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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Comprehensive Laboratory Measurements Resolving the LMM Dielectronic Recombination Satellite Lines in Ne-like Fe XVII Ions

We investigated experimentally and theoretically dielectronic recombination (DR) populating doubly excited configurations 3l3l¢ (LMM) in Fe XVII, the strongest channel for soft X-ray line formation in this ubiquitous species. We used two different electron beam ion traps and two complementary measurement schemes for preparing the Fe XVII samples and evaluating their purity, observing negligible contamination effects. This allowed us to diagnose the electron density in both EBITs. We compared our experimental resonant energies and strengths with those of previous independent work at a storage ring as well as those of configuration interaction, multiconfiguration Dirac–Fock calculations, and many-body perturbation theory. This last approach showed outstanding predictive power in the comparison with the combined independent experimental results. From these we also inferred DR rate coefficients, unveiling discrepancies from those compiled in the OPEN-ADAS and AtomDB databases.

Filipe Grilo↗
NASA NTRS1991

Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

New ab initio results and a double many-body expansion formalism have been used to parameterize a new FH2 potential energy surface with improved properties near the saddle point and in the region of long-range attraction. The functional form of the new surface includes dispersion forces by a double many-body expansion. Stationary point properties for the new surface are calculated along with the product-valley barrier maxima of vibrationally adiabatic potential curves for F + H2 - HF(nu-prime = 3) + H, F + HD - HF(nu-prime = 3) + D, and F + D2 - DF(nu-prime = 4) + D. The new surface should prove useful for studying the effect on dynamics of a low, early barrier with a wide, flat bend potential.

Lynch, Gillian C.↗
DOE OSTI2021

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Abstract Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Few-nucleon matrix elements in pionless effective field theory in a finite volume

Here, pionless effective field theory in a finite volume (FVEFT $\notπ$ ) is investigated as a framework for the analysis of multinucleon spectra and matrix elements calculated in lattice QCD (LQCD). By combining FVEFT π with the stochastic variational method, the spectra of nuclei with atomic number A ∈ {2, 3} are matched to existing finite-volume LQCD calculations at heavier-than-physical quark masses corresponding to a pion mass m $\notπ$ = 806 MeV , thereby enabling infinite-volume binding energies to be determined using infinite-volume variational calculations. Based on the variational wave functions that are constructed in this approach, the finite-volume matrix elements of various local operators are computed in FVEFT $\notπ$ and matched to LQCD calculations of the corresponding QCD operators in the same volume, thereby determining the relevant one- and two-body effective field theory counterterms and enabling an extrapolation of the LQCD matrix elements to infinite volume. As examples, the scalar, tensor, and axial matrix elements are considered, in addition to the magnetic moments and the isovector longitudinal momentum fraction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1960

Calculated Effects of Body Shape on the Bow-Shock Overpressures in the Far Field of Bodies in Supersonic Flow

A theory for the supersonic flow about bodies in uniform flight in a homogeneous medium is reviewed and an integral which expresses the effect of body shape upon the flow parameters in the far field is reduced to a form which may be readily evaluated for arbitrary body shapes. This expression is then used to investigate the effect of nose angle, fineness ratio, and location of maximum body cross section upon the far-field pressure jump across the bow-shock of slender bodies. Curves are presented showing the variation of the shock strength with each of these parameters. It is found that, for a wide variety of shapes having equal fineness ratios, the integral has nearly a constant value.

Lansing, Donald L.↗
DOE OSTI2022

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green’s function theory of band structure renormalization that incorporates localization and self-trapping. Here, we show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Application of local Lyapunov exponents to maneuver design and navigation in the three-body problem

Dynamical systems theory has recently been employed to design trajectories within the three-body problem for several missions. This research has applied one stability technique, the calculation of local Lyapunov exponents, to such trajectories. Local Lyapunov exponents give an indication of the effects that perturbations or maneuvers will have on trajectories over a specified time. A numerical comparison of local Lyapunov exponents was first made with the distance random perturbations traveled from a nominal trajectory, and the local Lyapunov exponents were found to correspond well with the perturbations that caused the greatest deviation from the nominal. This would allow them to be used as an indicator of the points where it would be important to reduce navigation uncertainties.

dynamical systems theory↗
NASA NTRS1973

Research on the sonic boom problem. Part 1: Second-order solutions for the flow field around slender bodies in supersonic flow for sonic boom analysis

A second-order theory for supersonic flow past slender bodies is presented. Through the introduction of characteristic coordinates as independent variables and the expansion procedure proposed by Lin and Oswatitsch, a uniformly valid solution is obtained for the whole flow field in the axisymmetric case and for far field in the general three-dimensional case. For distances far from the body the theory is an extension of Whitham's first-order solution and for the domain close to the body it is a modification of Van Dyke's second-order solution in the axisymmetric case. From the theory useful formulas relating flow deflections to the Whitham F-function are derived, which permits one to determine the sonic boom strength from wind tunnel measurements fairly close to the body.

Landahl, M.↗
NASA NTRS1959

Supersonic and Moment-of-Area Rules Combined for Rapid Zero-Lift Wave-Drag Calculations

The concepts of the supersonic area rule and the moment-of-area rule are combined to develop a new method for calculating zero-lift wave drag which is amenable to the use of ordinary desk calculators. The total zero-lift wave drag of a configuration is calculated by the new method as the sum of the wave drag of each component alone plus the interference between components. In calculating the separate contributions each component or pair of components is analyzed over the smallest allowable length in order to improve the convergence of the series expression for the wave drag. The accuracy of the present method is evaluated by comparing the total zero-lift wave-drag solutions for several simplified configurations obtained by the present method with solutions given by slender-body and linearized theory. The accuracy and computational time required by the present method are also evaluated relative to the supersonic area rule and the moment-of-area rule. The results of the evaluation indicate that total zero-lift wave-drag solutions for simplified configurations can be obtained by the present method which differ from solutions given by slender-body and linearized theory by less than 6 percent. This accuracy for simplified configurations was obtained from only nine terms of the series expression for the wave drag as a result of calculating the total zero-lift wave drag by parts. For the same number of terms these results represent an accuracy greater than that for solutions obtained by either of the two methods upon which the present method is based, except in a few isolated cases. For the excepted cases, solutions by the present method and the supersonic area rule are identical. Solutions by the present method are obtained in one fifth the computing time required by the supersonic area rule. This difference in computing time of course would be substantially reduced if the complete procedures for both methods were programmed on electronic computing machines.

Levy, Lionel L., Jr.↗
NASA NTRS1989

Flow of rarefied gases over two-dimensional bodies

A kinetic-theory analysis is made of the flow of rarefied gases over two-dimensional bodies of arbitrary curvature. The Boltzmann equation simplified by a model collision integral is written in an arbitrary orthogonal curvilinear coordinate system, and solved by means of finite-difference approximation with the discrete ordinate method. A numerical code is developed which can be applied to any two-dimensional submerged body of arbitrary curvature for the flow regimes from free-molecular to slip at transonic Mach numbers. Predictions are made for the case of a right circular cylinder.

Jeng, Duen-Ren↗
NASA NTRS2003

Application of local Lyapunov exponents to maneuver design and navigation in the three-body problem

Dynamical systems theory has recently been employed for several missions to design trajectories within the three-body problem. This research applied a stability technique, the calculation of local Lyapunov exponents, to such trajectories. Local Lyapunov exponents give an indication of the effects that perturbations or maneuvers will have on trajectories over a specified time.

local Lyapunov exponent design navigation three-bo↗
DOE OSTI2025

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Second-order Møller-Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but fails to be regular. On the other hand, the less well-known many-body version of Brillouin-Wigner perturbation theory has the reverse properties: it is regular but fails to be size-consistent when used with the standard MP partitioning. Consequently, its widespread use remains limited. In this work, we analyze the ways in which it is possible to use alternative non-MP partitions of the Hamiltonian to yield variants of BW2 that are size-consistent as well as regular. We show that there is a vast space of such BW2 theories and also show that it is possible to define a repartitioned BW2 theory from the ground state density alone, which regenerates the exact correlation energy. We also provide a general recipe for deriving regular, size-consistent, and size-extensive partitions from physically meaningful components, and we apply the result to small model systems. The scope of these results appears to further set the stage for a revival of BW2 in quantum chemistry.

Ab initio perturbation↗
DOE OSTI2025

Studying electroweak few-body observables in chiral effective field theory

The use of nuclei to study electroweak probes is becoming increasingly relevant experimentally. The success of dark matter and neutrino experiments strongly depends on the ability to control nuclear effects in order to extract the fundamental parameters associated with external probes. Therefore, reliable theoretical calculations of nuclear structure and reactions, with well-controlled errors, are crucial for the success of experimental efforts. Currently, chiral effective field theory ($\chi$EFT) coupled with {\it ab-initio} methods represents one of the best approaches that fulfills these requirements. To use this approach as a tool for studying fundamental physics, it is essential to validate it against experimental data for which the calculations are well under control, such as the elastic scattering of electrons on nuclei. In this proceeding, I will present recent developments in the fitting of electromagnetic currents derived using $\chi$EFT and the calculation of electromagnetic form factors of light nuclei. The results of these calculations demonstrate the strength of the theory in describing the interaction of nuclei with electromagnetic probes over a broad range of momentum transfers and highlight the robustness of $\chi$EFT for analyzing future experimental data aimed at extracting fundamental parameters.

Gnech, Alex [Old Dominion Univ., Norfolk, VA (Unit↗
NASA NTRS1975

Theory of Noise Generation from Moving Bodies with an Application to Helicopter Rotors

Several expressions for the determination of the acoustic field of moving bodies are presented. The analysis is based on the Ffowcs Williams-Hawkings equation. Applying some proposed criteria, one of these expressions is singled out for numerical computation of acoustic pressure signature. The compactness of sources is not assumed and the main results are not restricted by the observer position. The distinction between compact and noncompact sources on moving surfaces is discussed. Some thickness noise calculations of helicopter rotors and comparison with experiments are included which suggest this mechanism as the source of high-speed blade slap of rotors.

Farassat, F.↗
NASA NTRS1984

The statistical theory of the fracture of fragile bodies. Part 2: The integral equation method

It is demonstrated how with the aid of a bending test, the Weibull fracture risk function can be determined - without postulating its analytical form - by resolving an integral equation. The respective solutions for rectangular and circular section beams are given. In the first case the function is expressed as an algorithm and in the second, in the form of series. Taking into account that the cumulative fracture probability appearing in the solution to the integral equation must be continuous and monotonically increasing, any case of fabrication or selection of samples can be treated.

Kittl, P.↗
NASA NTRS1988

A comparison of theory and experiment for coupled rotor body stability of a bearingless rotor model in hover and forward flight

Seven cases were selected for correlation from a 1/5.86 Froude-scale experiment that examined several rotor designs which were being considered for full-scale flight testing as part of the Bearingless Main Rotor (BMR) program. The model rotor hub used in these tests consisted of back-to-back C-beams as flexbeam elements with a torque tube for pitch control. The first four cases selected from the experiment were hover tests which examined the effects on rotor stability of variations in hub-to-flexbeam coning, hub-to-flexbeam pitch, flexbeam-to-blade coning, and flexbeam-to-blade pitch. The final three cases were selected from the forward flight tests of optimum rotor configuration as defined during the hover test. The selected cases examined the effects of variations in forward speed, rotor speed, and shaft angle. Analytical results from Bell Helicopter Textron, Boeing Vertol, Sikorsky Aircraft, and the U.S. Army Aeromechanics Laboratory were compared with the data and the correlations ranged from poor-to-fair to fair-to-good.

Mirick, Paul H.↗