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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 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

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 OSTI2015

Frequency-dependent polarization-angle-phase-shift in the microwave-induced magnetoresistance oscillations

Linear polarization angle, θ, dependent measurements of the microwave radiation-induced oscillatory magnetoresistance, R{sub xx}, in high mobility GaAs/AlGaAs 2D electron devices have shown a θ dependence in the oscillatory amplitude along with magnetic field, frequency, and extrema-dependent phase shifts, θ{sub 0}. Here, we suggest a microwave frequency dependence of θ{sub 0}(f) using an analysis that averages over other smaller contributions, when those contributions are smaller than estimates of the experimental uncertainty.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Comparison of trap characteristics between AlGaN/GaN and AlGaN/InGaN/GaN heterostructure by frequency dependent conductance measurement

Frequency dependent conductance measurement is carried out to observe the trapping effect in AlGaN/InGaN/GaN double heterostructure and compared that with conventional AlGaN/GaN single heterostructure. It is found that the AlGaN/InGaN/GaN diode structure does not show any trapping effect, whereas single heterostructure AlGaN/GaN diode suffers from two kinds of trap energy states in near depletion to higher negative voltage bias region. This conductance behaviour of AlGaN/InGaN/GaN heterostructure is owing to more Fermi energy level shift from trap energy states at AlGaN/InGaN junction compare to single AlGaN/GaN heterostructure and eliminates the trapping effects. Analysis yielded interface trap energy state in AlGaN/GaN is to be with time constant of (33.8–76.5) μs and trap density of (2.38–0.656) × 10{sup 12 }eV{sup −1} cm{sup −2} in −3.2 to −4.8 V bias region, whereas for AlGaN/InGaN/GaN structure no interface energy states are found and the extracted surface trap energy concentrations and time constants are (5.87–4.39) ×10{sup 10} eV{sup −1} cm{sup −2} and (17.8–11.3) μs, respectively, in bias range of −0.8–0.0 V.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2016

Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

FORWARD MODELING OF PROPAGATING SLOW WAVES IN CORONAL LOOPS AND THEIR FREQUENCY-DEPENDENT DAMPING

Propagating slow waves in coronal loops exhibit a damping that depends upon the frequency of the waves. In this study we aim to investigate the relationship of the damping length (L{sub d}) with the frequency of the propagating wave. We present a 3D coronal loop model with uniform density and temperature and investigate the frequency-dependent damping mechanism for the four chosen wave periods. We include the thermal conduction to damp the waves as they propagate through the loop. The numerical model output has been forward modeled to generate synthetic images of SDO/AIA 171 and 193 Å channels. The use of forward modeling, which incorporates the atomic emission properties into the intensity images, allows us to directly compare our results with the real observations. The results show that the damping lengths vary linearly with the periods. We also measure the contributions of the emission properties on the damping lengths by using density values from the simulation. In addition to that we have also calculated the theoretical dependence of L{sub d} with wave periods and showed that it is consistent with the results we obtained from the numerical modeling and earlier observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

An asymptotic preserving unified gas kinetic scheme for frequency-dependent radiative transfer equations

This paper presents an extension of previous work (Sun et al., 2015 [22]) of the unified gas kinetic scheme (UGKS) for the gray radiative transfer equations to the frequency-dependent (multi-group) radiative transfer system. Different from the gray radiative transfer equations, where the optical opacity is only a function of local material temperature, the simulation of frequency-dependent radiative transfer is associated with additional difficulties from the frequency-dependent opacity. For the multiple frequency radiation, the opacity depends on both the spatial location and the frequency. For example, the opacity is typically a decreasing function of frequency. At the same spatial region the transport physics can be optically thick for the low frequency photons, and optically thin for high frequency ones. Therefore, the optical thickness is not a simple function of space location. In this paper, the UGKS for frequency-dependent radiative system is developed. The UGKS is a finite volume method and the transport physics is modeled according to the ratio of the cell size to the photon's frequency-dependent mean free path. When the cell size is much larger than the photon's mean free path, a diffusion solution for such a frequency radiation will be obtained. On the other hand, when the cell size is much smaller than the photon's mean free path, a free transport mechanism will be recovered. In the regime between the above two limits, with the variation of the ratio between the local cell size and photon's mean free path, the UGKS provides a smooth transition in the physical and frequency space to capture the corresponding transport physics accurately. The seemingly straightforward extension of the UGKS from the gray to multiple frequency radiation system is due to its intrinsic consistent multiple scale transport modeling, but it still involves lots of work to properly discretize the multiple groups in order to design an asymptotic preserving (AP) scheme in all regimes. The current scheme is tested in a few frequency-dependent radiation problems, and the results are compared with the solutions from the well-defined implicit Monte Carlo (IMC) method. The UGKS is much more efficient than IMC, and the computational times of both schemes for all test cases are listed. The UGKS seems to be the first discrete ordinate method (DOM) for the accurate capturing of multiple frequency radiative transport physics from ballistic particle motion to the diffusive wave propagation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Frequency Dependence of the Dielectric Loss Angle in Disordered Semiconductors in the Terahertz Frequency Range

Frequency dependence of the real part of the conductivity σ{sub 1}(ω) in the region of the transition from almost linear (s < 1) to quadratic (s ≈ 2) can indicate a change in the conduction mechanism (the transition from the variable-range to the fixed-range hopping with increasing frequency); in this case, the sharpness of the change in the slope of the frequency characteristic is related to the dependence of the preexponential factor of the resonance integral on the intercenter distance in the pair. The frequency dependence of the imaginary part of the conductivity σ{sub 2}(ω) has no kink in the vicinity of the transition frequency ωcr, remaining almost linear. A large dielectric loss angle |cotγ| = |σ{sub 2}|/σ{sub 1} can indicate that the imaginary part of the conductivity at ω < ω{sub cr} is defined by the larger zero-phonon contribution in σ{sub 2}{sup res} the region of weak variation in the loss angle γ(ω), which significantly exceeds the relaxation contribution σ{sub 2}{sup res}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Frequency-Dependent Properties of Magnetic Nanoparticle Crystals

In the proposed research program we will investigate the time- and frequency-dependent behavior of ordered nanoparticle assemblies, or nanoparticle crystals. Magnetostatic interactions are long-range and anisotropic, and this leads to complex behavior in nanoparticle assemblies, particularly in the time- and frequency-dependent properties. We hypothesize that the high frequency performance of composite materials has been limited because of the range of relaxation times; if a composite is a dipolar ferromagnet at a particular frequency, it should have the advantages of a single phase material, but without significant eddy current power losses. Arrays of surfactant-coated monodomain magnetic nanoparticles can exhibit long-range magnetic order that is stable over time. The magnetic domain size and location of domain walls is governed not by structural grain boundaries but by the shape of the array, due to the local interaction field. Pores or gaps within an assembly pin domain walls and limit the domain size. Measurements of the magnetic order parameter as a function of temperature showed that domains can exist at high temoerature, and that there is a collective phase transition, just as in an exchange-coupled ferromagnet. Dipolar ferromagnets are not merely of fundamental interest; they provide an interesting alternative to exchange-based ferromagnets. Dipolar ferromagnets made with high moment metallic particles in an insulating matrix could have high permeability without large eddy current losses. Such nanocomposites could someday replace the ferrites now used in phase shifters, isolators, circulators, and filters in microwave communications and radar applications. We will investigate the time- and frequency-dependent behavior of nanoparticle crystals with different magnetic core sizes and different interparticle barrier resistances, and will measure the magnetic and electrical properties in the DC, low frequency (0.1 Hz - 1 kHz), moderate frequency (10 Hz - 500 MHz), and high frequency (up to 20 GHz) regimes. Our results will demonstrate whether a DC dipolar ferromagnet shows collective frequency-dependent reponse similar to that of an exchange-based ferromagnet, and will provide data for comparison of optimal nanocomposite properties with those of ferrites used in high frequency applications. Both the magnetic and electronic response of the composites will be examined in order to determine the frequency range where hopping conductivity leads to significant eddy current power losses. In the high frequency regime we will look for evidence of spin wave quantization and the resulting decrease in non-linear spin wave processes that could affect the performance of high frequency magnetic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Admittance–voltage profiling of Al{sub x}Ga{sub 1−x}N/GaN heterostructures: Frequency dependence of capacitance and conductance

Admittance–voltage profiling of Al{sub x}Ga{sub 1−x}N/GaN heterostructures was used to determine the frequency dependent capacitance and conductance of FET devices in the frequency range from 50 Hz to 1 MHz. The nominally undoped low pressure metal-organic vapor-phase epitaxy structures were grown with an Al-content of 30%. An additional 1 nm thick AlN interlayer was placed in one structure before the Al{sub 0.3}Ga{sub 0.7}N layer growth. For frequencies below 10{sup 8} Hz it is convenient to use equivalent circuits to represent electric or dielectric properties of a material, a method widely used, for example, in impedance spectroscopy. We want to emphasize the relation between frequency dependent admittance–voltage profiling and the corresponding equivalent circuits to the complex dielectric function. Debye and Drude models are used for the description of the frequency dependent admittance profiles in a range of depletion onset of the two-dimensional electron gas. Capacitance- and conductance-frequency profiles are fitted in the entire measured range by combining both models. Based on our results, we see contributions to the two-dimensional electron gas for our samples from surface states (80%) as well as from background doping in the Al{sub 0.3}Ga{sub 0.7}N barriers (20%). The specific resistance of the layers below the gate is above 10{sup 5} Ω cm for both samples and increases with increasing negative bias, i.e., the layers below the gate are essentially depleted. We propose that the resistance due to free charge carriers, determined by the Drude model, is located between gate and drain and, because of the AlN interlayer, the resistance is lowered by a factor of about 30 if compared to the sample without an AlN layer.

36 MATERIALS SCIENCE↗
DOE OSTI2014

FREQUENCY DEPENDENCE OF PULSE WIDTH FOR 150 RADIO NORMAL PULSARS

The frequency dependence of the pulse width is studied for 150 normal pulsars, mostly selected from the European Pulsar Network, for which the 10% multifrequency pulse widths can be well fit with the Thorsett relationship W {sub 10} = Aν{sup μ} + W {sub 10,} {sub min}. The relative fraction of pulse width change between 0.4 GHz and 4.85 GHz, η = (W {sub 4.85} – W {sub 0.4})/W {sub 0.4}, is calculated in terms of the best-fit relationship for each pulsar. It is found that 81 pulsars (54%) have η < –10% (group A), showing considerable profile narrowing at high frequencies, 40 pulsars (27%) have –10% ≤η ≤ 10% (group B), meaning a marginal change in pulse width, and 29 pulsars (19%) have η > 10% (group C), showing a remarkable profile broadening at high frequencies. The fractions of the group-A and group-C pulsars suggest that the profile narrowing phenomenon at high frequencies is more common than the profile broadening phenomenon, but a large fraction of the group-B and group-C pulsars (a total of 46%) is also revealed. The group-C pulsars, together with a portion of group-B pulsars with slight pulse broadening, can hardly be explained using the conventional radius-to-frequency mapping, which only applies to the profile narrowing phenomenon. Based on a recent version of the fan beam model, a type of broadband emission model, we propose that the diverse frequency dependence of pulse width is a consequence of different types of distribution of emission spectra across the emission region. The geometrical effect predicting a link between the emission beam shrinkage and spectrum steepening is tested but disfavored.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Frequency-dependent quantum capacitance and plasma wave in monolayer transition metal dichalcogenides

Frequency-dependent quantum capacitance C{sub Q} of monolayer transition metal dichalcogenides (TMDs) is computed and compared to that of graphene. It is found that the frequency dependence of C{sub Q} in TMDs differs drastically from that of graphene which has a divergent point. The plasma resonance forms when the quantum capacitance is negative and has the same magnitude as the electrostatic capacitance. The calculation shows that the plasma in TMDs depends on the band-structure-limited velocity, band gap, and doping density, which can be controlled via gate biases. The plasma frequencies of TMDs are in the rage of terahertz useful for various applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Influence of Gaussian white noise on the frequency-dependent first nonlinear polarizability of doped quantum dot

We investigate the profiles of diagonal components of frequency-dependent first nonlinear (β{sub xxx} and β{sub yyy}) optical response of repulsive impurity doped quantum dots. We have assumed a Gaussian function to represent the dopant impurity potential. This study primarily addresses the role of noise on the polarizability components. We have invoked Gaussian white noise consisting of additive and multiplicative characteristics (in Stratonovich sense). The doped system has been subjected to an oscillating electric field of given intensity, and the frequency-dependent first nonlinear polarizabilities are computed. The noise characteristics are manifested in an interesting way in the nonlinear polarizability components. In case of additive noise, the noise strength remains practically ineffective in influencing the optical responses. The situation completely changes with the replacement of additive noise by its multiplicative analog. The replacement enhances the nonlinear optical response dramatically and also causes their maximization at some typical value of noise strength that depends on oscillation frequency.

77 NANOSCIENCE AND NANOTECHNOLOGY↗