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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Here we developed and implemented a method-independent, fully numerical, finite difference approach to calculating nuclear magnetic resonance shieldings, using gauge-including atomic orbitals. The resulting capability can be used to explore non-standard methods, given only the energy as a function of finite-applied magnetic fields and nuclear spins. For example, standard second-order Møller-Plesset theory (MP2) has well-known efficacy for 1H and 13C shieldings and known limitations for other nuclei such as 15N and 17O. It is, therefore, interesting to seek methods that offer good accuracy for 15N and 17O shieldings without greatly increased compute costs, as well as exploring whether such methods can further improve 1H and 13C shieldings. Using a small molecule test set of 28 species, we assessed two alternatives: κ regularized MP2 (κ-MP2), which provides energy-dependent damping of large amplitudes, and MP2.X, which includes a variable fraction, X, of third-order correlation (MP3). The aug-cc-pVTZ basis was used, and coupled cluster with singles and doubles and perturbative triples [CCSD(T)] results were taken as reference values. Our κ-MP2 results reveal significant improvements over MP2 for 13C and 15N, with the optimal κ value being element-specific. κ-MP2 with κ = 2 offers a 30% rms error reduction over MP2. For 15N, κ-MP2 with κ = 1.1 provides a 90% error reduction vs MP2 and a 60% error reduction vs CCSD. On the other hand, MP2.X with a scaling factor of 0.6 outperformed CCSD for all heavy nuclei. These results can be understood as providing renormalization of doubles amplitudes to partially account for neglected triple and higher substitutions and offer promising opportunities for future applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

The critical role of computational fluid dynamics in rotary-wing aerodynamics

The field of helicopter rotor aerodynamics is basically the study of unsteady aerodynamic flows in a rotating and translating coordinate system. Current trends in this field are briefly reviewed by examining recent advances in lifting-surface theory, wake modeling, panel methods, and finite-difference models. Examples are used to illustrate selected current methods and some indications of promising future directions are highlighted.

Davis, S. S.↗
NASA NTRS1992

A turbulence model for iced airfoils and its validation

A turbulence model based on the extension of the algebraic eddy viscosity formulation of Cebeci and Smith developed for two dimensional flows over smooth and rough surfaces is described for iced airfoils and validated for computed ice shapes obtained for a range of total temperatures varying from 28 to -15 F. The validation is made with an interactive boundary layer method which uses a panel method to compute the inviscid flow and an inverse finite difference boundary layer method to compute the viscous flow. The interaction between inviscid and viscous flows is established by the use of the Hilbert integral. The calculated drag coefficients compare well with recent experimental data taken at the NASA-Lewis Icing Research Tunnel (IRT) and show that, in general, the drag increase due to ice accretion can be predicted well and efficiently.

Shin, Jaiwon↗
NASA NTRS1992

A turbulence model for iced airfoils and its validation

A turbulence model based on the extension of the algebraic eddy viscosity formulation of Cebeci and Smith developed for two-dimensional flows over smooth and rough surfaces is described for iced airfoils and validated for computed ice shapes obtained for a range of total temperatures varying from 28 to -15 F. The validation is made with an interactive boundary layer method which uses a panel method to compute the inviscid flow and an inverse finite difference boundary layer method to compute the viscous flow. The interaction between inviscid and viscous flows is established by the use of the Hilbert integral. The calculated drag coefficients compare well with recent experimental data taken at the NASA-Lewis Icing Research Tunnel (IRT) and show that, in general, the drag increase due to ice accretion can be predicted well and efficiently.

Shin, Jaiwon↗
NASA NTRS1996

Sonic Boom Ocean Penetration: Noise Metric Comparison and Initial Focusing Results

The purpose of the present research is to determine the impact by sonic boom noise penetration into the ocean. Since the 1994 LaRC High Speed Research Program Sonic Boom Workshop several new results have been obtained. This talk reviews these results, and emphasizes the two most important findings. The first major result is an improved understanding of the noise spectra of the penetrating sonic boom. It was determined that weighted sound exposure levels decrease with deeper ocean depths significantly faster than unweighted sound exposure levels. This is because low frequencies penetrate the ocean deeper than high frequencies. Several noise metrics were used including peak, SEL, C-SEL, A-SEL, and PLdB, and results are given for all. These results are important because they show that the sonic boom noise impact on marine life a few meters below the ocean surface may be significantly lower using weighted sound levels than if one were to measure the impact using unweighted levels. The other major finding is the first estimate of the worst case peak levels produced by a penetrating sonic boom being focused by a sinusoidal ocean surface. The method of analysis chosen was computational, a time domain finite difference algorithm. The method is outlined and then example results are presented. For rounded sonic boom waveforms incident on a sinusoidal ocean surface, it is shown that the percentage increase or decrease in pressure is only occasionally larger than 10%, rarely 25%. These fluctuations indicate, under the assumptions already given, that any increase or decrease in sound level underwater due to focusing or defocusing should be small, less than 3 dB.

Sparrow, Victor W.↗
NASA NTRS1986

The Critical Role of Computational Fluid Dynamics in Rotary-Wing Aerodynamics

Helicopter rotor aerodynamics is basically the study of unsteady aerodynamic flows in a rotating and translating coordinate system. Current trends in this field are briefly reviewed by examining recent advances in lifting-surface theory, wake modeling, panel methods, and finite-difference models' Examples are used to illustrate selected current methods and some indications of promising future directions are highlighted.

Davis, Sanford S.↗
NASA NTRS1995

Application of essentially nonoscillatory methods to aeroacoustic flow problems

A finite-difference essentially nonoscillatory (ENO) method has been applied to several of the problems prescribed for the workshop sponsored jointly by the Institute for Computer Applications in Science and Engineering and by NASA Langley Research Center entitled 'Benchmark Problems in Computational Aeroacoustics'. The workshop focused on computational challenges specific to aeroacoustics. Among these are long-distance propagation of a short-wavelength disturbance, propagation of small-amplitude disturbances, and nonreflective boundary conditions. The shock capturing-capability inherent to the ENO method effectively eliminates oscillations near shock waves without the need to add and tune dissipation or filter terms. The method-of-lines approach allows the temporal and spatial operators to be chosen separately in accordance with the demands of a particular problem. The ENO method was robust and accurate for all problems in which the propagating wave was resolved with 8 or more points per wavelength. The finite-wave-model boundary condition, a local nonlinear acoustic boundary condition, performed well for the one-dimensional problems. The buffer-domain approach performed well for the two-dimensional test problem. The amplitude of nonphysical reflections were less than 1 percent of the exiting wave's amplitude.

Atkins, Harold L.↗
NASA NTRS1981

High order multi-grid methods to solve the Poisson equation

High order multigrid methods based on finite difference discretization of the model problem are examined. The following methods are described: (1) a fixed high order FMG-FAS multigrid algorithm; (2) the high order methods; and (3) results are presented on four problems using each method with the same underlying fixed FMG-FAS algorithm.

Schaffer, S.↗
DOE OSTI2024

Finite-frequency modeling of regional tropospheric infrasound using realistic atmospheres and terrain

Infrasonic waves have been observed to propagate to regional (greater than 15 km) distances through the troposphere. Infrasound propagation in the geometric acoustics approximation has shown that realistic terrain can scatter acoustic energy from tropospheric ducts; however, ray methods cannot intrinsically capture finite-frequency behavior such as diffraction. A two-dimensional finite-difference time-domain (FDTD) method has been developed to solve linearized equations for infrasound propagation with realistic terrain. Acoustic wave propagation over 100 km with both flat terrain and a Gaussian hill was first simulated in order to compare finite-frequency propagation with ray predictions. The effects of realistic terrain and atmospheres on infrasound signals from a 2012 surface explosion at the Utah Testing and Training Range are then investigated. Propagation through the troposphere is suggested by array processing results, but eigenrays are not predicted due to weak to nonexistent ducting conditions. FDTD modeling suggests that the inclusion of terrain and finite frequency effects helps explain much of the observed signal in a realistic scenario. Furthermore, these results suggest that geometric acoustics may underestimate propagation through the troposphere, and that recorded waveforms at regional distances may be noticeably affected by terrain.

58 GEOSCIENCES↗
DOE OSTI2021

Dataset from: "Adjoint methods for quasisymmetry of vacuum fields on a surface"

Adjoint methods can speed up stellarator optimisation by providing gradient information more efficiently compared to finite-difference evaluations. Adjoint methods are herein applied to vacuum magnetic fields, with objective functions targeting quasisymmetry and a rotational transform value on a surface. To measure quasisymmetry, a novel way of evaluating approximate flux coordinates on a single flux surface without the assumption of a neighbourhood of flux surfaces is proposed. The shape gradients obtained from the adjoint formalism are evaluated numerically and verified against finite-difference evaluations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Inferring and evaluating satellite-based constraints on NO x emissions estimates in air quality simulations

Satellite observations of tropospheric NO 2 columns can provide top-down observational constraints on emissions estimates of nitrogen oxides (NO x ). Mass-balance-based methods are often applied for this purpose but do not isolate near-surface emissions from those aloft, such as lightning emissions. Here, we introduce an inverse modeling framework that couples satellite chemical data assimilation to a chemical transport model. In the framework, satellite-constrained emissions totals are inferred using model simulations with and without data assimilation in the iterative finite-difference mass-balance method. The approach improves the finite-difference mass-balance inversion by isolating the near-surface emissions increment. We apply the framework to separately estimate lightning and anthropogenic NO x emissions over the Northern Hemisphere for 2019. Using overlapping observations from the Ozone Monitoring Instrument (OMI) and the Tropospheric Monitoring Instrument (TROPOMI), we compare separate NO x emissions inferences from these satellite instruments, as well as the impacts of emissions changes on modeled NO 2 and O 3 . OMI inferences of anthropogenic emissions consistently lead to larger emissions than TROPOMI inferences, attributed to a low bias in TROPOMI NO 2 retrievals. Updated lightning NO x emissions from either satellite improve the chemical transport model's low tropospheric O 3 bias. The combined lighting and anthropogenic emissions updates improve the model's ability to reproduce measured ozone by adjusting natural, long-range, and local pollution contributions. Thus, the framework informs and supports the design of domestic and international control strategies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Adjoint methods for quasi-symmetry of vacuum fields on a surface

Adjoint methods can speed up stellarator optimisation by providing gradient information more efficiently compared with finite-difference evaluations. Adjoint methods are herein applied to vacuum magnetic fields, with objective functions targeting quasi-symmetry and a rotational transform value on a surface. Here to measure quasi-symmetry, a novel way of evaluating approximate flux coordinates on a single flux surface without the assumption of a neighbourhood of flux surfaces is proposed. The shape gradients obtained from the adjoint formalism are evaluated numerically and verified against finite-difference evaluations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1972

Computation of supersonic flow fields about bodies in coning motion using a shock-capturing finite-difference technique.

A numerical method for computing the nonlinear inviscid flow field surrounding a body performing coning motion is described. The method permits accurate computation of the aerodynamic moment due to one of the four motions characterizing an arbitrary nonplanar motion. Results of computations for a slender circular cone in coning motion are presented, and show good agreement with experiment for angles of attack up to twice the cone half angle. The computational results display significant departure of the side moment from the linear theory value with increasing angle of attack, but agree well with experimental measurements. This indicates that the initial nonlinear behavior of the aerodynamic moment is determined primarily by the inviscid flow.

Schiff, L. B.↗
NASA NTRS1977

A solution to the Navier-Stokes equations based upon the Newton Kantorovich method

An implicit finite difference scheme based on the Newton-Kantorovich technique was developed for the numerical solution of the nonsteady, incompressible, two-dimensional Navier-Stokes equations in conservation-law form. The algorithm was second-order-time accurate, noniterative with regard to the nonlinear terms in the vorticity transport equation except at the earliest few time steps, and spatially factored. Numerical results were obtained with the technique for a circular cylinder at Reynolds number 15. Results indicate that the technique is in excellent agreement with other numerical techniques for all geometries and Reynolds numbers investigated, and indicates a potential for significant reduction in computation time over current iterative techniques.

Davis, J. E.↗