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DOE OSTI2017

Accuracy of finite-difference harmonic frequencies in density functional theory

Analytic Hessians are often viewed as essential for the calculation of accurate harmonic frequencies, but the implementation of analytic second derivatives is nontrivial and solution of the requisite coupled-perturbed equations engenders a sizable memory footprint for large systems, given that these equations are not required for energy and gradient calculations in density functional theory. Here, we benchmark the alternative approach to harmonic frequencies based on finite differences of analytic first derivatives, a procedure that is amenable to large-scale parallelization. Not only for absolute frequencies but also for isotopic and conformer-dependent frequency shifts in flexible molecules, we find that the finite-difference approach exhibits mean errors < 0.1 cm -1 as compared to results based on an analytic Hessian. For very small frequencies corresponding to nonbonded vibrations in noncovalent complexes (for which the harmonic approximation is questionable anyway), the finite-difference error can be larger, but even in these cases the errors can be reduced below 0.1 cm -1 by judicious choice of the displacement step size and a higher-order finite-difference approach. Finally, the surprising accuracy and robustness of the finite-difference results suggests that availability of the analytic Hessian is not so important in today's era of commodity processors that are readily available in large numbers.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

A joint probability approach for coincidental flood frequency analysis at ungauged basin confluences

A reliable and accurate flood frequency analysis at the confluence of streams is of importance. Given that long-term peak flow observations are often unavailable at tributary confluences, at a practical level, this paper presents a joint probability approach (JPA) to address the coincidental flood frequency analysis at the ungauged confluence of two streams based on the flow rate data from the upstream tributaries. One case study is performed for comparison against several traditional approaches, including the position-plotting formula, the univariate flood frequency analysis, and the National Flood Frequency Program developed by US Geological Survey. It shows that the results generated by the JPA approach agree well with the floods estimated by the plotting position and univariate flood frequency analysis based on the observation data.

confluence point↗

DOE OSTI2025

Detecting isolated resonance curves using fixed frequency voltage control tests

Isolated resonance curves, or isolas, are resonance branches of the harmonically forced system that exist separately from the main nonlinear forced response curve, leading to excessive vibrations. Traditional stepped or swept sine simulations and tests rely on continuation along the frequency parameter, typically resulting in a jump phenomenon along the primary resonance branch, prior to the disconnected isola. The main objective of this research is to propose an approach to identify isolated resonance curves by performing continuation along the input amplitude that initializes the response from a low-amplitude solution in the linear regime. Furthermore, this is achieved with the open-loop fixed frequency voltage control method that continues along the shaker voltage parameter and measures the so-called S-curves, which are theoretically a continuous solution branch that connect to the isola. The methodology is demonstrated on a fixture-wing-pylon assembly with a vibro-impact nonlinearity localized in a pylon subcomponent attachment. Multi-harmonic balance simulations are deployed to compute both the nonlinear forced response curves and S-curves to demonstrate the isola detection strategy on a reduced-order finite element model of the nonlinear system. Swept sine and fixed frequency voltage control tests are then conducted on the physical structure to demonstrate the isola detection experimentally, revealing the existence of the large amplitude vibrations that are undetected in the forces levels and frequencies measured with traditional frequency sweeping.

Characterization and Analytical Technique↗

DOE OSTI2022

A scalable planning framework of energy storage systems under frequency dynamics constraints

As the penetration of renewables increases in power systems, the declining system inertia can cause frequency stability issues. Battery energy storage systems (BESSs) respond fast and therefore can relieve the low inertia difficulty but need to be appropriately sized considering the associated cost. This paper presents a novel stochastic optimization model for economically planning BESS capacity while considering the spatial–temporal correlation of wind generation and generator outages under frequency stability constraints, which include the rate-of-change of frequency (RoCoF), frequency nadir (FN), and quasi-steady-state (QSS) frequency. A set of new FN constraints that can be easily linearized is developed. To account for renewable uncertainties, a realistic uncertainty modeling approach, Random Field, is adopted to generate wind generation scenarios by considering both spatial and temporal evolutions of wind speed profiles. The ESS sizing is formulated as a mixed-integer linear programming problem and solved by using a scalable decomposition-and-coordination approach, Surrogate Absolute Value Lagrangian Relaxation (SAVLR). To further improve the scalability and reduce computational burdens, a rolling-horizon-based update is developed and incorporated into SAVLR for providing a practical solution to the long-term planning of very large-scale power systems. Finally, a modified IEEE 118-bus system and the Polish system are used to validate the effectiveness and scalability of the model and solution methodology.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2012

A hybrid transport-diffusion Monte Carlo method for frequency-dependent radiative-transfer simulations

Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Implicit Monte Carlo radiative-transfer simulations in optically thick media. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many smaller Monte Carlo steps, thus improving the efficiency of the simulation. In this paper, we present an extension of DDMC for frequency-dependent radiative transfer. We base our new DDMC method on a frequency-integrated diffusion equation for frequencies below a specified threshold, as optical thickness is typically a decreasing function of frequency. Above this threshold we employ standard Monte Carlo, which results in a hybrid transport-diffusion scheme. With a set of frequency-dependent test problems, we confirm the accuracy and increased efficiency of our new DDMC method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Frequency-comb referenced spectroscopy of v₄₋ and v₅₋excited hot bands in the 1.5 and μm spectrum of C₂H₂

Doppler-free transition frequencies for v₄₋ and v₅₋excited hot bands have been measured in the v₁ + v₃ band region of the spectrum of acetylene using saturation dip spectroscopy with an extended cavity diode laser referenced to a frequency comb. The frequency accuracy of the measured transitions, as judged from line shape model fits and comparison to known frequencies in the v₁ + v₃ band itself, is between 3 and 22 kHz. This is some three orders of magnitude improvement on the accuracy and precision of previous line position estimates that were derived from the analysis of high-resolution Fourier transform infrared absorption spectra. Comparison to transition frequencies computed from constants derived from published Fourier transform infrared spectra shows that some upper rotational energy levels suffer specific perturbations causing energy level shifts of up to several hundred MHz. These perturbations are due to energy levels of the same rotational quantum number derived from nearby vibrational levels that become degenerate at specific energies. Future identification of the perturbing levels will provide accurate relative energies of excited vibrational levels of acetylene in the 7100–7600 cm⁻¹ energy region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Frequency domain multiplexing of pulse mode radiation detectors

The capability to multiplex scintillation detectors or other pulse mode radiation detectors is necessary in some applications where a large number of detectors is required. Frequency domain multiplexing has been previously implemented for applications in astronomy using amplitude modulation on radiation detectors such as transition-edge sensors. We propose here an alternative method for multiplexing pulse mode radiation detectors in the frequency domain using convolution. We pass the detector signal to a resonator circuit that converts a detector pulse to a damped sinusoid of a specific frequency which gives a unique tag to the detector. We have developed a prototype frequency-domain multiplexed system for four EJ-309 organic scintillator detectors using four resonators of unique frequencies. The resonator outputs are combined using a fan-in circuit which is then connected to a single digitizer input. Using this system, we further demonstrate that the charge collected under the original anode pulse can be estimated from the power spectrum of the damped sinusoid with a relative uncertainty of about 2%. The time-of-arrival of the anode pulse can be estimated using constant fraction discrimination applied to the leading edge of the damped sinusoid with an uncertainty of about 450 ps. We also used a CeBr3 detector to test the performance of our system for spectroscopic applications and found only small degradation in the resolution for a multiplexed detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Catalytic Resonance Theory: Turnover Efficiency and the Resonance Frequency

Programmable catalysts exhibiting forced oscillation in the free energy of reacting surface species were simulated to understand the general mechanisms leading to efficient use of the input energy. Catalytic ratchets with either positive or negative adsorbate scaling exhibited oscillation conditions of both high and low turnover efficiency, yielding catalytic turnover frequencies either close to or significantly lower than the applied catalyst oscillation frequency, respectively. The “effective rate”, defined as the product of the catalytic turnover frequency and the turnover efficiency (ηTOE), was limited via two catalytic mechanisms: a leaky catalytic ratchet existed when molecules repeatedly traversed backward through the catalytic transition state upon catalyst oscillation, while a catalytic ratchet with low surface participation exhibited reduced formation of a gas-phase final product due to low surface product coverage. Furthermore, a single applied frequency yielding a maximum effective catalytic rate defined as the “resonance frequency” provided maximum combined benefit for catalytic rate and efficiency.

25 ENERGY STORAGE↗

DOE OSTI2022

Bayesian tomography of high-dimensional on-chip biphoton frequency combs with randomized measurements

Abstract Owing in large part to the advent of integrated biphoton frequency combs, recent years have witnessed increased attention to quantum information processing in the frequency domain for its inherent high dimensionality and entanglement compatible with fiber-optic networks. Quantum state tomography of such states, however, has required complex and precise engineering of active frequency mixing operations, which are difficult to scale. To address these limitations, we propose a solution that employs a pulse shaper and electro-optic phase modulator to perform random operations instead of mixing in a prescribed manner. We successfully verify the entanglement and reconstruct the full density matrix of biphoton frequency combs generated from an on-chip Si 3 N 4 microring resonator in up to an 8 × 8-dimensional two-qudit Hilbert space, the highest dimension to date for frequency bins. More generally, our employed Bayesian statistical model can be tailored to a variety of quantum systems with restricted measurement capabilities, forming an opportunistic tomographic framework that utilizes all available data in an optimal way.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2012

Copula-Based Flood Frequency Analysis at Ungauged Basin Confluences: Nashville, Tennessee

Many cities are located at or near the confluence of streams where availability of water resources may be enhanced to sustain user needs while also posing an increased flooding risk from multiple tributaries. An accurate flood frequency estimator that models the joint flood potential at a basin confluence is needed. Given that long-term flow observations are often unavailable, estimating flood frequency at ungaged basin confluences proves challenging. Through the use of copulas, this case study demonstrates how an improved flood frequency analysis can be performed for stream confluences at Nashville, TN. The approach involves four major steps including initial data quality control, fitting of marginal distributions of tributary peak flows, construction of a suitable dependence structure, and identification of flood frequency at the confluence point based on synthesized peak flows. This case study may help researchers and practitioners develop a better understanding of joint flood frequency with consideration of upstream dam regulation among several contributing watersheds.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Analysis in the instantaneous frequency forms of a chirped laser pulse

We analyze two forms of the instantaneous frequency of a linearly chirped laser pulse. Using a 3D test particle simulation, numerical results are presented for electrons accelerated by a chirped laser pulse with these two linearly chirped forms of the instantaneous frequency. We summarize that the linearly chirped frequency, {omega}(t)={omega}{sub 0}[1-{alpha}(t-z/c)] is reasonable, {omega}{sub 0} is laser frequency at z=0 and t=0, and {alpha} is the frequency chirp parameter.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

Low frequency electromagnetic oscillations in dense degenerate electron-positron pair plasma, with and without ions

Quantum plasma oscillations are studied in a strongly magnetized, ultra-dense plasma with degenerate electrons and positrons. The dispersive role of electron and positron quantum effects on low frequency (in comparison to electron cyclotron frequency) shear electromagnetic wave is investigated by employing hydrodynamic formulation. In the presence of ions, the density balance changes, and the electromagnetic wave (with frequency lower than the ion cyclotron frequency) is shown to couple with electrostatic ion mode under certain conditions. For such low frequency waves, it is also seen that the contribution of electron and positron degeneracy pressure is dominant as compared to their diffraction effects. The results are analyzed numerically for illustrative purpose pointing out their relevance to the dense laboratory (e.g., super-intense laser-dense matter interactions) and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

A method for the frequency control in time-resolved two-dimensional gigahertz surface acoustic wave imaging

We describe an extension of the time-resolved two-dimensional gigahertz surface acoustic wave imaging based on the optical pump-probe technique with periodic light source at a fixed repetition frequency. Usually such imaging measurement may generate and detect acoustic waves with their frequencies only at or near the integer multiples of the repetition frequency. Here we propose a method which utilizes the amplitude modulation of the excitation pulse train to modify the generation frequency free from the mentioned limitation, and allows for the first time the discrimination of the resulted upper- and lower-side-band frequency components in the detection. The validity of the method is demonstrated in a simple measurement on an isotropic glass plate covered by a metal thin film to extract the dispersion curves of the surface acoustic waves.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Ionospheric very low frequency transmitter

The theme of this paper is to establish a reliable ionospheric very low frequency (VLF) transmitter, which is also broad band. Two approaches are studied that generate VLF waves in the ionosphere. The first, classic approach employs a ground-based HF heater to directly modulate the high latitude ionospheric, or auroral electrojet. In the classic approach, the intensity-modulated HF heater induces an alternating current in the electrojet, which serves as a virtual antenna to transmit VLF waves. The spatial and temporal variations of the electrojet impact the reliability of the classic approach. The second, beat-wave approach also employs a ground-based HF heater; however, in this approach, the heater operates in a continuous wave mode at two HF frequencies separated by the desired VLF frequency. Theories for both approaches are formulated, calculations performed with numerical model simulations, and the calculations are compared to experimental results. Theory for the classic approach shows that an HF heater wave, intensity-modulated at VLF, modulates the electron temperature dependent electrical conductivity of the ionospheric electrojet, which, in turn, induces an ac electrojet current. Thus, the electrojet becomes a virtual VLF antenna. The numerical results show that the radiation intensity of the modulated electrojet decreases with an increase in VLF radiation frequency. Theory for the beat wave approach shows that the VLF radiation intensity depends upon the HF heater intensity rather than the electrojet strength, and yet this approach can also modulate the electrojet when present. HF heater experiments were conducted for both the intensity modulated and beat wave approaches. VLF radiations were generated and the experimental results confirm the numerical simulations. Theory and experimental results both show that in the absence of the electrojet, VLF radiation from the F-region is generated via the beat wave approach. Additionally, the beat wave approach generates VLF radiations over a larger frequency band than by the modulated electrojet.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

The non-equilibrium response of a superconductor to pair-breaking radiation measured over a broad frequency band

We have measured the absorption of terahertz radiation in a BCS superconductor over a broad range of frequencies from 200 GHz to 1.1 THz, using a broadband antenna-lens system and a tantalum microwave resonator. From low frequencies, the response of the resonator rises rapidly to a maximum at the gap edge of the superconductor. From there on, the response drops to half the maximum response at twice the pair-breaking energy. At higher frequencies, the response rises again due to trapping of pair-breaking phonons in the superconductor. In practice, this is a measurement of the frequency dependence of the quasiparticle creation efficiency due to pair-breaking in a superconductor. The efficiency, calculated from the different non-equilibrium quasiparticle distribution functions at each frequency, is in agreement with the measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Autopilot for frequency-modulation atomic force microscopy

One of the most challenging aspects of operating an atomic force microscope (AFM) is finding optimal feedback parameters. This statement applies particularly to frequency-modulation AFM (FM-AFM), which utilizes three feedback loops to control the cantilever excitation amplitude, cantilever excitation frequency, and z-piezo extension. These loops are regulated by a set of feedback parameters, tuned by the user to optimize stability, sensitivity, and noise in the imaging process. Optimization of these parameters is difficult due to the coupling between the frequency and z-piezo feedback loops by the non-linear tip-sample interaction. Four proportional-integral (PI) parameters and two lock-in parameters regulating these loops require simultaneous optimization in the presence of a varying unknown tip-sample coupling. Presently, this optimization is done manually in a tedious process of trial and error. Here, we report on the development and implementation of an algorithm that computes the control parameters automatically. The algorithm reads the unperturbed cantilever resonance frequency, its quality factor, and the z-piezo driving signal power spectral density. It analyzes the poles and zeros of the total closed loop transfer function, extracts the unknown tip-sample transfer function, and finds four PI parameters and two lock-in parameters for the frequency and z-piezo control loops that optimize the bandwidth and step response of the total system. Implementation of the algorithm in a home-built AFM shows that the calculated parameters are consistently excellent and rarely require further tweaking by the user. The new algorithm saves the precious time of experienced users, facilitates utilization of FM-AFM by casual users, and removes the main hurdle on the way to fully automated FM-AFM.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2012

COMPARISON OF RADIO-FREQUENCY INTERFERENCE MITIGATION STRATEGIES FOR DISPERSED PULSE DETECTION

Impulsive radio-frequency signals from astronomical sources are dispersed by the frequency-dependent index of refraction of the interstellar media and so appear as chirped signals when they reach Earth. Searches for dispersed impulses have been limited by false detections due to radio-frequency interference (RFI) and, in some cases, artifacts of the instrumentation. Many authors have discussed techniques to excise or mitigate RFI in searches for fast transients, but comparisons between different approaches are lacking. This work develops RFI mitigation techniques for use in searches for dispersed pulses, employing data recorded in a 'Fly's Eye' mode of the Allen Telescope Array as a test case. We gauge the performance of several RFI mitigation techniques by adding dispersed signals to data containing RFI and comparing false alarm rates at the observed signal-to-noise ratios of the added signals. We find that Huber filtering is most effective at removing broadband interferers, while frequency centering is most effective at removing narrow frequency interferers. Neither of these methods is effective over a broad range of interferers. A method that combines Huber filtering and adaptive interference cancelation provides the lowest number of false positives over the interferers considered here. The methods developed here have application to other searches for dispersed pulses in incoherent spectra, especially those involving multiple beam systems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

MODELING THE FREQUENCY DEPENDENCE OF RADIO BEAMS FOR CONE-DOMINANT PULSARS

Beam radii for cone-dominant pulsars follow a power-law relation with frequency, thetav = ({nu}/{nu}{sub 0}) {sup k} + thetav{sub 0}, which has not been well explained in previous works. We study this frequency dependence of beam radius (FDB) for cone-dominant pulsars by using the curvature radiation mechanism. Considering various density and energy distributions of particles in the pulsar open field-line region, we numerically simulate the emission intensity distribution across emission height and rotation phase, get integrated profiles at different frequencies, and obtain the FDB curves. For the density model of a conal-like distribution, the simulated profiles always shrink to one component at high frequencies. In the density model with two separated density patches, the profiles generally have two distinct components, and the power-law indices k are found to be in the range from -0.1 to -2.5, consistent with observational results. Energy distributions of streaming particles have significant influence on the frequency-dependence behavior. Radial energy decay of particles is desired to get proper thetav{sub 0} in models. We conclude that by using the curvature radiation mechanism, the observed FDB for the cone-dominant pulsars can only be explained by the emission model of particles in two density patches with a Gaussian energy distribution and a radial energy loss.

79 ASTRONOMY AND ASTROPHYSICS↗