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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

New Hybrid Model for Evaluating the Frequency-Dependent Leakage Inductance of a Variable Inductance Transformer (VIT)

Skin and proximity effects can cause a significant drop in the effective leakage inductance of a transformer when the operating frequency is increased. Although the magnetic image method-based double-2-D model can calculate the lowfrequency leakage inductance with sufficient accuracy, it is inherently a frequency-independent model. While Dowell’s 1-D model uses frequency-dependent relations to account for both skin and proximity effects, its accuracy is severely affected by the assumed winding geometry. In this paper, a hybrid model is proposed that uses superposition to combine a modified Dowell’s model with the double-2-D model. The proposed model is investigated on a variable inductance transformer (VIT)—a partially-filled transformer whose leakage inductance can be varied by moving one of the windings mechanically. The frequency-dependent leakage inductances of the VIT evaluated using the hybrid model are in excellent agreement with the corresponding finite element method (FEM) simulated and experimentally measured values, thereby validating the proposed hybrid model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences

The dynamic Stokes shift is a common means for characterizing ultrafast solvation dynamics of electronically excited states. Here we extract the excitation frequency-dependent dynamic Stokes shift from two-dimensional electronic spectra (2DES) of cresyl violet, a molecule with a well-defined vibronic progression. The extracted dynamic Stokes shift function, S(t), exhibits oscillatory behavior, and the oscillatory components are assigned to intramolecular vibrational modes through DFT and TD-DFT calculations. Here, the well-characterized oscillations are incorporated into the fitting procedure of S(t). The excitation frequency dependence of the ultrafast response is examined through the analysis of S(t) obtained from slices taken at different excitation frequencies of the 2DES spectra. The extracted ultrafast timescales range from 36 to 98 fs, and we interpret the frequency dependence of the timescales in the context of other dynamic processes that also lead to lineshape changes in the 2DES spectrum, such as vibrational energy relaxation and spectral diffusion. Through comparison of the extracted timescales, we find that the fastest timescales are extracted over a range of excitation frequencies, where contributions from vibrational relaxation and spectral diffusion can be minimized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Report on Depth-Dependent Q from Frequency-Dependent Lg Q

As a phase that travels through the crustal waveguide, Lg samples the velocity and attenuation structure of the crust. We have developed methods (Pasyanos et al., 2009a; Pasyanos et al., 2009b) to estimate Qp and Qs of the crust and upper mantle from the amplitudes of regional phases, and have applied it to a number of regions around the world, and over a broad frequency band (0.5 - 10 Hz). In prior attenuation modeling, Lg phase amplitudes are able to effectively distinguish the high Q (low attenuation) of old stable cratonic crust from the low Q (high attenuation) of more recently active tectonic regions. For a variety of purposes (e.g. waveform modeling, seismic hazard, etc.), it is useful to have more information on the depth-dependence of the Q structure in the crust. One obvious candidate for doing this is using the frequency-dependence information of Lg Q, in the manner of surface waves. Unfortunately, however, Lg samples the whole of the crust without much differentiation with respect to frequency that is characteristic of fundamental mode surface waves. Lg is generally thought to be the sum of supercritically reflected S-waves trapped in the crustal waveguide (e.g. Xie and Lay, 1994). The phase can also be modeled as a superposition of surface waves. At lower frequencies, it is primarily composed of fundamental and low-order surface waves, while at higher frequencies, it is comprised purely of many high-order surface waves. The low-order surface waves that comprise Lg in low frequency bands (< 1 Hz) are preferentially sensitive to shallow earth structure, such as sedimentary basins and upper crust, while high-order surface waves have a more homogenized sensitivity to the whole crust. Furthermore, at the lower frequencies, we might expect to see some differentiation in the sensitivity between early Lg (herein referred to as Lg1) and late Lg (referred to as Lg2) where the latter is comprised of lower-order surface waves and, hence, shallower structure. Therefore, we might expect to see the signature of shallow features, primarily the lower Q of sediments as compared to crystalline crust, at lower frequencies and in later arriving Lg amplitudes.

58 GEOSCIENCES↗
DOE OSTI2019

Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy

We fully develop the Monte Carlo many-body Green’s function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (MC-GF3) with the aid of a computerized procedure to enumerate and transform all 84 third-order Goldstone diagrams into Monte Carlo integrable expressions and then into central processing unit (CPU)/graphical processing unit (GPU)-parallel computer codes. (2) An efficient algorithm is proposed that computes all off-diagonal and diagonal elements of the MC-GF2 and MC-GF3 self-energy matrices by common subexpression elimination. (3) The frequency-independent approximation is lifted by introducing a method that computes frequency derivatives of the MC-GF2 and MC-GF3 self-energies up to any arbitrarily high order at nearly no additional computational cost. (4) The imaginary-time integration in the Laplace-transformed expressions of the self-energy is carried out stochastically (instead of using a quadrature in the previous implementations), resulting in a 50- to 200-fold speedup. (5) The efficiency of the redundant-walker convergence acceleration scheme is analyzed numerically, and the guidelines are established to select an optimal number of walkers for maximal efficiency. When such an optimal number is used, the cost per sample is constant of molecular size on either many CPUs or many GPUs. (6) The computational cost to obtain a binding energy within a given statistical uncertainty is observed to increase as (tentatively) O(n 4 ) and O(n 5 ) of molecular size (n is the number of electrons) with and without the diagonal approximation, respectively, as opposed to O(n 5 ) and O(n 6 ) of the corresponding deterministic algorithms. With this method applied to the electron binding energies of C 60 , we show that the third-order corrections to the self-energies are much greater in electron binding energies than in ground-state energies. As a result, they display a sign of oscillatory convergence toward experimental results, not necessarily improving the agreement with increasing perturbation order, justifying MC-GF3 and motivating even higher-order methods.

Algorithms↗
DOE OSTI2018

The Nonuniversality of the Frequency Dependence of the Conductivity in Disordered Nanogranulated Systems

The real part of the high-frequency phononless conductivity is calculated in the pair approximation for a disordered array of densely packed spherical nanogranules. The generalization of the theory of phononless conductivity for systems with point impurities to systems with localized finite sizes (arrays of nanogranules or quantum dots) reveals that the high-frequency conductivity depends on the distribution function of the distances between the surfaces of granules P(w). This is expected to cause the discrepancy of the real part of the conductivity σ{sub 1}(ω) from the linear frequency dependence. In the vicinity of the frequency ω ~ ω{sub c} = 2I{sub 0}/ℏ (here I{sub 0} is a preexponential factor of the resonance integral) for disordered granulated systems is likely to deviate from the universality σ{sub 1}(ω) ~ ω{sup s} (s ≈ 1) due to the attenuation of the frequency dependence σ{sub 1}(ω) of the conductivity and its nonmonotonicity. The nonmonotonicity of σ{sub 1}(ω) must arise at lower frequencies as a result of decreased preexponential factor I{sub 0} of the resonance integral with increasing granule size.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model

Hybrid quantum mechanical/molecular mechanical (QM/MM) models are some of the most powerful and computationally feasible approaches to account for solvent effects or more general environmental perturbations on quantum chemical systems. In their more recent formulations (known as polarizable embedding) they can account for electrostatic and mutual polarization effects between the QM and the MM subsystems. In this paper, a polarizable embedding scheme based on induced dipoles that is both able to describe electron evolution of the embedded QM system in an efficient manner as well as to capture the frequency dependent behavior of the solvent, is proposed. The effects of this frequency dependent solvent on a time- dependent model system - the Rabi oscillations of H+2 in a resonant - field are considered. The solvent is shown to introduce only mild perturbations when the excitation frequencies of the solvent and the solute are off-resonant. However, the dynamics of the H+2 are fundamentally changed in the presence of a near-resonant excitation solvent.

Wildman, Andrew↗
DOE OSTI2022

First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities

Here we propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revision $f^{rMCP07}_{XC}$ (q, ω) differs from MCP07 only for nonzero frequencies ω. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vector q tends to zero, the kernel has a -4$πα(ω)/q^2$ divergence whose frequency-dependent ultranonlocality coefficient $α(ω)$ vanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis

This paper presents the first converged frequency-dependent HF polarizability results for general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs multiresolution analysis (MRA) in a multiwavelet basis to compute both ground and response states to a guaranteed precision, which are validated against independent numerical grid calculations on atoms and linear molecules. The MRA ground-state energies and response properties are used to evaluate results in correlation-consistent basis sets up to 5Z augmented with either single or double diffuse functions and core-polarization functions. Systematic trends are revealed through consideration of chemical composition as well as the use of machine learning to cluster convergence trends, the latter suggesting the possibility of learning and correcting basis-set error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Features of the Frequency Dependence of Capacitance–Voltage Characteristics of a Semiconductor Structure of a Photoelectric Converter Based on a p–n Junction with an Antireflective Film of Porous Silicon

The frequency dependence of capacitance–voltage characteristics of a semiconductor structure with an antireflective film of porous silicon, which was formed by electrochemical etching above a p–n junction, is studied. Photoluminescence spectra of layers of porous silicon of the experimental samples are also examined. It is demonstrated that the capacitance–voltage curves are shaped by competing influences of capacitances of the p–n junction and the surface structure forming in a porous Si film due to its inhomogeneity. A structural model of layers of the studied semiconductor structure and a capacitance equivalent circuit are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

A Magnus approximation approach to harmonic systems with time-dependent frequencies

We use a Magnus approximation at the level of the equations of motion for a harmonic system with a time-dependent frequency, to find an expansion for its in–out effective action, and a unitary expansion for the Bogoliubov transformation between in and out states. The dissipative effects derived therefrom are compared with the ones obtained from perturbation theory in powers of the time-dependent piece in the frequency, and with those derived using multiple scale analysis in systems with parametric resonance. We also apply the Magnus expansion to the in–in effective action, to construct reality and causal equations of motion for the external system. We show that the nonlocal equations of motion can be written in terms of a “retarded Fourier transform” evaluated at the resonant frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Frequency-dependent sensitivity of AC elastocaloric effect measurements explored through analytical and numerical models

We present a comprehensive study of the frequency-dependent sensitivity for measurements of the AC elastocaloric effect by applying both exactly soluble models and numerical methods to the oscillating heat flow problem. These models reproduce the finer details of the thermal transfer functions observed in experiments, considering here representative data for single-crystal Ba(Fe1−xCox)2As2. Based on our results, we propose a set of practical guidelines for experimentalists using this technique. This work establishes a baseline against which the frequency response of the AC elastocaloric technique can be compared and provides intuitive explanations of the detailed structure observed in experiments.

Straquadine, J. A. W. (ORCID:0000000165309541)↗
DOE OSTI2023

Hybrid model to evaluate the frequency-dependent leakage inductance of partially-filled transformers

The leakage inductance of a transformer designed for a power electronic converter can drop significantly as the switching frequency is increased due to skin and proximity effects. Although the magnetic image method-based double-2-D model can predict the low-frequency leakage inductance of a partially-filled transformer with sufficient accuracy, it is inherently a frequency-independent model. While Dowell’s 1-D model uses frequency-dependent relations to account for both skin and proximity effects, its accuracy is severely affected by the assumed winding geometry. In this paper, a semianalytical hybrid model is proposed that uses superposition to combine a modified Dowell’s model with the double-2-D model to predict the true leakage inductance of partially-filled transformers at any given frequency. All three conductor types—round, foil, and litz wire—are modeled and analyzed. The quasi-2-D model is further investigated on a variable inductance transformer (VIT) whose winding geometry can be modified mechanically to vary its leakage inductance. With less than 5 % error throughout, the semi-analytically evaluated leakage inductances are in excellent agreement with the finite element method (FEM) simulated and experimentally measured leakage inductances.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Progress towards understanding ultranonlocality through the wave-vector and frequency dependence of approximate exchange-correlation kernels

In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel f xc (n, q, ω) determines the ground-state energy, excited-state energies, lifetimes, and the time-dependent linear density response of any many-electron system. The recently developed MCP07 xc kernel f xc (n, q, ω) of A. Ruzsinszky et al. [Phys. Rev. B 101, 245135 (2020)] yields excellent uniform electron gas (UEG) ground-state energies and plausible plasmon lifetimes. As MCP07 is constructed to describe f xc of the UEG, it cannot capture optical properties of real materials. To verify this claim, we follow Nazarov et al. [Phys. Rev. Lett. 102, 113001 (2009)] to construct the long-range, dynamic xc kernel, lim q→0 f xc (n, q, ω) = -α(ω)e 2 /q 2 , of a weakly inhomogeneous electron gas, using MCP07 and other common xc kernels. The strong wavevector and frequency dependence of the “ultranonlocality” coefficient α(ω) is demonstrated for a variety of simple metals and semiconductors. We examine how imposing exact constraints on an approximate kernel shapes α(ω). Comparisons to kernels derived from correlated-wavefunction calculations are drawn.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-scale imaging of frequency-dependent phonon anisotropy

Directly visualizing vibrational anisotropy in individual phonon modes is essential for understanding a wide range of intriguing optical, thermal and elastic phenomena in materials. Although conventional optical and diffraction techniques have been used to estimate vibrational anisotropies, they fall short in achieving the spatial and energy resolution necessary to provide detailed information. Here, we introduce a new form of momentum-selective electron energy-loss spectroscopy, which enables the element-resolved imaging of frequency- and symmetry-dependent vibrational anisotropies with atomic resolution. Vibrational anisotropies manifest in different norms of orthogonal atomic displacements, known as thermal ellipsoids. Using the centrosymmetric strontium titanate as a model system, we observed two distinct types of oxygen vibrations with contrasting anisotropies: oblate thermal ellipsoids below 60 meV and prolate ones above 60 meV. In non-centrosymmetric barium titanate, our approach can detect subtle distortions of the oxygen octahedra by observing the unexpected modulation of q-selective signals between apical and equatorial oxygen sites near 55 meV, which originates from reduced crystal symmetry and may also be linked to ferroelectric polarization. These observations are quantitatively supported by theoretical modelling, which demonstrates the reliability of our approach. The measured frequency-dependent vibrational anisotropies shed new light on the dielectric and thermal behaviours governed by acoustic and optical phonons. Furthermore, the ability to visualize phonon eigenvectors at specific crystallographic sites with unprecedented spatial and energy resolution opens new avenues for exploring dielectric, optical, thermal and superconducting properties.

Ferroelectrics and multiferroics↗
DOE OSTI2019

Mechanisms of Frequency-Dependent Conductivity of Mesoporous Silicon at γ Irradiation with Small Doses

Abstract—The effect of low-dose γ radiation on the mechanisms of low-frequency conductivity of mesoporous silicon has been studied. It has been shown that γ irradiation preserves the hopping character of conductivity at a change of the frequency of phonon lattice vibrations, a decrease in the size of the hop, and a shift of the level of the capture of traps to the Fermi level in the band gap, which makes the structure with mesoporous silicon irradiated by γ radiation promising for the creation of multifunctional resistive and capacitive devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Temperature, rf field, and frequency dependence performance evaluation of superconducting niobium half-wave coaxial cavity

Recent advancement in superconducting radio frequency cavity processing techniques, with diffusion of impurities within the RF penetration depth, resulted in high quality factor with increase in quality factor with increasing accelerating gradient. The increase in quality factor is the result of a decrease in the surface resistance as a result of nonmagnetic impurities doping and change in electronic density of states. The fundamental understanding of the dependence of surface resistance on frequency and surface preparation is still an active area of research. Here, we present the result of RF measurements of the TEM modes in a coaxial half-wave niobium cavity resonating at frequencies between 0.3 ? 1.3 GHz. The temperature dependence of the surface resistance was measured between 4.2 K and 1.6 K. The field dependence of the surface resistance was measured at 2.0 K. The baseline measurements were made after standard surface preparation by buffered chemical polishing.

Dhakal, P.↗
DOE OSTI2025

Frequency dependence of BCS and residual resistance using multi-mode measurement of nitrogen-doped single-cell elliptical cavities

Various cavity surface treatments have been found to significantly improve cavity quality factor, Q0, with one such treatment being nitrogen-doping (N-doping). N-doped 1.3 GHz cavities were the first found to exhibit anti-Q slope, the increase of Q0 with accelerating field, Eacc. However, even with the use of the same N-doping recipes, this anti-Q slope behavior has not been realized in sub-GHz frequency cavities. In this study, we measured the Q0 and surface resistance, RS, of our N-doped, single-cell, elliptical cavity for both the 644 MHz fundamental mode (FM) and 1.45 GHz higher-order mode (HOM). As a result of multi-mode measurements, the BCS and residual resistances, the temperature-dependent and temperature-in-dependent RF surface resistances, could be determined without the influence of cavity-to-cavity surface treatment variations. We will discuss the frequency-dependent behaviors of the BCS and residual resistances.

Accelerator Physics↗
DOE OSTI2023

Amplitude- and frequency-dependent activation of layer II/III neurons by intracortical microstimulation

Intracortical microstimulation (ICMS) has been used for the development of brain machine interfaces. However, further understanding about the spatiotemporal responses of neurons to different electrical stimulation parameters is necessary to inform the design of optimal therapies. In this study, we employed in vivo electrophysiological recording, two-photon calcium imaging, and electric field simulation to evaluate the acute effect of ICMS on layer II/III neurons. Our results show that stimulation frequency non-linearly modulates neuronal responses, whereas the magnitude of responses is linearly correlated to the electric field strength and stimulation amplitude before reaching a steady state. Temporal dynamics of neurons’ responses depends more on stimulation frequency and their distance to the stimulation electrode. In addition, amplitude-dependent post-stimulation suppression was observed within ~500 μm of the stimulation electrode, as evidenced by both calcium imaging and local field potentials. These findings provide insights for selecting stimulation parameters to achieve desirable spatiotemporal specificity of ICMS.

59 BASIC BIOLOGICAL SCIENCES↗