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DOE OSTI2020

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy

Simulations of excited state properties, such as spectral functions, are often computationally expensive and therefore not suitable for high-throughput modeling. As a proof of principle, here we demonstrate that graph-based neural networks can be used to predict the x-ray absorption near-edge structure spectra of molecules to quantitative accuracy. Specifically, the predicted spectra reproduce nearly all prominent peaks, with 90% of the predicted peak locations within 1 eV of the ground truth. Besides its own utility in spectral analysis and structure inference, our method can be combined with structure search algorithms to enable high-throughput spectrum sampling of the vast material configuration space, which opens up new pathways to material design and discovery.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Direct Observation of Coherent Longitudinal and Shear Acoustic Phonons in TaAs Using Ultrafast X-Ray Diffraction

Here, using femtosecond time-resolved x-ray diffraction, we investigated optically excited coherent acoustic phonons in the Weyl semimetal TaAs. The low symmetry of the (112) surface probed in our experiment enables the simultaneous excitation of longitudinal and shear acoustic modes, whose dispersion closely matches our simulations. We observed an asymmetry in the spectral line shape of the longitudinal mode that is notably absent from the shear mode, suggesting a time-dependent frequency chirp that is likely driven by photoinduced carrier diffusion. We argue on the basis of symmetry that these acoustic deformations can transiently alter the electronic structure near the Weyl points and support this with model calculations. Our study underscores the benefit of using off-axis crystal orientations when optically exciting acoustic deformations in topological semimetals, allowing one to transiently change their crystal and electronic structures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Vortex Structure of Head Bubble in Convective Cloud Starting Plume

Abstract A developing cumulus cloud (Cu) was modeled, and dynamic, thermodynamic, and microphysical properties of an ascending head bubble reproducing the upper part of a developing Cu were investigated. The data for analysis are taken from 10-m-resolution LES of trade wind Cu under BOMEX conditions. The detection of a rising bubble is carried out using wavelet filtering of the velocity fields and microphysical fields, while a low-frequency signal of the filtering is associated with the convective-scale structure of cloud. We substantiate and discuss the representation of the bubble as a vortex ring, and estimate the parameters of this vortex ring. The simplest Hill’s vortex was chosen as a model of a vortex ring inside cloud. Analytical approximations of the radial profiles of the vertical velocity and of conservative quantities (such as total water mixing ratio and liquid water potential temperature inside and outside the bubble) are obtained. The spatial structure of these quantities is investigated using analytical expressions. Analytical models for spatial distributions of liquid water content (LWC) and adiabatic fraction (AF) are also designed and analyzed. The results demonstrate the existence of a cloud core with high values of LWC and AF up to the height of 1800 m. The horizontally averaged value of the adiabatic fraction, calculated analytically using the Hill’s vortex concept, is evaluated as 0.39, which is the typical AF value in the upper parts of such Cu. The vertical profiles of different important quantities characterizing cloud structure are presented. The analysis performed in this study allows us to conclude that a rising vortex ring plays the dominating role in formation of the thermodynamic and microphysical structure of developing Cu. Significance Statement 1) Dynamic and thermodynamic fields of a developing cumulus cloud simulated by high-resolution LES with spectral bin microphysics are separated into convective and turbulent components by means of the wavelet technique. 2) The analysis of convective component of the cloud revealed the existence of a vortex ring at the developing stage of the cloud and evaluate its parameters. 3) The analysis performed in this study allows us to conclude that a rising vortex ring plays the important role in formation of the thermodynamic and microphysical structure of developing Cu. 4) The study provides a novel insight into the cloud–environment interaction. 5) The approximating equations describing the vortex ring can be usefully applied for developing new schemes of convective parameterization.

Meteorology & Atmospheric Sciences↗

DOE OSTI2020

Influence of Time and Frequency Domain Wave Forcing on the Power Estimation of a Wave Energy Converter Array

Industry-specific tools for analyzing and optimizing the design of wave energy converters (WECs) and associated power systems are essential to advancing marine renewable energy. This study aims to quantify the influence of phase information on the device power output of a virtual WEC array. We run the phase-resolving wave model FUNWAVE-TVD (Total Variation Diminishing) to generate directional waves at the PacWave South site offshore from Newport, Oregon, where future WECs are expected to be installed for testing. The two broad cases presented correspond to mean wave climates during warm months (March–August) and cold months (September–February). FUNWAVE-TVD time series of sea-surface elevation are then used in WEC-Sim, a time domain numerical model, to simulate the hydrodynamic response of each device in the array and estimate their power output. For comparison, WEC-Sim is also run with wave energy spectra calculated from the FUNWAVE-TVD simulations, which do not retain phase information, and with wave spectra computed using the phase-averaged model Simulating WAves Nearshore (SWAN). The use of spectral data in WEC-Sim requires a conversion from frequency to time domain by means of random superposition of wave components, which are not necessarily consistent because of the linear assumption implicit in this method. Thus, power response is characterized by multiple realizations of the wave climates.

13 HYDRO ENERGY↗

DOE OSTI2024

Modeling and simulations of hydrodynamic shocks in a plasma flowing across randomized ICF scale laser beams

High-energy laser beams interacting with flowing plasmas can produce a plasma response that leads to deflection of the beam, beam bending. Such beams have usually a speckle structure generated by optical smoothing techniques that reduce the spatial and temporal coherence in the laser field pattern. The cumulative plasma response from laser speckles slows down the velocity of the incoming flow by momentum conservation. For slightly super-sonic flow the cumulative plasma response to the ponderomotive force exerted by the beam speckle ensemble is the strongest, such that slowing down the flow to subsonic velocities leads eventually to the generation of a shock around the cross section of the beam. This scenario has been predicted theoretically and is confirmed here by our hydrodynamic simulations in two dimensions with speckled beams and in one dimension with a reduced model. The conditions of shock generation are given in terms of the ponderomotive pressure, speckle size and the flow velocity. The nonlinear properties of the shocks are analyzed using Rankine–Hugoniot relations. According to linear theory, temporally smoothed laser beams exhibit a higher threshold for shock generation. Numerical simulations with beams that are smoothed by spectral dispersion compare well with the linear theory results, diverging from those produced by beams with only a random phase plates in the nonlinear regime. The conditions necessary for shock generation and their effects on the laser plasma coupling in inertial confinement fusion (ICF) experiments are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1973

Uranium plasma radiates in the UV spectrum

Description of an experiment designed to produce and spectroscopically analyze a simulated gas core reactor plasma in the spectral range from 300 to 1300 A. The plasma was produced by focusing the radiation of a Q-spoiled ruby laser onto the flat surface of a pure U-238 specimen.

Williams, M. D.↗

NASA NTRS1979

Radiometric resolution for monitoring vegetation: How many bits are needed?

The significance of the various number of radiometric quantizing levels required for satellite monitoring of vegetation resources was evaluated by using in situ collected spectral reflectance data, an atmospheric radiative transfer simulation model, and a satellite sensor simulation model. Reflectance data were converted to radiance data; passed through a model atmosphere to an altitude of 706 km; and subsequently quantized at 16, 32, 64, 128, 256, and 512 digital count levels for Thematic Mapper bands TM3(0.63 - 0.69 microns) and TM4(0.76 - 0.90 microns). The simulated digital count data were regressed against the in situ biological data to quantify the relationship between quantizing levels.

Tucker, C. J.↗

NASA NTRS1981

Superrotation planetary atmospheres: Mechanical analogy, angular momentum budget and simulation of the spin up process

Superrotation rates observed in planetary atmospheres are analyzed based on the concept of a thermally driven zonally symmetric circulation. Specifically, how this superrotation is produced and maintained against the tendency for friction to oppose differential motions between the atmosphere and the underlying planet is addressed. The time evolution of a fluid leading from corotation under uniform heating to superrotation under globally nonuniform heating is simulated using a three dimensional zonally symmetric spectral model and Laplace transformation. The increased tendency toward geostrophy combined with the increase of surface pressure toward the poles (due to meridional mass transport), induces the atmosphere to subrotate temporarily at lower altitudes. The resulting viscous shear near the surface thus permits angular momentum to flow from the planet into the atmosphere where it propagates upwards and, combined with the change in moment of inertia, produces large superrotation rates at higher viscosities.

Mayr, H. G.↗

NASA NTRS1980

Radiometric resolution for monitoring vegetation - how many bits are needed

The number of radiometric quantizing levels required for satellite monitoring of vegetation resources was evaluated by using in situ collected spectral reflectance data, an atmospheric radiative transfer simulation model, and a satellite sensor simulation model. Reflectance data were converted to radiance data, passed through a model atmosphere to an altitude of 706 km, and subsequently quantized at 16, 32, 64, 128, 256 and 512 digital count levels for Thematic Mapper bands TM3 (0.63-0.69 microns) and TM4 (0.76-0.90 microns). The simulated digital count data were regressed against in situ biological data to quantify the relationship between quantizing levels. Results of the analysis demonstrated that solar zenith angle has an effect on the quantization equivalent change in reflectance, that 256 quantizing levels gave a 1-3% improvement per channel over 64 quantizing levels, and that 256 quantizing levels gave a 1% improvement per channel over 128 quantizing levels. No improvements were found for 256 versus 512 quantizing levels.

Tucker, C. J.↗

NASA NTRS1986

On the boundary treatment in spectral methods for hyperbolic systems

Spectral methods were successfully applied to the simulation of slow transients in gas transportation networks. Implicit time advancing techniques are naturally suggested by the nature of the problem. The correct treatment of the boundary conditions are clarified in order to avoid any stability restriction originated by the boundaries. The Beam and Warming and the Lerat schemes are unconditionally linearly stable when used with a Chebyshev pseudospectral method. Engineering accuracy for a gas transportation problem is achieved at Courant numbers up to 100.

Canuto, C.↗

NASA NTRS1987

Computer modelling of aluminum-gallium arsenide/gallium arsenide multilayer photovoltaics

The modeled cascade cells offer an alternative to conventional series cascade designs that require a monolithic intercell ohmic contact. Selective electrodes provide a simple means of fabricating three-terminal devices, which can be configured in complementary pairs to circumvent the attendant losses and fabrication complexities of intercell ohmic contacts. Moreover, selective electrodes allow incorporation of additional layers in the upper subcell which can improve spectral response and increase radiation tolerance. Realistic simulations of such cells operating under one-sun AMO conditions show that the seven-layer structure is optimum from the standpoint of beginning-of-life efficiency and radiation tolerance. Projected efficiencies exceed 26 percent. Under higher concentration factors, it should be possible to achieve efficiencies beyond 30 percent. However, to simulate operation at high concentration will require a model for resistive losses. Overall, these devices appear to be a promising contender for future space applications.

Wagner, Michael Broderick↗

NASA NTRS1987

On the boundary treatment in spectral methods for hyperbolic systems

Spectral methods were successfully applied to the simulation of slow transients in gas transportation networks. Implicit time advancing techniques are naturally suggested by the nature of the problem. The correct treatment of the boundary conditions is clarified in order to avoid any stability restriction originated by the boundaries. The Beam and Warming and the Lerat schemes are unconditionally linearly stable when used with a Chebyshev pseudospectral method. Engineering accuracy for a gas transportation problem is achieved at Courant numbers up to 100.

Canuto, Claudio↗

NASA NTRS1988

Measurement of small temperature fluctuations at high average temperature

Both absolute and differential temperature measurements were simultaneously performed as a function of time for a pixel on a high-temperature, multi-spectral, spatially and temporally varying infrared target simulator. A scanning laser beam was used to maintain a pixel at an on-the-average constant temperature of 520 K. The laser refresh rate of up to 1 kHz resulted in small-amplitude temperature fluctuations with a peak-to-peak amplitude of less than 1 K. The experimental setup to accurately measure the differential and the absolute temperature as a function of time is described.

Scholl, James W.↗

NASA NTRS1991

A general weight matrix formulation using optimal control

Classical methods from optimal control theory are used in deriving general forms for neural network weights. The network learning or application task is encoded in a performance index of a general structure. Consequently, different instances of this performance index lead to special cases of weight rules, including some well-known forms. Comparisons are made with the outer product rule, spectral methods, and recurrent back-propagation. Simulation results and comparisons are presented.

Farotimi, Oluseyi↗

NASA NTRS1992

Stochastic acceleration of electrons. I - Effects of collisions in solar flares

Stochastic acceleration of thermal electrons to nonrelativistic energies is studied under solar flare conditions. We show that, in turbulent regions, electron-whistler wave interactions can result in the acceleration of electrons in times comparable to or shorter than the Coulomb collision time. The kinetic equation describing the evolution of the electron energy distribution including stochastic acceleration by whistlers and energy loss via Coulomb interactions is solved for an initial thermal electron energy spectrum. In general, the shape of the resulting electron distributions are characterized by the energy E(c) where systematic energy gain by turbulence equals energy loss due to Coulomb collisions. For energies less than E(c), the spectra are steep (quasi-thermal) whereas above E(c), the spectra are power laws. We find that hard X-ray spectra computed using the electron distributions obtained from our numerical simulations are able to explain the complex spectral shapes and variations observed in impulsive hard X-ray bursts. In particular, we show that the gradual steepening observed by Lin et al. (1981) could be due to a systematic increase in the density of the plasma (due to evaporation) and the increasing importance of collisions instead of the appearance of a superhot thermal component.

Hamilton, Russell J.↗

NASA NTRS1993

The three-point correlation function in an ensemble of three-dimensional simulations

We evaluate the three-point function in Fourier space for an ensemble of three-dimensional 128 exp 3 numerical simulations with initial power spectra characterized by spectral index n = +1, 0, -1, -2, -3, with no high-frequency cutoff and with cutoff k(c) = 16 or k(c) = 4. To remove dependences on scale and on time, we present results as the reduced amplitude Q in the hierarchical model as a function of the dimensionless variable kd(rms), where d(rms) is the mean square displacement of a particle from its initial position. For scale-free initial conditions, there is no evolution in Q. For initial conditions with a cutoff, Q evolves until the scale of the cutoff is in the nonlinear regime; the results afterwards are no different from those with no initial cutoff. The transition from quasi-linear to nonlinear regimes is followed. In the quasi-linear regime, our results agree well with gravitational perturbation theory predictions, including a marked dependence on the shape of the configuration. In the nonlinear regime, the value of Q for scale-invariant initial conditions is remarkably independent of evolution epoch, of scale, and of configuration shape, and depends on spectral index roughly as Q = 3/(3 + n).

Fry, J. N.↗

NASA NTRS1999

Two-Dimensional Fourier Transform Applied to Helicopter Flyover Noise

A method to separate main rotor and tail rotor noise from a helicopter in flight is explored. Being the sum of two periodic signals of disproportionate, or incommensurate frequencies, helicopter noise is neither periodic nor stationary, but possibly harmonizable. The single Fourier transform divides signal energy into frequency bins of equal size. Incommensurate frequencies are therefore not adequately represented by any one chosen data block size. A two-dimensional Fourier analysis method is used to show helicopter noise as harmonizable. The two-dimensional spectral analysis method is first applied to simulated signals. This initial analysis gives an idea of the characteristics of the two-dimensional autocorrelations and spectra. Data from a helicopter flight test is analyzed in two dimensions. The test aircraft are a Boeing MD902 Explorer (no tail rotor) and a Sikorsky S-76 (4-bladed tail rotor). The results show that the main rotor and tail rotor signals can indeed be separated in the two-dimensional Fourier transform spectrum. The separation occurs along the diagonals associated with the frequencies of interest. These diagonals are individual spectra containing only information related to one particular frequency.

Santa Maria, Odilyn L.↗

NASA NTRS1999

Two-Dimensional Fourier Transform Analysis of Helicopter Flyover Noise

A method to separate main rotor and tail rotor noise from a helicopter in flight is explored. Being the sum of two periodic signals of disproportionate, or incommensurate frequencies, helicopter noise is neither periodic nor stationary. The single Fourier transform divides signal energy into frequency bins of equal size. Incommensurate frequencies are therefore not adequately represented by any one chosen data block size. A two-dimensional Fourier analysis method is used to separate main rotor and tail rotor noise. The two-dimensional spectral analysis method is first applied to simulated signals. This initial analysis gives an idea of the characteristics of the two-dimensional autocorrelations and spectra. Data from a helicopter flight test is analyzed in two dimensions. The test aircraft are a Boeing MD902 Explorer (no tail rotor) and a Sikorsky S-76 (4-bladed tail rotor). The results show that the main rotor and tail rotor signals can indeed be separated in the two-dimensional Fourier transform spectrum. The separation occurs along the diagonals associated with the frequencies of interest. These diagonals are individual spectra containing only information related to one particular frequency.

SantaMaria, Odilyn L.↗