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At least 1,333 records · Page 74

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DOE OSTI2020

A Multi-Function AAA Algorithm Applied to Frequency-Dependent Line Modeling: Preprint

We present a new multi-input rational approximation algorithm (MIAAA) and illustrate its advantages respect to the popular Vector Fitting (VF) algorithm using examples of approximations of admittance matrices discussed in a very recent paper and by the creators of VF. We show that not only MIAAA outperforms VF in terms of achieving better accuracy using a smaller number of poles, but also has no numerical issues to achieve convergence. In contrast to VF, MIAA is not sensitive to the location of input sample points and it does not require good estimates for the location of the desired approximation poles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and surface structures of the metal, methane adsorption energy, and dissociation barrier are used to assess the functionals. A van der Waals corrected GGA functional (optPBE-vdW) and a metaGGA functional with van der Waals correction (MS PBEl-rVV10) are selected for ab initio molecular dynamics calculations of the sticking probability. Our results suggest that the use of these two functionals may lead to a better agreement with existing experimental results, thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2×1) surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1948

The Problem of Torsion in Prismatic Members of Circular Segmental Cross Section

The problem is solved by approximation, by setting up a function complying with the differential equation of the stress function, and determining the coefficients appearing in it in such a way that the boundary condition is fulfilled as nearly as possible. For the semicircle, for which the solution is known, the method yields very accurate values; the approximated stress distribution is in good agreement with the accurately computed distribution. Stress and strain measurements indicate that the approximate solution is in sufficiently exact agreement with reality for segmental cross sections.

Weigand, A.↗

NASA NTRS1988

Results of APL rain gauge network measurements in mid-Atlantic coast region and comparisons of distributions with CCIR models

In this effort are described cumulative rain rate distributions for a network of nine tipping bucket rain gauge systems located in the mid-Atlantic coast region in the vicinity of the NASA Wallops Flight Facility, Wallops Island, Virginia. The rain gauges are situated within a gridded region of dimensions of 47 km east-west by 70 km north-south. Distributions are presented for the individual site measurements and the network average for the year period June 1, 1986 through May 31, 1987. A previous six year average distribution derived from measurements at one of the site locations is also presented. Comparisons are given of the network average, the CCIR (International Radio Consultative Committee) climatic zone, and the CCIR functional model distributions, the latter of which approximates a log normal at the lower rain rate and a gamma function at the higher rates.

Goldhirsh, Julius↗

DOE OSTI2019

Status of free-energy representations for the homogeneous electron gas

Renewed interest in the homogeneous electron gas (HEG) has been stimulated by recent accurate simulations of it over a wide range of densities and temperatures. Those data, combined with known theoretical limits, have led to analytical representations of the free energy. Such a representation is, at least in principle, the complete HEG equation of state. The initial objective here is to establish that the two best representations of the simulation data and constraints are effectively the same in both functional form and accuracy of representation. The second objective is to disclose and delineate a significant difficulty. Despite their expected accuracy for the free energy, the underlying functional form is not adequate for derived thermodynamic properties. As an example, the specific heats obtained from the representations exhibit anomalies suggesting the need first for additional simulation data in critical regimes, then for refined fitting functions. Here, the existing representations are, however, almost certainly adequate for applications based on the free energy alone (e.g., density functional theory for warm dense matter). The third objective is to show that, despite their inability to provide a complete thermodynamic description of the HEG, the best analytical representations do provide a fully adequate exchange-correlation local density approximation for free energy density functional calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1982

Difference equation state approximations for nonlinear hereditary control problems

Discrete approximation schemes for the solution of nonlinear hereditary control problems are constructed. The methods involve approximation by a sequence of optimal control problems in which the original infinite dimensional state equation has been approximated by a finite dimensional discrete difference equation. Convergence of the state approximations is argued using linear semigroup theory and is then used to demonstrate that solutions to the approximating optimal control problems in some sense approximate solutions to the original control problem. Two schemes, one based upon piecewise constant approximation, and the other involving spline functions are discussed. Numerical results are presented, analyzed and used to compare the schemes to other available approximation methods for the solution of hereditary control problems.

Rosen, I. G.↗

NASA NTRS1984

Difference equation state approximations for nonlinear hereditary control problems

Rosen, I. G.↗

DOE OSTI2021

First-principles investigation of uranium mononitride (UN): Effect of magnetic ordering, spin-orbit interactions and exchange correlation functional

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys. Various properties of UN have been previously studied using different density functional theory (DFT) methodologies; however, there are still inconsistencies when it comes to the dynamical stability and defect properties of UN. We address these inconsistencies by studying the UN phonons and defect properties using DFT calculations employing two generalized gradient approximation (GGA) exchange-correlation functionals: PBE and AM05, with and without an added on-site Coulomb repulsion term (+U). Furthermore, we investigate the importance of spin-orbit coupling (SOC) when calculating the properties of UN. We use the different methodologies to determine the preference of UN to have antiferromagnetic (AFM) ordering, as seen in experiments, or ferromagnetic (FM) ordering of the uranium spins. We compare the crystallographic properties, density of states, the DFT X-ray photoelectron spectra and phonon dispersions calculated using the different methodologies. We demonstrate that GGA + U reproduces the AFM ordering in UN, but the crystal structure is dynamically unstable. We also show that magnetic ordering is important in finding the lowest energy defective structure, and that SOC has a distinct influence on the energy of the different uranium interstitial defects. Lastly, we discuss the point defect formation energies under U-rich and N-rich conditions, and the stoichiometric formation energies calculated with the different methodologies, providing insight into the observed tendency for forming hypostoichiometric UN.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Brownian motion of a plasma crystal

The dynamics of a plasma crystal under the action of random external forces is considered. The pair correlation functions of the particle displacements are calculated in the harmonic approximation by using the Langevin equations. The case of a planar hexagonal lattice is analyzed in more detail. Analogues of the Van Hove singularities in the spectral densities are discovered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1975

An examination of the adiabatic approximation in cosmic ray propagation theory

A theory for the pitch-angle scattering of cosmic rays in a turbulent magnetic field can be derived from first principles by applying both the quasi-linear and adiabatic approximations to the master equation for the ensemble averaged distribution function. A proof of the failure of these approximations, taken together, is given. Some predictions of the quasi-linear theory, are given. New wave-like propagation modes have been discovered.

Scudder, J.↗

NASA NTRS1987

Io: Comparison of photometric scans produced by the Minnaert and Hapke functions

Experience has shown that the empirical Minnaert function is a very useful approximation to real photometric behavior near opposition (phase angle = 0), but that in general it cannot accurately model photometric scans across the face of even a homogeneous planet at higher phase angles. Given recent work on fitting the rigorous Hapke function to Voyager data for Io, we can test to what degree the Minnaert function breaks down in the case of Ionian materials by comparing photometric scans produced by the two approaches. At phase angles 2, 20, 30, 60, and 90 deg, we have computed scans of the reflectance along the photometric equator and mirror meridian that would be expected for a homogeneous planet whose surface obeys Hapke's law. The values used for the Hapke parameters omega(0), h, g, and bar-theta were derived for Io by Simonelli and Veverka in both the Voyager narrow angle camera violet filter and orange filter. Each calculated Hapke scan is compared with the corresponding scan predicted by Minnaert's law for various values of the Minnaert limb-darkening parameter k. For a Minnaert scan at a particular k, the value of the reflectance parameter B(0) is arbitrarily chosen so that the Minnaert and Hapke scans coincide at the so-called specular point (the point where the photometric equator and mirror meridian intersect). The violet filter photometric scans that result from this process are shown. Results indicate that the empirical Minnaert function, while not a perfect model of real photometric behavior, does provide a very useful parameterization of limb darkening at phase angles out to 90 deg, and is especially useful near opposition.

Simonelli, Damon P.↗

DOE OSTI2022

Electron scattering on A = 3 nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on 3 He and 3 H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of 3 He, and the inclusive cross sections of both 3 He and 3 H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. Here, we also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Electron scattering on ${\mathbf{A=3}}$ nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of $^3$He, and the inclusive cross sections of both $^3$He and $^3$H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. We also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1991

Test functions for the moment method which yield the minimum mean square error

The method of moments has found extensive applications in the solution of a wide class of electromagnetic problems. Additionally, there are a number of basis functions which have found favor and with them different types of testing methods. This work examines the selection of test functions, given a selected set of basis functions, which serve to minimize the mean square error. These test functions will guarantee equal or lesser error compared with any other test function. Additionally, these test functions provide a monotonic improvement of the approximation as the increase in the order of the system. Hence while these test functions require the application of the differential or integral operator one additional time, they provide an absolute lower bound to the mean square error in the approximation and a means to systematically improve accuracy with each increase in the order of the unknowns.

Shamansky, H.↗

NASA NTRS1987

Efficient probabilistic fracture mechanics analysis

A systematic and efficient method for probabilistic fracture mechanics analysis is proposed. The method is based on a most-probable-point-locus concept. The locus is obtained iteratively where the initial locus is determined using the linear approximation of the service life N(X) function about the mean values of the random variables X. Linear and quadratic approximations of N(X) are established locally at the most probable points, and the reliability analysis methods are used to compute the cumulative probabilities. By using two examples, the proposed method is demonstrated to be efficient and accurate. One example involved a random loading and N(X) was computed using cycle-by-cycle integration. The method is general and can be applied to other performance functions. It is particularly suitable when the computation of the performance function is time consuming such that Monte Carlo simulation is prohibitively costly.

Wu, Y.-T.↗

NASA NTRS1989

Gravitation- And Conduction-Driven Melting In A Sphere

Simplifying assumptions lead to approximate closed-form solution. Theoretical paper discusses melting of solid sphere in spherical container. Develops mathematical model of melting process, based in part on simplifying assumptions like those used in theories of lubrication and film condensation. Resulting equation for melting speed as function of melting distance solved approximately in closed form.

Bahrami, Parviz A.↗

NASA NTRS1991

A thermal/nonthermal approach to solar flares

An approach for modeling solar flare high-energy emissions is developed in which both thermal and nonthermal particles coexist and contribute to the radiation. The thermal/nonthermal distribution function is interpreted physically by postulating the existence of DC sheets in the flare region. The currents then provide both primary plasma heating through Joule dissipation, and runaway electron acceleration. The physics of runaway acceleration is discussed. Several methods are presented for obtaining approximations to the thermal/nonthermal distribution function, both within the current sheets and outside of them. Theoretical hard x ray spectra are calculated, allowing for thermal bremsstrahlung from the heated plasma electrons impinging on the chromosphere. A simple model for hard x ray images of two-ribbon flares is presented. Theoretical microwave gyrosynchrotron spectra are calculated and analyzed, uncovering important new effects caused by the interplay of thermal and nonthermal particles. The theoretical spectra are compared with observed high resolution spectra of solar flares, and excellent agreement is found, in both hard x rays and microwaves. The future detailed application of this approach to solar flares is discussed, as are possible refinements to this theory.

Benka, Stephen G.↗

NASA NTRS1992

Electromagnetic scattering by coated convex surfaces and wedges simulated by approximate boundary conditions

Asymptotic/high-frequency solutions are developed for analyzing the non-specular scattering mechanisms associated with coated convex surfaces and edges simulated by approximate boundary conditions. In particular, the standard impedance boundary conditions (SIBC's) and the second order generalized impedance boundary conditions (GIBC's) are employed for a characterization of the edge diffraction, creeping wave, and surface diffracted wave contributions. To study the creeping wave and surface diffracted wave mechanisms, rigorous UTD (uniform geometrical theory of diffraction) diffraction coefficients are developed for a convex coated cylinder simulated with SIBC's and GIBC's. The ray solutions obtained remain valid in the transition region and reduce uniformly to those in the deep lit and shadow regions. A uniform asymptotic solution is also presented for observations in the close vicinity of the cylinder. The diffraction coefficient for a convex cylinder are obtained via a generalization of the corresponding ones of the circular cylinder. To validate the asymptotic/high-frequency solution, integral equations are derived for both E and H-polarization and solved numerically using the method of moments. Results are presented for a single and three layered coated convex cylinder. Some insights are also provided on the accuracy of the employed GIBC's versus SIBC's for application to curved surfaces. To characterize the scattering by impedance wedges illuminated at skew incidence, diffraction coefficients are derived from an approximate solution of the governing functional difference equations. This solution exactly recovers the known ones for an impedance half plane or an arbitrary wedge at normal incidence, and to validate it for other wedge angles, a moment method code was used. Finally, to test the usefulness of the approximate skew incidence impedance wedge diffraction coefficient for three dimensional structures, equivalent currents are derived in the context of the physical theory of diffraction (PTD) for a finite length impedance wedge of arbitrary internal angles. These are incorporated in a standard general purpose PTD code and results are presented for a number of different impedance structures.

Syed, H. H.↗