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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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Linear analysis of damped flexibly mounted rolling element bearings influence on dynamic rotor unbalance response, including optimum support characteristics
Analytical procedures and digital computer code are presented for the dynamic analysis of a flexible spacecraft with rotating components. Topics, considered include: (1) nonlinear response in the time domain, and (2) linear response in the frequency domain. The spacecraft is assumed to consist of an assembly of connected rigid or flexible subassemblies. The total system is not restricted to a topological connection arrangement and may be acting under the influence of passive or active control systems and external environments. The analytics and associated digital code provide the user with the capability to establish spacecraft system nonlinear total response for specified initial conditions, linear perturbation response about a calculated or specified nominal motion, general frequency response and graphical display, and spacecraft system stability analysis.
We focus on studying the opacity of iron, chromium, and nickel plasmas at conditions relevant to experiments carried out at Sandia National Laboratories. In this work, we calculate the photoabsorption cross sections and subsequent opacity for plasmas using linear-response time-dependent density functional theory (TD-DFT). Our results indicate that the physics of channel mixing accounted for in linear-response TD-DFT leads to an increase in the opacity in the bound-free quasicontinuum, where the Sandia experiments indicate that models underpredict iron opacity. However, the increase seen in our calculations is only in the range of 5%–10%. Further, we do not see any change in this trend for chromium and nickel. This behavior indicates that channel mixing effects do not explain the trends in opacity observed in the Sandia experiments.
Entanglement is a defining feature of quantum mechanics that can be a resource in engineered and natural systems, but measuring entanglement in experiment remains elusive especially for large chemical systems. Most practical approaches require determining and measuring a suitable entanglement witness which provides some level of information about the entanglement structure of the probed state. A fundamental quantity of quantum metrology is the quantum Fisher information (QFI), which is a rigorous witness of multipartite entanglement that can be evaluated from linear response functions for certain states. Here, in this paper, we explore measuring the QFI of molecular exciton states of the first-excitation subspace from spectroscopy. In particular, we utilize the fact that the linear response of a pure state subject to a weak electric field over all possible driving frequencies encodes the variance of the collective dipole moment in the probed state, which is a valid measure for QFI. The systems that are investigated include the molecular dimer, N-site linear aggregate with nearest-neighbor coupling, and N-site circular aggregate, all modeled as a collection of interacting qubits. Our theoretical analysis shows that the variance of the collective dipole moment in the brightest dipole-allowed eigenstate is the maximum QFI. The optical response of a thermally equilibrated state in the first-excitation subspace is also a valid QFI. Theoretical predictions of the measured QFI for realistic linear dye aggregates as a function of temperature and energetic disorder due to static variations of the host matrix show that two- to three-partite entanglement is realizable. This paper lays some groundwork and inspires measurement of multipartite entanglement of molecular excitons with ultrafast pump-probe experiments.
A number of vortex shedding flowmeter designs for flow measurements in liquid oxygen ducts on the space shuttle main engines have been tested in a high head water flow test facility. The results have shown that a vortex shedding element or vane spanning the duct can give a linear response to an average flow velocity of 46 m/s (150 ft/s) in a 1 1/2 inch nominal (41 mm actual) diameter duct while a vane partially spanning the duct can give a linear response to velocities exceeding 55 m/s (180 ft/s). The maximum pressure drops across the flow sensing elements extrapolate to less than 0.7 MPa (100 psi) at 56 m/s (184 ft/s) for liquid oxygen. The test results indicate that the vanes probably cannot be scaled up with pipe size, at least not linearly.
The transport across a Kondo-correlated quantum dot coupled to two leads with independent temperatures and chemical potentials is studied using a controlled nonperturbative, and in this sense numerically exact, treatment based on a hybrid numerical renormalization group combined with time-dependent density matrix renormalization group (NRG-tDMRG). In the Kondo regime, for sufficiently large fixed voltage bias V ≳ T K , with T K the Kondo temperature, we find a peak in the conductance vs the temperature gradient ΔT = T R - T L across left and right lead. Focusing then on zero voltage bias but finite ΔT far beyond linear response, we reveal the dependence of the characteristic zero-bias conductance on the individual lead temperatures. Here, we find that the finite-ΔT data behaves quantitatively similar to linear response with an effective equilibrium temperature derived from the different lead temperatures. The regime of sign changes in the Seebeck coefficient, signaling the presence of Kondo correlations, and its dependence on the individual lead temperatures provide a complete picture of the Kondo regime in the presence of finite-temperature gradients. The results from the zero-bias conductance and Seebeck coefficient studies unveil an approximate “Kondo circle” in the T L /T R plane as the regime within which the Kondo correlations dominate. We also study the heat current and the corresponding heat conductance vs finite ΔT. We provide a polynomial fit for our numerical results for the thermocurrent as a function of the individual lead temperatures, which may be used to fit experimental data in the Kondo regime.
We present a study which shows encouraging stability of the response linearity for a simulated high granularity calorimeter module reconstructed by a CNN model to miscalibration, bias, and noise effects. Our results also show an intuitive, quantifiable relationship between these factors and the calibration parameters. We trained a CNN model to reconstruct energy in the calorimeter module using simulated single-pion events; we then observed the response of the model under various miscalibration, bias, and noise conditions that affected the model input. From these data, we estimated linear response models to calibrate the CNN. We also quantified the relationship between these factors and the calibration parameters by regression analysis.
The multi-phase transport model (AMPT) is used to study the effects of the parton-scattering cross-sections (σ pp ) and hadronic re-scattering on the linear contributions to the flow harmonic v 4 , the non-linear response coefficients, and the correlations between different order flow symmetry planes in Au + Au collisions at 200 GeV. The model results, which agree with current experimental measurements, indicate that the higher-order flow harmonics are sensitive to the σ pp variations. However, the non-linear response coefficients and the correlations between different order flow symmetry planes are σ pp independent. Furthermore, these results suggest that further detailed experimental measurements which span a broad range of collision systems and beam energies could serve as an additional constraint for the theoretical models' calculations.
The ability to rapidly detect and characterize the chemistry of trace quantities of inorganic species has multiple potential applications, including nuclear safeguards, nuclear forensics, and environmental monitoring. Some mass spectrometric methods currently exist, but they are costly and time-intensive, often destroying chemical information in the process of ionization. Ambient mass spectrometry is a relatively new analytical method in which samples are introduced to the mass spectrometer from atmospheric pressure, rather than from high vacuum. Ambient MS can operate with gentler ionization methods such as electrospray ionization (ESI) and paper-spray ionization (PSI), reducing fragmentation and preserving the chemical information of the analyte. This may be useful for determining the intended purpose of material in a sample. Strontium, part of nuclear fallout, is analyzed here to test these new analytical methods for viability. Electrospray ionization mass spectrometry functions by spraying the sample as a solution through a needle charged to a few kV. A nebulizing gas flows out along with the sample to create the spray before droplets enter a drying chamber with heated drying gas to remove the solvent molecules. From there bare analyte ions enter the mass spectrometer. This method has the advantage of relatively fast sample preparation and stable ionization. More stable ionization produces higher-quality data. Paper-spray ionization mass spectrometry operates by applying sample to a paper triangle. The paper triangle is then electrified in a metal clamp to a few kV before spray solvent is applied. The spray solvent transports analyte in the sample to the tip, where it is ionized and enters the mass spectrometer. One advantage of this method is reduced sample preparation - an analyst can even swipe a surface and cut a triangle directly from the swipe. The data analysis serves to rapidly process tens of samples all at once. The mass spectrometer outputs a file containing a few hundred spectra for each sample. The pipeline processes each one to identify peaks of interest. A full palette of data analysis metrics are generated, including plots of the raw data and plots of calculated values such as isotopic ratios. The pipeline filters the raw data to remove noise and background peaks, as well as peaks representing detector saturation. A heat map is generated to show the overall spectrum in mass-time- intensity space. Post-processing, we obtained the desired calibration curves, demonstrating that both ESI-MS and PSI-MS are viable methods for quantifying trace amounts of inorganics while retaining their chemical speciation information. ESI-MS demonstrated a linear response region of 100 ppb to 20 ppm, with a limit-of-detection of around 100 ppb. At top left is an example spectrum with the {sup 88}SrNO{sub 3} peak identified to show the retention of chemical speciation. PSI-MS showed a linear response region of around 1 ppb to 1 ppm, with a limit-of-detection of near 1 ppb. PSI-MS produced more erratic results than ESI-MS, likely due to the variability in ionization resulting from manual positioning of the paper triangle near the MS inlet. Future efforts will focus on improving the repeatability of PSI-MS as well as analyzing other species of interest such as cerium and uranium. Improvements will also be made to create more reliable data extraction and intelligent data filtering.
Abstract Methods in system identification are used to obtain linear time-invariant state-space models that describe how horizontal averages of temperature and humidity of a large cumulus ensemble evolve with time under small forcing. The cumulus ensemble studied here is simulated with cloud-system-resolving models in radiative–convective equilibrium. The identified models extend steady-state linear response functions used in past studies and provide accurate descriptions of the transfer function, the noise model, and the behavior of cumulus convection when coupled with two-dimensional gravity waves. A novel procedure is developed to convert the state-space models into an interpretable form, which is used to elucidate and quantify memory in cumulus convection. The linear problem studied here serves as a useful reference point for more general efforts to obtain data-driven and interpretable parameterizations of cumulus convection.
Controlling thermodynamic cycles to minimize the dissipated heat is a long-standing goal in thermodynamics, and more recently, a central challenge in stochastic thermodynamics for nanoscale systems. Here, we introduce a theoretical and computational framework for optimizing nonequilibrium control protocols that can transform a system between two distributions in a minimally dissipative fashion. These protocols optimally transport a system along paths through the space of probability distributions that minimize the dissipative cost of a transformation. Furthermore, we show that the thermodynamic metric—determined via a linear response approach—can be directly derived from the same objective function that is optimized in the optimal transport problem, thus providing a unified perspective on thermodynamic geometries. As a result, we investigate this unified geometric framework in two model systems and observe that our procedure for optimizing control protocols is robust beyond linear response.
Monsoon rainfall anomalies are often organized into dynamical modes that are more predictable than rainfall at specific locations. Here a linear response function (LRF) is constructed to extract the neutral modes (NM) of the dynamical atmospheric system and their optimal forcing that govern precipitation variability, providing a dynamical underpinning for the empirically derived, recurrent rainfall patterns. The leading mode (NM1) features a shift in the Atlantic ITCZ, a drying over the Indian Ocean and Indian subcontinent, and a “South-Flood-North Drought (SFND)” pattern over eastern China, a pattern inferable from changes in the atmospheric energy flow forced by the corresponding optimal forcing and further enhanced by the water vapor and cloud feedbacks. Moreover, the slow evolving component of the NM1 in response to CO2 forcing can be skillfully predicted by running the ocean heat uptake through the LRF, implicating a deterministic ocean dynamic source for the NM1-like trend under climate warming.
Here, we study a chain of alternating hot and cold electronic nanocavities—connected to one another via resonant-tunneling quantum dots—with the intent of achieving precise thermal control across the chain. This is accomplished by positioning the dots' energy levels such that a predetermined distribution of heat currents is realized across the chain in the steady state. The number of electrons in each cavity is conserved in the steady state which constrains the cavities' chemical potentials. We determine these chemical potentials analytically in the linear response regime where the energy differences between the dots' resonant levels and the neighboring chemical potentials are much smaller than the thermal energy. In this regime, the thermal control problem can be solved exactly, while, in the general case, thermal control can only be achieved in a relative sense, that is, when one only preassigns the ratios between different heat currents. We apply our results to two different cases: We first demonstrate that a “heat switch” can be easily realized with three coupled cavities, and then we show that our linear response results can provide accurate results in situations with a large number of cavities.
This paper presents results and analyses of applying an international space data compression standard to weather radar measurements that can easily span 8 orders of magnitude and typically require a large storage capacity as well as significant bandwidth for transmission. By varying the degree of the data compression, we analyzed the non-linear response of models that relate measured radar reflectivity and/or Doppler spectra to the moments and properties of the particle size distribution characterizing clouds and precipitation. Preliminary results for the meteorologically important phenomena of clouds and light rain indicate that for a 0.5 dB calibration uncertainty, typical for the ground-based pulsed-Doppler 94 GHz (or 3.2 mm, W-band) weather radar used as a proxy for spaceborne radar in this study, a lossless compression ratio of only 1.2 is achievable. However, further analyses of the non-linear response of various models of rainfall rate, liquid water content and median volume diameter show that a lossy data compression ratio exceeding 15 is realizable. The exploratory analyses presented are relevant to future satellite missions, where the transmission bandwidth is premium and storage requirements of vast volumes of data, potentially problematic.
A number of issues involving the postbuckling of doubly-curved panels exposed to a non-uniform temperature field and subjected to a system of mechanical loads are considered in this paper. Effects played by transverse shear, initial geometric imperfections, membrane and thickness-wise temperature gradient, tangential edge constraints, linear/non-linear elastic foundation are incorporated and their implications on the non-linear response behavior of shells are discussed. Issues related with the delay of the occurrence of the snap-through buckling, alleviation of its intensity and even with its removal are addressed and remarks on conditions rendering a curved panel insensitive to initial geometric imperfections are included. Results on small vibration of shells about sub- and post-critical ranges are provided and structural modeling issues playing a non-negligible role towards a reliable prediction of the postbuckling behavior of shells under complex loading conditions are discussed. Results on non-linear response of flat reinforced panels subjected to thermomechanical loads are also presented. Finally, problems not covered by this article are briefly indicated.
Electronically excited states characterized by intramolecular charge transfer play an essential role in many biological processes and optical devices. The ability to make quantitative ab initio predictions of the relative energetics involved is a challenging yet desirable goal, especially for large molecules in solution. In this work, we present a data set of 61 experimental measurements of absorption and emission processes, both in the gas phase and in solvents representing a broad range of polarities, which involve intramolecular charge transfer mediated by a nonzero, "twisted" dihedral angle between one or more donor and acceptor subunits. Among a variety of density functionals investigated within the framework of linear-response theory, the "optimally tuned" LRC-ωPBE functional, which utilizes a system-specific yet nonempirical procedure to specify the range-separation parameter, emerges as the preferred choice. For the entire set of excitation energies, involving changes in dipole moment ranging from 4 to >20 Debye, the mean signed and absolute errors are 0.02 and 0.18 eV, respectively (compared, e.g., to -0.30 and 0.30 for PBE0, 0.44 and 0.47 for LRC-ωPBEh, 0.83 and 0.83 for ωB97X-V). We analyze the performance of polarizable continuum solvation models available in Q-Chem that partition the solvent response into fast and slow time scales, and clear trends emerge when measurements corresponding to the four small 4-(dimethylamino)benzonitrile (DMABN)-like molecules and a charged species are excluded. We make the case that the large errors found only for small molecules in the gas phase and weak solvents cannot be expected to improve via the optimal tuning procedure, which enforces a condition that is exact only in the well-separated donor-acceptor limit, and present empirical evidence implicating the outsized importance for small donor-acceptor systems of relaxation effects that cannot be accounted for by the linear-response time-dependent density functional theory within the adiabatic approximation. Finally, we demonstrate the utility of the optimally tuned density functional approach by targeting the charge-transfer states of a large biomimetic model system for light-harvesting structures in Photosystem II.
Abstract Within density functional theory (DFT), adding a Hubbard U correction can mitigate some of the deficiencies of local and semi-local exchange-correlation functionals, while maintaining computational efficiency. However, the accuracy of DFT+U largely depends on the chosen Hubbard U values. We propose an approach to determining the optimal U parameters for a given material by machine learning. The Bayesian optimization (BO) algorithm is used with an objective function formulated to reproduce the band structures produced by more accurate hybrid functionals. This approach is demonstrated for transition metal oxides, europium chalcogenides, and narrow-gap semiconductors. The band structures obtained using the BO U values are in agreement with hybrid functional results. Additionally, comparison to the linear response (LR) approach to determining U demonstrates that the BO method is superior.
The Geoscience Laser Altimeter System (GLAS) on board ICESat spacecraft measures the surface height (altimetry) via the time of flight of its 1064 nm laser pulse. The GLAS laser transmitter produces 6 ns wide pulses with 70 mJ energy at 1064 nm at a 40 Hz rate. The altimeter receiver consists of a telescope, aft optics, a silicon avalanche photodiode, and electronic amplifiers. The transmitted and echo pulse waveforms are digitized at 1 GHz rate. The laser pulse time of flight is determined on the ground from the two digitized pulse waveforms and their positions in the full waveform record (about 5.4 ms ong) by computing the pulse centroids or by curve fitting. The GLAS receiver algorithms in on board software selects the two waveform segments containing the transmitted and the echo pulses and sends them to ground. The probability of echo pulse detection and the accuracy of time of flight measurement depend on the received signal level, the background light within the receiver field of view, the inherent detector and amplifier noise, the quantization of the digitizer, and some times by cloud obscurations. A receiver model has been developed to calculate the probability of detection and accuracy of the altimeter measurements with these noise sources. From prelaunch testing, the minimum detectable echo pulse energy for 90% detection probability was about 0.1 fj/pulse onto the detector. Such a receiver sensitivity allows GLAS to measure the surface height through clouds with optical density less than 2. The echo pulse energy required to achieve 10 cm ranging accuracy was found to be about 3 times higher than the minimum detectable signal level. The smallest single shot range measurement error, which was determined by ranging to a fixed target with strong echo pulses and no background light, was 2 to 3cm. The maximum linear response echo pulse energy was 10 fJ/pulse for the strongest echo signals, assuming a Lambertian scattering snow surface, clear sky atmosphere transmission, and no pulse width spreading due to surface slopes. Results from the initial 38 days of GLAS operation on-orbit with Laser 1, showed the echo pulse energies varied, as expected, over a wide dynamic range due to the variability of atmosphere transmission and Earth surface characteristics. The receiver was able to reliably detect the ground surface echoes and measure time of flight under such dynamic conditions, except when there were dense clouds. When over Antarctica, the echo pulse energies were several times stronger than predicted. This suggests that the 1064 nm backscattering from the snow pack and ice-sheet &ce are not completely Lambertian but is somewhat peaked at opposit.ion. With Laser 1, the peak amplitude of the echo pulses from flat ice sheets under clear sky conditions exceeded the linear response range of the receiver, causing some pulse waveform distortion due to saturation. We have characterized the effects of receiver saturation on the time of flight, pulse width, and pulse energy measurements for flat surface by testing a night spare detector in the lab with simulated echo pulses. A data processing algorithm that minimizes the errors due to saturation for these measurements are described.