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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

The aqueous proton is a common and long-studied species in chemistry, yet there is currently intense interest devoted to understanding its hydration structure and transport dynamics. Typically described in terms of two limiting structures observed in gas-phase clusters, the Zundel H 5 O 2 + and Eigen H 9 O 4 + ions, the aqueous structure is less clear due to the heterogeneity of hydrogen bonding environments and room-temperature structural fluctuations in water. The linear infrared (IR) spectrum, which reports on structural configurations, is challenging to interpret because it appears as a continuum of absorption, and the underlying vibrational modes are strongly anharmonically coupled to each other. Recent two-dimensional IR (2D IR) experiments presented strong evidence for asymmetric Zundel-like motifs in solution, but true structure–spectrum correlations are missing and complicated by the anharmonicity of the system. In this study, we employ high-level vibrational self-consistent field/virtual state configuration interaction calculations to demonstrate that the 2D IR spectrum reports on a broad distribution of geometric configurations of the aqueous proton. We find that the diagonal 2D IR spectrum around 1200 cm –1 is dominated by the proton stretch vibrations of Zundel-like and intermediate geometries, broadened by the heterogeneity of aqueous configurations. There is a wide distribution of multidimensional potential shapes for the proton stretching vibration with varying degrees of potential asymmetry and confinement. In conclusion, we find specific cross peak patterns due to aqueous Zundel-like species. These studies provide clarity on highly debated spectral assignments and stringent spectroscopic benchmarks for future simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

MAGNETIC ENERGY CASCADE IN SPHERICAL GEOMETRY. I. THE STELLAR CONVECTIVE DYNAMO CASE

We present a method to characterize the spectral transfers of magnetic energy between scales in simulations of stellar convective dynamos. The full triadic transfer functions are computed thanks to analytical coupling relations of spherical harmonics based on the Clebsch-Gordan coefficients. The method is applied to mean field {alpha}{Omega} dynamo models as benchmark tests. From a physical standpoint, the decomposition of the dynamo field into primary and secondary dynamo families proves very instructive in the {alpha}{Omega} case. The same method is then applied to a fully turbulent dynamo in a solar convection zone, modeled with the three-dimensional MHD Anelastic Spherical Harmonics code. The initial growth of the magnetic energy spectrum is shown to be non-local. It mainly reproduces the kinetic energy spectrum of convection at intermediate scales. During the saturation phase, two kinds of direct magnetic energy cascades are observed in regions encompassing the smallest scales involved in the simulation. The first cascade is obtained through the shearing of the magnetic field by the large-scale differential rotation that effectively cascades magnetic energy. The second is a generalized cascade that involves a range of local magnetic and velocity scales. Non-local transfers appear to be significant, such that the net transfers cannot be reduced to the dynamics of a small set of modes. The saturation of the large-scale axisymmetric dipole and quadrupole is detailed. In particular, the dipole is saturated by a non-local interaction involving the most energetic scale of the magnetic energy spectrum, which points to the importance of the magnetic Prandtl number for large-scale dynamos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Reconstruction of a broadband spectrum of Alfvénic fluctuations

Alfvénic fluctuations in the solar wind exhibit a high degree of velocities and magnetic field correlations consistent with Alfvén waves propagating away and toward the Sun. Two remarkable properties of these fluctuations are the tendencies to have either positive or negative magnetic helicity (–1 ≤ σ {sub m} ≤ +1) associated with either left- or right- topological handedness of the fluctuations and to have a constant magnetic field magnitude. This paper provides, for the first time, a theoretical framework for reconstructing both the magnetic and velocity field fluctuations with a divergence-free magnetic field, with any specified power spectral index and normalized magnetic- and cross-helicity spectrum field fluctuations for any plasma species. The spectrum is constructed in the Fourier domain by imposing two conditions—a divergence-free magnetic field and the preservation of the sense of magnetic helicity in both spaces—as well as using Parseval's theorem for the conservation of energy between configuration and Fourier spaces. Applications to the one-dimensional spatial Alfvénic propagation are presented. The theoretical construction is in agreement with typical time series and power spectra properties observed in the solar wind. The theoretical ideas presented in this spectral reconstruction provide a foundation for more realistic simulations of plasma waves, solar wind turbulence, and the propagation of energetic particles in such fluctuating fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Efficient Measurement-Driven Eigenenergy Estimation with Classical Shadows

Quantum algorithms exploiting real-time evolution under a target Hamiltonian have demonstrated remarkable efficiency in extracting key spectral information. However, the broader potential of these methods, particularly beyond ground-state calculations, is underexplored. In this work, we introduce the framework of multiobservable dynamic mode decomposition (MODMD), which combines the observable dynamic mode decomposition (DMD), a measurement-driven eigensolver tailored for near-term implementation, with classical shadow tomography. MODMD leverages random scrambling in the classical shadow technique to construct, with exponentially reduced resource requirements, a signal subspace that encodes rich spectral information. Notably, we replace typical Hadamard-test circuits with a protocol designed to predict low-rank observables, thereby broadening the use of classical shadow tomography for predicting many low-rank observables. We establish theoretical guarantees on the spectral approximation from MODMD, taking into account distinct sources of error. In the ideal case, we prove that the spectral error scales as exp (−Δ⁢𝐸⁢𝑡 max ), where Δ⁢𝐸 is the Hamiltonian spectral gap and 𝑡 max is the maximal simulation time. This analysis provides a rigorous justification of the rapid convergence observed across simulations. To demonstrate the utility of our framework, we consider its application to fundamental tasks, such as determining the low-lying, i.e., ground or excited, energies of representative many-body systems. Our work paves the path for efficient designs of measurement-driven algorithms on near-term and early fault-tolerant quantum devices.

quantum algorithms & computation↗
DOE OSTI2021

Random circuit block-encoded matrix and a proposal of quantum LINPACK benchmark

The LINPACK benchmark reports the performance of a computer for solving a system of linear equations with dense random matrices. Although this task was not designed with a real application directly in mind, the LINPACK benchmark has been used to define the list of TOP500 supercomputers since the debut of the list in 1993. We propose that a similar benchmark, called the quantum LINPACK benchmark, could be used to measure the whole machine performance of quantum computers. The success of the quantum LINPACK benchmark should be viewed as the minimal requirement for a quantum computer to perform a useful task of solving linear algebra problems, such as linear systems of equations. We propose an input model called the Random Circuit Block-Encoded Matrix (RACBEM), which is a proper generalization of a dense random matrix in the quantum setting. The RACBEM model is efficient to be implemented on a quantum computer and can be designed to optimally adapt to any given quantum architecture, with relying on a black-box quantum compiler. Besides solving linear systems, the RACBEM model can be used to perform a variety of linear algebra tasks relevant to many physical applications, such as computing spectral measures, time series generated by a Hamiltonian simulation, and thermal averages of the energy. We implement these linear algebra operations on IBM Q quantum devices as well as quantum virtual machines, and demonstrate their performance in solving scientific computing problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Isovector charges of the nucleon from 2+1-flavor QCD with clover fermions

Here, we present high-statistics estimates of the isovector charges of the nucleon from four 2 + 1-flavor ensembles generated using Wilson-clover fermions with stout smearing and tree-level tadpole improved Symanzik gauge action at lattice spacings 𝑎 ≈ 0.127 and 0.09 fm and with 𝑀 𝜋 ≈ 280 and 170 MeV. The truncated solver method with bias correction and the coherent source sequential propagator construction are used to cost-effectively achieve 𝑂⁡(1⁢0 5 ) measurements on each ensemble. Using these data, the analysis of two-point correlation functions is extended to include four states in the fits, and of three-point functions to three states. Control over excited-state contamination in the calculation of the nucleon mass, the mass gaps between excited states, and in the matrix elements is demonstrated by the consistency of estimates using this multistate analysis of the spectral decomposition of the correlation functions and from simulations of the three-point functions at multiple values of the source-sink separation. The results for all three charges, 𝑔 𝐴 , 𝑔 𝑆 , and 𝑔 𝑇 , are in good agreement with calculations done using the clover-on-HISQ lattice formulation with similar values of the lattice parameters.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

High-Efficiency Thermoelectric Single-Photon Detector Based on Lanthanum and Cerium Hexaborides

A design for a high-efficiency single-photon detector based on lanthanum and cerium hexaborides, which operates from the infrared to ultraviolet spectral ranges, is suggested. The results of computer simulations of heat transfer in the sensitive element of the detector upon the absorption of photons with energies of 0.5–4.13 eV are presented. To attain a high efficiency of the system of photon detection in the wavelength range from near infrared to ultraviolet, lanthanum hexaboride is proposed as the absorber and heat-sink material in the sensitive element. It is shown that a sensitive element of both single- and three-layer design made entirely of hexaborides will possess a gigahertz counting rate and a detection efficiency exceeding 90%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Characterizing the Turbulent Structure of the Convective Boundary Layer Using ARM/ASR Observations and LES Model Output

This project will ultimately combine observations from Raman lidar, Doppler lidar, AERI, eddy correlation measurements, and airborne and ground-based high spectral resolution lidar systems with many large eddy simulations (LES) of realistic boundary layer cases to study: The diurnal evolution of the boundary layer thermodynamic structure; The turbulent structure of the CBL and the entrainment zone; The ability of LES models to simulate the thermodynamic and turbulent structure of the CBL; How perturbations in the surface properties and CBL properties influence boundary layer clouds; The similarities and differences in the boundary layer and cloud interaction in the marine vs. continental boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Technical Report on Subsurface Monitoring of the Brady Hot Spring Geothermal Site, Nevada, based upon Full Waveform Inversion

Abilities to accurately characterize the subsurface in a geothermal setting is key to assess and support production. An important element of geothermal reservoir monitoring is also the ability to investigate fluid transport within fracture network. This report focuses on improving subsurface imaging and monitoring in geothermal settings using full waveform inversion based on the adjoint method and time-lapse imaging. To assess our method, we rely on a dense seismic dataset collected in 2016 at the Brady Hot Springs geothermal site in Nevada for the DOE-funded project Poroelastic Tomography by Adjoint Inverse Modeling of Data from Seismology, Geodesy, and Hydrology. This dataset captures subsurface changes across four stages of geothermal power plant operations, which involve varying rates of fluid injection and extraction. Two velocity models were previously derived from this dataset using different methods: one based on travel times and another on sweep interferometry. Our first step is to refine these models using adjoint tomography, which has been applied successfully at global and regional-scales but is less common at the reservoir-scale. Two approaches are then explored for time-lapse analysis: directly comparing refined tomographic models from different stages or backpropagating waveform differences relative to a baseline tomographic model. The main take away is that both approaches highlight similar reservoir behaviors, but the latter approach is more computationally effective in capturing small-scale changes in subsurface properties. For this work, we leverage the use of Salvus (www.mondaic.com), an end-to-end seismic imaging solution, relying on the spectral element method to compute forward and adjoint simulations, and developed by Mondaic Ltd. It includes integrated workflow management that handles waveform and metadata, launches simulations, computes waveform misfits and adjoint sources, and iterates for model updates by nonlinear optimization.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Temporal Properties of Compressible Magnetohydrodynamic Turbulence

Describing the temporal properties of compressible magnetohydrodynamic (MHD) turbulence is a fundamental problem that has important implications for particle acceleration and transport in astrophysical plasmas. Here, by carefully analyzing the spatial and temporal properties of compressible MHD turbulence, we derive a new spectral power density function that is supported by simulations. This new function reveals that the low-frequency fluctuations are dominated by modes with small parallel wavenumbers with respect to the mean background magnetic field. Furthermore, for fluctuations with dynamically significant parallel wavenumbers, broadening around their eigenfrequencies is described by this function, which is in close agreement with simulations. We use this formalism to present the scaling properties of individual MHD modes. Such broadening is a direct consequence of nonlinear processes and is different for the three fundamental MHD modes. Our results provide a new window to investigate the temporal properties of turbulence and will enable further studies on the interaction between compressible MHD turbulence and energetic plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Evidence about hydrate and solid water in the Martian surface from the 1969 Mariner infrared spectrometer

Results of laboratory simulation studies and comparative computer analyses of infrared spectral data regarding the presence, distribution, and form of condensed-phase water in the Martian surface. The data were obtained with the aid of the Mariner 6 and 7 spacecraft which were equipped with infrared spectrometers recording the infrared spectrum from 1.9 to 14.4 microns. From the analysis of these data evidence is obtained which signifies some sort of compositional and/or particle size variability of the extent and nature of hydration. Changes are noted which could be due to ice thinly covering a small fraction of the planetary surface in particularly cold spots, possibly on partially shaded slopes. At southerly latitudes, the fraction so covered seems to increase as the polar cap edge is approached. It is therefore concluded that there is strong evidence of ice formation on the planetary surface at the edge of the polar cap.

Pimentel, G. C.↗
NASA NTRS1976

Atmospheric temperature profiling using an infrared heterodyne radiometer

The applicability of a high resolution infrared heterodyne radiometer for atmospheric temperature profiling is considered. Upwelling radiation at the 754.321/cm and the 945.976/cm rotational-vibrational lines of CO2 are monitored by a six IF channel infrared heterodyne radiometer with spectral specificity between 0.002 and 0.012/cm. Computer simulated retrievals have been carried out which indicate a maximum temperature inaccuracy of 3.5 K for vertical profiles between ground level and 50 km and a system integration time of 8 seconds.

Yustein, D.↗
NASA NTRS1978

A study of key features of the RAE atmospheric turbulence model

A complex atmospheric turbulence model for use in aircraft simulation is analyzed in terms of its temporal, spectral, and statistical characteristics. First, a direct comparison was made between cases of the RAE model and the more conventional Dryden turbulence model. Next the control parameters of the RAE model were systematically varied and the effects noted. The RAE model was found to possess a high degree of flexibility in its characteristics, but the individual control parameters are cross-coupled in terms of their effect on various measures of intensity, bandwidth, and probability distribution.

Jewell, W. F.↗
NASA NTRS1979

Results of the 1978 NASA/JPL balloon flight solar cell calibration program

The 1978 scheduled solar cell calibration balloon flight was successfully completed. Thirty six modules were carried to an altitude of above 36 kilometers. Recovery of telemetry and flight packages was without incident. These calibrated standard cells are used as reference standards in simulator testing of cells and arrays with similar spectral response characteristics. The factors affecting the spectral transmission of the atmosphere at various altitudes are summarized.

Seaman, C. H.↗
NASA NTRS1984

A physically-based transformation of Thematic Mapper data The TM tasseled cap

In an extension of previous simulation studies, a transformation of actual TM data in the six reflective bands is described which achieves three objectives: a fundamental view of TM data structures is presented, the vast majority of data variability is concentrated in a few (three) features, and the defined features can be directly associated with physical scene characteristics. The underlying TM data structure, based on three TM scenes as well as simulated data, is described, as are the general spectral characteristics of agricultural crops and other scene classes in the transformed data space.

Crist, E. P.↗
NASA NTRS1984

Direct numerical simulation of curved turbulent channel flow

Low Reynolds number, mildly curved, turbulent channel flow has been simulated numerically without subgrid scale models. A new spectral numerical method developed for this problem was used, and the computations were performed with 2 million degrees of freedom. A variety of statistical and structural information has been extracted from the computed flow fields. These include mean velocity, turbulence stresses, velocity skewness, and flatness factors, space time correlations and spectra, all the terms in the Reynolds stress balance equations, and contour and vector plots of instantaneous velocity fields. The effects of curvature on this flow were determined by comparing the concave and convex sides of the channel. The observed effects are consistent with experimental observations for mild curvature. The most significant difference in the turbulence statistics between the concave and convex sides was in the Reynolds shear stress. This was accompanied by significant differences in the terms of the Reynolds shear stress balance equations. In addition, it was found that stationary Taylor-Gortler vortices were present and that they had a significant effect on the flow by contributing to the mean Reynolds shear stress, and by affecting the underlying turbulence.

Moser, R. D.↗
NASA NTRS1985

The effect of topography on the evolution of unstable disturbances in a baroclinic atmosphere

A two layer spectral quasi-geostrophic model is used to simulate the effects of topography on the equilibria, their stability, and the long term evolution of incipient unstable waves. The flow is forced by latitudinally dependent radiative heating. Dissipation is in the form of Rayleigh friction. An analytical solution is found for the propagating finite amplitude waves which result from baroclinic instability of the zonal winds when topography is absent. The appearance of this solution for wavelengths just longer than the Rossby radius of deformation and disappearance of ultra-long wavelengths is interpreted in terms of the Hopf bifurcation theory. Simple dynamic and thermodynamic criteria for the existence of periodic Rossby solutions are presented. A Floquet stability analysis shows that the waves are neutral. The nature of the form drag instability of high index equilibria is investigated. The proximity of the equilibrium shear to a resonant value is essential for the instability, provided the equilibrium occurs at a slightly stronger shear than resonance.

Clark, J. H. E.↗