ba-terminated surface of BaC and the Sr-terminated surface of SrC, however, lose their bulk half-metallicity due to the formation of surface states in the majority spin band gap. The calculations also show that the atomic magnetic moments at the half-metallic C-terminated surfaces in both BaC and SrC increase considerably with respect to the corresponding bulk values, which is explained in terms of an increase in the number of unpaired 2p electrons of the carbon atom at the surface. We also discuss the stability of the surfaces via the calculated bulk formation energies. The bulk formation energies for both BaC and SrC in the rock salt structure are found to be positive, which indicate that the surfaces are not stable at normal pressure and temperature conditions, and non-equilibrium growth techniques may be required for the realization of BaC and SrC thin films.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Structure-Function Analysis of Friedreich's Ataxia Mutants Reveals Determinants of Frataxin Binding and Activation of the Fe-S Assembly Complex

Friedreich's ataxia (FRDA) is a progressive neurodegenerative disease associated with the loss of function of the protein frataxin (FXN) that results from low FXN levels due to a GAA triplet repeat expansion or, occasionally, from missense mutations in the FXN gene. Here biochemical and structural properties of FXN variants, including three FRDA missense mutations (N146K, Q148R, and R165C) and three related mutants (N146A, Q148G, and Q153A), were determined in an effort to understand the structural basis for the loss of function. In vitro assays revealed that although the three FRDA missense mutations exhibited similar losses of cysteine desulfurase and Fe-S cluster assembly activities, the causes for these activation defects were distinct. The R165C variant exhibited a k cat /K M higher than that of native FXN but weak binding to the NFS1, ISD11, and ISCU2 (SDU) complex, whereas the Q148R variant exhibited the lowest k cat /K M of the six tested FXN variants and only a modest binding deficiency. The order of the FXN binding affinities for the SDU Fe-S assembly complex was as follows: FXN > Q148R > N146A > Q148G > N146K > Q153A > R165C. Four different classes of FXN variants were identified on the basis of their biochemical properties. Together, these structure-function studies reveal determinants for the binding and allosteric activation of the Fe-S assembly complex and provide insight into how FRDA missense mutations are functionally compromised.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Approaching the complete-basis limit with a truncated many-body expansion

High-accuracy electronic structure calculations with correlated wave functions demand the use of large basis sets and complete-basis extrapolation, but the accuracy of fragment-based quantum chemistry methods has most often been evaluated using double-ζ basis sets, with errors evaluated relative to a supersystem calculation using the same basis set. Here, we examine the convergence towards the basis-set limit of two- and three-body expansions of the energy, for water clusters and ion–water clusters, focusing on calculations at the level of second-order Møller-Plesset perturbation theory (MP2). Several different corrections for basis-set superposition error (BSSE), each consistent with a truncated many-body expansion, are examined as well. We present a careful analysis of how the interplay of errors (from all sources) influences the accuracy of the results. We conclude that fragment-based methods often benefit from error cancellation wherein BSSE offsets both incompleteness of the basis set as well as higher-order many-body effects that are neglected in a truncated many-body expansion. An n-body counterpoise correction facilitates smooth extrapolation to the MP2 basis-set limit, and at n = 3 affords accurate results while requiring calculations in subsystems no larger than trimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

EXPERIMENTAL AND THEORETICAL STUDY ON THE INFRARED SPECTROSCOPY OF ASTROPHYSICALLY RELEVANT POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVES 2- AND 9-VINYLANTHRACENE

We propose to evaluate the contribution of polycyclic aromatic hydrocarbon (PAH) molecules that carry side groups to the mid-infrared emission spectra. Within this framework, the IR absorption spectra of 2-vinylanthracene (2-VA) and 9-vinylanthracene (9-VA) were measured in Ar matrices at 12 K and in CsI and polyethylene pellets at room temperature. The laboratory spectra were analyzed with the support of simulations based on the density functional theory. For each PAH molecule, eight IR spectra were computed by combining the B3LYP functional with as many different basis sets, namely, 4-31G, 4-31G(d), 6-31G, 6-311G, 6-31G(d), 6-31G(d,p), 6-31+G(d,p), and 6-31++G(d,p). The comparison of the theoretical spectra with the laboratory data allowed us to determine the most suitable combinations for modeling the IR spectra of neutral PAH molecules that carry a vinyl side group. It was concluded from the examples of 2- and 9-VA that the optimum basis set is 6-31G unless a steric interaction has to be taken into account, in which case the optimum basis set is 6-31G(d). Thus, in the presence of such an interaction, the use of d-type polarization functions is recommended. We discuss the possibility for neutral vinyl-substituted PAHs to contribute to the mid-infrared emission spectra and find that their specific features do not match with the mid-infrared aromatic emission bands.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Computing Legacy Software Behavior to Understand Functionality and Security Properties: An IBM/370 Demonstration

Organizations maintaining mainframe legacy software can benefit from code modernization and incorporation of security capabilities to address the current threat environment. Oak Ridge National Laboratory is developing the Hyperion system to compute the behavior of software as a means to gain understanding of software functionality and security properties. Computation of functionality is critical to revealing security attributes, which are in fact specialized functional behaviors of software. Oak Ridge is collaborating with MITRE Corporation to conduct a demonstration project to compute behavior of legacy IBM Assembly Language code for a federal agency. The ultimate goal is to understand functionality and security vulnerabilities as a basis for code modernization. This paper reports on the first phase, to define functional semantics for IBM Assembly instructions and conduct behavior computation experiments.

reverse engineering↗
DOE OSTI2012

ROVIBRATIONAL QUENCHING RATE COEFFICIENTS OF HD IN COLLISIONS WITH He

Along with H{sub 2}, HD has been found to play an important role in the cooling of the primordial gas for the formation of the first stars and galaxies. It has also been observed in a variety of cool molecular astrophysical environments. The rate of cooling by HD molecules requires knowledge of collisional rate coefficients with the primary impactors, H, He, and H{sub 2}. To improve knowledge of the collisional properties of HD, we present rate coefficients for the He-HD collision system over a range of collision energies from 10{sup -5} to 5 Multiplication-Sign 10{sup 3} cm{sup -1}. Fully quantum mechanical scattering calculations were performed for initial HD rovibrational states of j = 0 and 1 for v = 0-17 which utilized accurate diatom rovibrational wave functions. Rate coefficients of all {Delta}v = 0, -1, and -2 transitions are reported. Significant discrepancies with previous calculations, which adopted a small basis and harmonic HD wave functions for excited vibrational levels, were found for the highest previously considered vibrational state of v = 3. Applications of the He-HD rate coefficients in various astrophysical environments are briefly discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1999

Generalized Functions for the Fractional Calculus

Previous papers have used two important functions for the solution of fractional order differential equations, the Mittag-Leffler functionE(sub q)[at(exp q)](1903a, 1903b, 1905), and the F-function F(sub q)[a,t] of Hartley & Lorenzo (1998). These functions provided direct solution and important understanding for the fundamental linear fractional order differential equation and for the related initial value problem (Hartley and Lorenzo, 1999). This paper examines related functions and their Laplace transforms. Presented for consideration are two generalized functions, the R-function and the G-function, useful in analysis and as a basis for computation in the fractional calculus. The R-function is unique in that it contains all of the derivatives and integrals of the F-function. The R-function also returns itself on qth order differ-integration. An example application of the R-function is provided. A further generalization of the R-function, called the G-function brings in the effects of repeated and partially repeated fractional poles.

Lorenzo, Carl F.↗
DOE OSTI2016

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

The 14 Minnesota density functionals published between the years 2005 and early 2016 are benchmarked on a comprehensive database of 4986 data points (84 data sets) involving molecules composed of main-group elements. The database includes noncovalent interactions, isomerization energies, thermochemistry, and barrier heights, as well as equilibrium bond lengths and equilibrium binding energies of noncovalent dimers. Additionally, the sensitivity of the Minnesota density functionals to the choice of basis set and integration grid is explored for both noncovalent interactions and thermochemistry. By and large, the main strength of the hybrid Minnesota density functionals is that the best ones provide very good performance for thermochemistry (e.g., M06-2X), barrier heights (e.g., M08-HX, M08-SO, MN15), and systems heavily characterized by self-interaction error (e.g., M06-2X, M08-HX, M08-SO, MN15), while the main weakness is that none of them are state-of-the-art for the full spectrum of noncovalent interactions and isomerization energies (although M06-2X is recommended from the 10 hybrid Minnesota functionals). Similarly, the main strength of the local Minnesota density functionals is that the best ones provide very good performance for thermochemistry (e.g., MN15-L), barrier heights (e.g., MN12-L), and systems heavily characterized by self-interaction error (e.g., MN12-L and MN15-L), while the main weakness is that none of them are state-of-the-art for the full spectrum of noncovalent interactions and isomerization energies (although M06-L is clearly the best from the four local Minnesota functionals). Finally, as an overall guide, M06-2X and MN15 are perhaps the most broadly useful hybrid Minnesota functionals, while M06-L and MN15-L are perhaps the most broadly useful local Minnesota functionals, although each has different strengths and weaknesses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Near Hartree-Fock quality Gaussian type orbital basis sets for the first- and third-row atoms

Energy-optimized, near Hartree-Fock (NHF) quality Gaussian type orbital (GTO) basis sets are reported for the second-row (Li to Ne) and fourth-row (K to Kr) atoms. The most accurate basis sets reported for the second row are (18s 13p) sets which are with 4 micro E(H) of the numerical Hartree-Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the second-row transition metal atoms the (20s 12p 9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti's accurate Slater type orbital sets. Supplementing the (20s 12p 9d) basis sets optimized for the lowest state with the 4s(2)3d(n) occupation with a diffuse d function gives self-consistent-field energy separations to the 4s(1)3d(n+1) and 3d(n+2) states which are within 100 micro E(H) of the NHF results. The most accurate basis sets for the transition metal atoms are with 30 micro E(H) of the NHF results. In addition, energy optimized sets are reported for He(3P), Li(2P) and Be(3P).

Partridge, Harry↗
DOE OSTI2023

Massless and massive photons within basis light-front quantization

We compute the structure function, transverse momentum dependent parton distributions (TMDs), and generalized parton distributions (GPDs) for the photon from the light-front quantum electrodynamics (QED) Hamiltonian, determined for its constituent bare photon and electron-positron Fock components within the basis light-front quantization framework. While the structure function and GPDs align well with expectations, some oscillatory behavior in the TMDs emerges as a finite-basis artifact. We also compute the GPD and the corresponding structure function for the longitudinal polarization mode of the massive photon. We further study the photon mass dependence of the calculated observables. After performing nonperturbative renormalization, we obtain a good quality description of the perturbative QED properties of the photon, as well as good agreement with the experimental data for the massless photon’s structure function.

Ab initio calculations↗
NASA NTRS2003

Approximating the Helium Wavefunction in Positronium-Helium Scattering

In the Kohn variational treatment of the positronium- hydrogen scattering problem the scattering wave function is approximated by an expansion in some appropriate basis set, but the target and projectile wave functions are known exactly. In the positronium-helium case, however, a difficulty immediately arises in that the wave function of the helium target atom is not known exactly, and there are several ways to deal with the associated eigenvalue in formulating the variational scattering equations to be solved. In this work we will use the Kohn variational principle in the static exchange approximation to d e t e e the zero-energy scattering length for the Ps-He system, using a suite of approximate target functions. The results we obtain will be compared with each other and with corresponding values found by other approximation techniques.

DiRienzi, Joseph↗
DOE OSTI2022

Draft Methodology for Cybersecurity Analysis for Adoption of Wireless Technology in Nuclear Power Plants

The report is delivered as DOE-NE Cybersecurity Program Milestone M2CT-22IN1104014-Industry cybersecurity guidance adoption status. The milestone is specifically to document the process and the status of the efforts towards developing guidance in support of industry’s adoption of wireless communication technologies. To transform the operation of nuclear power plants, including domestic light-water reactors, advanced reactors, microreactors, and fission battery, for grid and non-grid applications, secure and resilient wireless capabilities are required. In addition, to realize new operational concepts such as autonomous operation and remote monitoring, advanced sensor, and instrumentation, wireless technology is essential. However, industry implementation is low, and there is no technical basis for how to understand and address potential risks for wireless communications for critical plant functions. A methodology with a technical basis for implementing secure wireless communication is crucial. This wireless adoption methodology is intended to assist a licensee in identifying an appropriate technological approach for securing wireless communications in nuclear power plant. However, this methodology does not provide guidance for addressing wireless design criteria or for addressing all the cybersecurity commitments in licensees’ cybersecurity plans (CSPs) including addressing security impact analysis that a licensee must perform before an update to a Critical Digital Asset (CDA). This methodology guides a licensee through a process of evaluating a proposed wireless implementation and drafting a plant change notification for an example use case. The example is a generic/nonproprietary version of the first test case of the methodology, which, if successfully implemented, is part of the consideration for protecting other functions’ use of wireless in a cybersecure manner.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

The structure of the antenna pattern of an adaptive array

The antenna pattern of a receiving adaptive array is investigated for the case of its operation in an environment of one desirable narrow-band signal and (K-1) narrow-band jammers. Results show that the adapted (voltage) antenna pattern of the array is a linear combination of k (or less) basis-patterns, each of which is a function of one source only. It is determined that these basis-patterns have a simple physical meaning in that the k-th basis-pattern is the pattern formed by the array when the transmission of source k is considered a desired signal and all other sources are turned off.

Zohar, S.↗