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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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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Incorporating finite element analysis into component life and reliability

A method for calculating a component's design survivability by incorporating finite element analysis and probabilistic material properties was developed. The method evaluates design parameters through direct comparisons of component survivability expressed in terms of Weibull parameters. The analysis was applied to a rotating disk with mounting bolt holes. The highest probability of failure occurred at, or near, the maximum shear stress region of the bolt holes. Distribution of failure as a function of Weibull slope affects the probability of survival. Where Weibull parameters are unknown for a rotating disk, it may be permissible to assume Weibull parameters, as well as the stress-life exponent, in order to determine the disk speed where the probability of survival is highest.

August, Richard↗
DOE OSTI2024

Parton distributions from boosted fields in the Coulomb gauge

We propose a new method to calculate parton distribution functions (PDFs) from lattice correlations of boosted quarks and gluons in the Coulomb gauge. Compared to the widely used gauge-invariant Wilson-line operators, these correlations greatly simplify the renormalization thanks to the absence of linear power divergence. Additionally, they enable access to larger off-axis momenta under preserved 3D rotational symmetry, as well as enhanced long-range precision that facilitates the Fourier transform. We verify the factorization formula that relates this new observable to the quark PDF at one-loop order in perturbation theory. Moreover, through a lattice calculation of the pion valence quark PDF, we demonstrate the aforementioned advantage and features of the Coulomb gauge correlation and show that it yields consistent results with the gauge-invariant method. This opens the door to a more efficient way to calculate parton physics on the lattice.

Baryons↗
NASA NTRS1992

Comparison of two-dimensional and three-dimensional droplet trajectory calculations in the vicinity of finite wings

Computational predictions of ice accretion on flying aircraft most commonly rely on modeling in two dimensions (2D). These 2D methods treat an aircraft geometry either as wing-like with infinite span, or as an axisymmetric body. Recently, fully three dimensional (3D) methods have been introduced that model an aircrafts true 3D shape. Because 3D methods are more computationally expensive than 2D methods, 2D methods continue to be widely used. However, a 3D method allows us to investigate whether it is valid to continue applying 2D methods to a finite wing. The extent of disagreement between LEWICE, a 2D method, and LEWICE3D, a 3D method, in calculating local collection efficiencies at the leading edge of finite wings is investigated in this paper.

Mohler, Stanley R., Jr.↗
NASA NTRS1993

Backscattering by nonspherical hydrometeors as calculated by the coupled-dipole method - An application in radar meteorology

The severest test of a theory of scattering by particles is how well it calculates scattering in the backward direction. The coupled-dipole method can be used for accurately calculating backscattering at 94 GHz by hexagonal ice crystals. Backscattering by columns is markedly different from that by plates, which indicates that it might be possible to infer size and shape distributions of ice crystals using recently developed millimeter wave radar.

Dungey, Clifton E.↗
NASA NTRS1992

Cell volume control at a surface for three-dimensional grid generation packages

An alternate method of calculating the cell size for orthogonality control in the solution of Poisson's 3D space equations is presented. The method provides the capability to enforce a better initial guess for the grid distribution required for boundary layer resolution. This grid point distribution is accomplished by enforcing grid spacing from a grid block boundary where orthogonality is required. The actual grid spacing or cell size for that boundary is determined by the two or four adjacent boundaries in the grid block definition, which are two dimensional grids. These two dimensional grids are in turn defined by the user using insight into the flow field and boundary layer characteristics. The adjoining boundaries are extended using a multifunctional blending scheme, with user control of the blending and interpolating functions to be used. This grid generation procedure results in an enhanced computational fluid dynamics calculation by allowing a quicker resolution of the configuration's boundary layer and flow field and by limiting the number of grid re-adaptations. The cell size specification calculation was applied to a variety of configurations ranging from axisymmetric to complex three-dimensional configurations. Representative grids are shown for the Space Shuttle and the Langley Lifting Body (HL-20).

Alter, Stephen J.↗
NASA NTRS1990

Materials with periodic internal structure: Computation based on homogenization and comparison with experiment

The combination of thermal and mechanical loading expected in practice means that constitutive equations of metal matrix composites must be developed which deal with time-independent and time-dependent irreversible deformation. Also, the internal state of composites is extremely complicated which underlines the need to formulate macroscopic constitutive equations with a limited number of state variables which represent the internal state at the micro level. One available method for calculating the macro properties of composites in terms of the distribution and properties of the constituent materials is the method of homogenization whose formulation is based on the periodicity of the substructure of the composite. A homogenization procedure was developed which lends itself to the use of the finite element procedure. The efficiency of these procedures, to determine the macroscopic properties of a composite system from its constituent properties, was demonstrated utilizing an aluminum plate perforated by directionally oriented slits. The selection of this problem is based on the fact that, extensive experimental results exist, the macroscopic response is highly anisotropic, and that the slits provide very high stress gradients which severely test the effectiveness of the computational procedures. Furthermore, both elastic and plastic properties were investigated so that the application to practical systems with inelastic deformation should be able to proceed without difficulty. The effectiveness of the procedures was rigorously checked against experimental results and with the predictions of approximate calculations. Using the computational results it is illustrated how macroscopic constitutive equations can be expressed in forms of the elastic and limit load behavior.

Jansson, S.↗
DOE OSTI2023

Overview of a Methodology for Calculating the A Priori Scan Minimum Detectable Concentration for Post-Processed Radiological Surveys (Final Report) (Rev.1)

Increased continuous data collection using automated data loggers and autonomous radiological survey devices or vehicles has introduced a need for corresponding guidance and statistical techniques for data that are collected without surveyor vigilance. This report presents a method for calculating the a priori scan minimum detectable concentrations (MDCs) for surveys performed without vigilance similar to methods described in the Multi-Agency Radiation Survey and Site Investigation Manual, NUREG-1507, and NUREG/CR-6364. A priori scan MDCs are calculated during survey planning to ensure that survey parameters (e.g., scanning speed, scanning altitude, detector geometry) will lead to collecting data in which potentially contaminated areas can be detected when data are processed after the survey, within acceptable statistical error probabilities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

This article describes a method for calculating higher order or nonadiabatic corrections in Born–Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner–Weyl correspondence to map nuclear operators into functions on the classical phase space and the Moyal star product to represent operator multiplication on those functions. These are explained in the body of the paper. The result is a power series in κ 2 , where κ = (m/M)1/4 is the usual Born–Oppenheimer parameter. The lowest order term is the usual Born–Oppenheimer approximation, while higher order terms are nonadiabatic corrections. These are needed in calculations of electronic currents, momenta, and densities. The separation of nuclear and electronic degrees of freedom takes place in the context of the exact symmetries (for an isolated molecule) of translations and rotations, and these, especially translations, are explicitly incorporated into our discussion. This article presents an independent derivation of the Moyal expansion in molecular Born–Oppenheimer theory. Here, we show how electronic currents and momenta can be calculated within the framework of Moyal perturbation theory; we derive the transformation laws of the electronic Hamiltonian, the electronic eigenstates, and the derivative couplings under translations; we discuss in detail the rectilinear motion of the molecular center of mass in the Born–Oppenheimer representation; and we show how the elimination of the translational components of the derivative couplings leads to a unitary transformation that has the effect of exactly separating the translational degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Analysis of the tapered slot antenna

A method for calculating the radiation pattern of end-fire tapered slot antennas with or without dielectric substrate is presented. The method involves a two-step procedure: (1) determine the field distribution of a traveling wave along the tapered slot, and (2) compute the radiation from this slot field by using the half-plane Green's function to account for termination effects. Acceptable estimates of the slot field usually can be obtained from a stepped approximation to the tapered geometry. The method has been verified by comparisons to measured patterns for various dielectric substrates and antenna dimensions. However, the effect of lateral truncation has not yet been successfully modeled. Experimental patterns showing this effect are presented.

Janaswamy, Ramakrishna↗
NASA NTRS1991

Extended Rayleigh-Fano theory and its application to grating polarization

A simple method of calculating the degree of polarization of light diffracted by a grating having shallow grooves and finite conductivity is developed by extending the Rayleigh-Fano theory. Its validity is examined by comparing the computed degree of polarization with experimental data obtained in the visible and vacuum ultraviolet for the +/- 1st and -2nd orders of Al- and Au-coated blazed gratings and holographic gratings used in the specific mountings. The calculations are in good agreement with the observed polarization behavior of the gratings, verifying the usefulness of the present method.

Koike, Masato↗
NASA NTRS1941

The calculation of span LCAD distributions of swept-back wings

Span load distributions of swept-back wings have been calculated. The method used was to replace the wing with a bound vortex at the quarter-chord line and to calculate the downwash due to the system of bound and trailing vortices to conform at the three-quarter-chord line to the slope of the flat-plate wing surface. Results are given for constant-chord and 5:1 tapered plan forms, for sweep-back angles of 0 degrees, 30 degrees, and 45 degrees, and for aspect ratios of 3, 6, and 9. Some comments on the stalling of swept-back wings are included.

Mutterperl, William↗
NASA NTRS2016

Vii. New Kr IV - VII Oscillator Strengths and an Improved Spectral Analysis of the Hot, Hydrogen-deficient Do-type White Dwarf RE 0503-289

For the spectral analysis of high-resolution and high signal-to-noise (SN) spectra of hot stars, state-of-the-art non-local thermodynamic equilibrium (NLTE) model atmospheres are mandatory. These are strongly dependent on the reliability of the atomic data that is used for their calculation. Aims. New Krivvii oscillator strengths for a large number of lines enable us to construct more detailed model atoms for our NLTEmodel-atmosphere calculations. This enables us to search for additional Kr lines in observed spectra and to improve Kr abundance determinations. Methods. We calculated Krivvii oscillator strengths to consider radiative and collisional bound-bound transitions in detail in our NLTE stellar-atmosphere models for the analysis of Kr lines that are exhibited in high-resolution and high SN ultraviolet (UV)observations of the hot white dwarf RE 0503.

Rauch, T.↗
DOE OSTI2025

A Novel Approach to Fast Calculation of High-Order Q-Cumulants

The method of Q-cumulants has been shown as a powerful tool to study the fine details of the azimuthal anisotropies in high-energy nucleus-nucleus collisions. A new method for the fast calculation of arbitrary order Q-cumulant $v_{n}\{2k\}$ values, based on the partition of a non-negative integer l $\le$ m for calculation of the 2m-particle azimuthal correlations is presented in this paper. Unlike the standard Q-cumulants method in which the calculation of high-order multi-particle calculations is impractical, the newly proposed method enables easy calculation. The validity of the method is proven via a toy model that uses the elliptic power distribution to simulate anisotropic emission of particles. The method enables the study of fine details of the $v_{2}$ distribution, such as higher-order central moments of the $v_{2}$ distribution, as well as the hydrodynamic behavior of the Quark-Gluon Plasma.

FOS: Physical sciences↗
DOE OSTI2024

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2013

Estimating the Properties of Hard X-Ray Solar Flares by Constraining Model Parameters

We wish to better constrain the properties of solar flares by exploring how parameterized models of solar flares interact with uncertainty estimation methods. We compare four different methods of calculating uncertainty estimates in fitting parameterized models to Ramaty High Energy Solar Spectroscopic Imager X-ray spectra, considering only statistical sources of error. Three of the four methods are based on estimating the scale-size of the minimum in a hypersurface formed by the weighted sum of the squares of the differences between the model fit and the data as a function of the fit parameters, and are implemented as commonly practiced. The fourth method is also based on the difference between the data and the model, but instead uses Bayesian data analysis and Markov chain Monte Carlo (MCMC) techniques to calculate an uncertainty estimate. Two flare spectra are modeled: one from the Geostationary Operational Environmental Satellite X1.3 class flare of 2005 January 19, and the other from the X4.8 flare of 2002 July 23.We find that the four methods give approximately the same uncertainty estimates for the 2005 January 19 spectral fit parameters, but lead to very different uncertainty estimates for the 2002 July 23 spectral fit. This is because each method implements different analyses of the hypersurface, yielding method-dependent results that can differ greatly depending on the shape of the hypersurface. The hypersurface arising from the 2005 January 19 analysis is consistent with a normal distribution; therefore, the assumptions behind the three non- Bayesian uncertainty estimation methods are satisfied and similar estimates are found. The 2002 July 23 analysis shows that the hypersurface is not consistent with a normal distribution, indicating that the assumptions behind the three non-Bayesian uncertainty estimation methods are not satisfied, leading to differing estimates of the uncertainty. We find that the shape of the hypersurface is crucial in understanding the output from each uncertainty estimation technique, and that a crucial factor determining the shape of hypersurface is the location of the low-energy cutoff relative to energies where the thermal emission dominates. The Bayesian/MCMC approach also allows us to provide detailed information on probable values of the low-energy cutoff, Ec, a crucial parameter in defining the energy content of the flare-accelerated electrons. We show that for the 2002 July 23 flare data, there is a 95% probability that Ec lies below approximately 40 keV, and a 68% probability that it lies in the range 7-36 keV. Further, the low-energy cutoff is more likely to be in the range 25-35 keV than in any other 10 keV wide energy range. The low-energy cutoff for the 2005 January 19 flare is more tightly constrained to 107 +/- 4 keV with 68% probability.

X-rays↗
NASA NTRS1991

A theoretical study of the low-lying states of Ti2 and Zr2

The low-lying states of Ti2 and the valence isoelectronic Zr2 are examined theoretically by means of a multireference configuration-interaction (MRCI) method. MRCI calculations demonstrate that two of the Zr2 states are very low-lying and that the resulting vertical excitation is consistent with the optical spectrum of Zr2. The ground state is predicted for Ti2 on the basis of valence correlation with the MRCI method and the average coupled-pair functional technique. Calculations of the inner-shell correlation effects are estimated and found to lower the 3Delta g state to a ground state, and another to a very low-lying state. The ground state of Ti2 is assigned to 3Delta g since it is lower than the other state at all levels of correlation and is derived from the same atomic asymptote. This conclusion is supported by the lack of an electron-spin resonance signal but contradicts the absence of subcomponents on the Raman spectral lines.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2023

Framework for phase transitions between the Maxwell and Gibbs constructions

By taking the nucleon-to-quark phase transition within a neutron star as an example, we present a thermodynamically consistent method to calculate the equation of state of ambient matter so that transitions that are intermediate to those of the familiar Maxwell and Gibbs constructions can be described. This method does not address the poorly known surface tension between the two phases microscopically (as, for example, in the calculation of the core pasta phases via the Wigner-Seitz approximation) but instead combines the local and global charge neutrality conditions characteristic of the Maxwell and Gibbs constructions, respectively. Overall charge neutrality is achieved by dividing the leptons to those that obey local charge neutrality (Maxwell) and those that maintain global charge neutrality (Gibbs). The equation of state is obtained by using equilibrium constraints derived from minimizing the total energy density. The results of this minimization are then used to calculate neutron star mass-radius curves, tidal deformabilities, equilibrium and adiabatic sound speeds, and nonradial g-mode oscillation frequencies for several intermediate constructions. Various quantities of interest transform smoothly from their Gibbs structures to those of Maxwell as the local-to-total electron ratio η, introduced to mimic the hadron-to-quark interface tension from 0 (Gibbs) to ∞ (Maxwell), is raised from 0 to 1. As a result, a notable exception is the g-mode frequency for the specific case of η = 1 for which a gap appears between the quark and hadronic branches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Analysis of spin frustration in an Fe III 7 cluster using a combination of computational, experimental, and magnetostructural correlation methods

The synthesis, structure, and magnetic properties are reported for [Fe 7 O 3 (O 2 C t Bu) 9 (mda) 3 (H 2 O) 3 ] ( 1 ), where mdaH 2 is N -methyldiethanolamine. 1 was prepared from the reaction of [Fe 3 O(O 2 C t Bu) 6 (H 2 O) 3 ](NO 3 ) with mdaH 2 in a 1:~3 ratio in MeCN. The core of 1 consists of a central octahedral Fe III ion held within a non-planar Fe 6 loop by three μ 3 -O 2- and three μ 2 -RO - arms from the three mda 2- chelates. Variable-temperature dc and ac magnetic susceptibility studies revealed dominant antiferromagnetic coupling, leading to a ground state spin of S = 5 / 2 . The ground state was confirmed by a fit of magnetization data collected in the 0.1–7.0 T and 1.8–10.0 K ranges. The four Fe 2 pairwise exchange parameters ( J 1 - J 4 ) were estimated by independent methods: theoretical calculations using either broken symmetry energy differences (-46.3, -16.2, -3.9, and - 28.1 cm -1 , respectively) or Green’s function approximation methods (-41.4, -14.8, -13.2, and - 24.7 cm -1 ), and a magnetostructural correlation (MSC) previously developed for high nuclearity Fe III /O complexes (-39.5, -13.8, -6.7, and - 23.5 cm -1 ). Additionally, the J 1 - J 4 obtained from the MSC and theoretical methods were used with the program PHI to both simulate χ M T vs T as well as to serve as reasonable input values to fit the experimental data (-41.0, -11.4, -5.0, and - 27.3 cm -1 ). Analysis of the J ij led to identification of the spin frustration effects operative and the resultant spin vector alignments at each Fe III ion, thus allowing for the rationalization of the experimental ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗