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Results for “path-integral methods”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Measurement of temperature and density fluctuations in turbulence using an ultraviolet laser

Noninvasive measurement of density and temperature fluctuations in turbulent air flow was examined. The approach used fluorescence of oxygen molecules which are selectively excited by a tunable vacuum ultraviolet laser beam. The strength of the fluorescence signal and its dependence on laser wavelength vary with the density and temperature of the air in the laser beam. Because fluorescence can be detected at 90 degrees from the beam propagation direction, spatial resolution in three dimensions, rather than path-integrated measurements can be achieved. With spatial resolutions of the order of a millimeter and at supersonic air velocities it is necessary to perform each measurement in a time of the order of a microsecond; this is possible by by using laser pulses of ten nanosecond duration. In this method atmospheric O2 is excited by the emission of a tunable ArF excimer laser, and the fluorescence, which spans the 210 to 420 range, is detected by an ultraviolet phototube.

Massey, G. A.↗
DOE OSTI2021

High-sensitivity gas-mapping 3D imager and method of operation

Measurement apparatuses and methods are disclosed for generating high-precision and -accuracy gas concentration maps that can be overlaid with 3D topographic images by rapidly scanning one or several modulated laser beams with a spatially-encoded transmitter over a scene to build-up imagery. Independent measurements of the topographic target distance and path-integrated gas concentration are combined to yield a map of the path-averaged concentration between the sensor and each point in the image. This type of image is particularly useful for finding localized regions of elevated (or anomalous) gas concentration making it ideal for large-area leak detection and quantification applications including: oil and gas pipeline monitoring, chemical processing facility monitoring, and environmental monitoring.

Kreitinger, Aaron Thomas↗
DOE OSTI2023

High-sensitivity gas-mapping 3D imager and method of operation

Measurement apparatuses and methods are disclosed for generating high-precision and -accuracy gas concentration maps that can be overlaid with 3D topographic images by rapidly scanning one or several modulated laser beams with a spatially-encoded transmitter over a scene to build-up imagery. Independent measurements of the topographic target distance and path-integrated gas concentration are combined to yield a map of the path-averaged concentration between the sensor and each point in the image. This type of image is particularly useful for finding localized regions of elevated (or anomalous) gas concentration making it ideal for large-area leak detection and quantification applications including: oil and gas pipeline monitoring, chemical processing facility monitoring, and environmental monitoring.

Kreitinger, Aaron Thomas↗
DOE OSTI2020

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Effects of Uncertainty in TRMM Precipitation Radar Path Integrated Attenuation on Interannual Variations of Tropical Oceanic Rainfall

Considerable uncertainty surrounds the issue of whether precipitation over the tropical oceans (30 deg N/S) systematically changes with interannual sea-surface temperature (SST) anomalies that accompany El Nino (warm) and La Nina (cold) events. Time series of rainfall estimates from the Tropical Rainfall Measuring Mission (TRMM) Precipitation Radar (PR) over the tropical oceans show marked differences with estimates from two TRMM Microwave Imager (TMI) passive microwave algorithms. We show that path-integrated attenuation derived from the effects of precipitation on the radar return from the ocean surface exhibits interannual variability that agrees closely with the TMI time series. Our analysis of discrepancies between the PR rainfall and attenuation suggests that uncertainty in the assumed drop size distribution and associated attenuation/reflectivity/rainfall relationships inherent in single-frequency radar methods is a serious issue for studies of interannual variability.

Robertson, Franklin R.↗
NASA NTRS2022

Correction of Path Integrated Attenuation Estimates Considering the Soil Moisture Effect for the Gpm Dual-Frequency Precipitation Radar

Spaceborne precipitation radars, including the Tropical Rainfall Measuring Mission’s Precipitation Radar (PR) and the Global Precipitation Measurement Mission’s Dual-Frequency Precipitation Radar (DPR), measure not only precipitation echoes but surface echoes as well, the latter of which are used to estimate the path-integrated attenuation (PIA) in the surface reference technique (SRT). In our previous study based on analyzing PR measurements, we found that attenuation-free surface backscattering cross sections (denoted by s0e) over land increased in the presence of precipitation. This behavior, called the soil moisture effect, causes an underestimate of the PIA by the SRT as the method does not explicitly consider this effect. In this study, measurements made by Ku-band Precipitation Radar (KuPR) and Ka-band Precipitation Radar (KaPR), which comprise the DPR, were analyzed to examine whether KuPR and KaPR exhibit similar dependencies on the soil moisture as does the PR. For both KuPR and KaPR, an increase in s0e was observed for a large portion of the land area, except for forests and deserts. Results from the Hitschfeld–Bordan (HB) method suggest that s0e increases with the surface precipitation rate for light precipitation events. Meanwhile, for heavy precipitation, owing to the degradation of the HB method, it is difficult to estimate s0e quantitatively. Thus, a correction method for PIA that considers the soil moisture effect was developed and implemented into the DPR standard algorithm. With this correction, the surface precipitation rate estimates increased by approximately 18%for KuPR and 15%for the normal scan of KaPR over land.

Shinta Seto↗
DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

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

Matrix-Model Simulations Using Quantum Computing, Deep Learning, and Lattice Monte Carlo

Matrix quantum mechanics plays various important roles in theoretical physics, such as a holographic description of quantum black holes, and it underpins the only practical numerical approach to the study of complex high-dimensional supergravity theories. Understanding quantum black holes and the role of entanglement in a holographic setup is of paramount importance for the realization of a quantum theory of gravity. Moreover, a complete numerical understanding of the holographic duality and the emergence of geometric space-time features from microscopic degrees of freedom could pave the way for new discoveries in quantum information science. Euclidean lattice Monte Carlo simulations are the de facto numerical tool for understanding the spectrum of large matrix models and have been used to test the holographic duality. However, they are not tailored to extract dynamical properties or even the quantum wave function of the ground state of matrix models. Quantum computing and deep learning provide potentially useful approaches to study the dynamics of matrix quantum mechanics. If successful in the context of matrix models, these rapidly improving numerical techniques could become the new Swiss army knife of quantum gravity practitioners. In this paper, we perform the first systematic survey for quantum computing and deep-learning approaches to matrix quantum mechanics, comparing them to lattice Monte Carlo simulations. These provide baseline benchmarks before addressing more complicated problems. In particular, we test the performance of each method by calculating the low-energy spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2002

Estimation of High-Frequency Earth-Space Radio Wave Signals via Ground-Based Polarimetric Radar Observations

Expanding human presence in space, and enabling the commercialization of this frontier, is part of the strategic goals for NASA's Human Exploration and Development of Space (HEDS) enterprise. Future near-Earth and planetary missions will support the use of high-frequency Earth-space communication systems. Additionally, increased commercial demand on low-frequency Earth-space links in the S- and C-band spectra have led to increased interest in the use of higher frequencies in regions like Ku and Ka-band. Attenuation of high-frequency signals, due to a precipitating medium, can be quite severe and can cause considerable disruptions in a communications link that traverses such a medium. Previously, ground radar measurements were made along the Earth-space path and compared to satellite beacon data that was transmitted to a ground station. In this paper, quantitative estimation of the attenuation along the propagation path is made via inter-comparisons of radar data taken from the Tropical Rainfall Measuring Mission (TRMM) Precipitation Radar (PR) and ground-based polarimetric radar observations. Theoretical relationships between the expected specific attenuation (k) of spaceborne measurements with ground-based measurements of reflectivity (Zh) and differential propagation phase shift (Kdp) are developed for various hydrometeors that could be present along the propagation path, which are used to estimate the two-way path-integrated attenuation (PIA) on the PR return echo. Resolution volume matching and alignment of the radar systems is performed, and a direct comparison of PR return echo with ground radar attenuation estimates is made directly on a beam-by-beam basis. The technique is validated using data collected from the TExas and Florida UNderflights (TEFLUN-B) experiment and the TRMM large Biosphere-Atmosphere experiment in Amazonia (LBA) campaign. Attenuation estimation derived from this method can be used for strategiC planning of communication systems for future HEDS missions.

Bolen, Steve↗
NASA NTRS2015

An Initial Assessment of the Surface Reference Technique Applied to Data from the Dual-Frequency Precipitation Radar (DPR) on the GPM Satellite

It has long been recognized that path-integrated attenuation (PIA) can be used to improve precipitation estimates from high-frequency weather radar data. One approach that provides an estimate of this quantity from airborne or spaceborne radar data is the surface reference technique (SRT), which uses measurements of the surface cross section in the presence and absence of precipitation. Measurements from the dual-frequency precipitation radar (DPR) on the Global Precipitation Measurement (GPM) satellite afford the first opportunity to test the method for spaceborne radar data at Ka band as well as for the Ku-band-Ka-band combination. The study begins by reviewing the basis of the single- and dual-frequency SRT. As the performance of the method is closely tied to the behavior of the normalized radar cross section (NRCS or sigma(0)) of the surface, the statistics of sigma(0) derived from DPR measurements are given as a function of incidence angle and frequency for ocean and land backgrounds over a 1-month period. Several independent estimates of the PIA, formed by means of different surface reference datasets, can be used to test the consistency of the method since, in the absence of error, the estimates should be identical. Along with theoretical considerations, the comparisons provide an initial assessment of the performance of the single- and dual-frequency SRT for the DPR. The study finds that the dual-frequency SRT can provide improvement in the accuracy of path attenuation estimates relative to the single-frequency method, particularly at Ku band.

space-borne weather radars↗
DOE OSTI2022

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green’s function theory of band structure renormalization that incorporates localization and self-trapping. Here, we show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Measurements on a shock wave generated by a solar flare

It is shown that path-integrated radio-scattering measurements of the solar wind velocity yield higher estimates than those of point measurements. The post-shock speed is determined from radio scattering measurements by selection of the maximum of the radio-scattering deduced from the velocity-time curve, whereas velocity points on the rising edge of the shock underestimate the post-shock gas velocity, and therefore the shock speed. However, it is suggested that large uncertainties reside in using radio techniques for measurements of parameters of the shock wave, and the uncertainties may be large enough to encompass the lower velocity values calculated by a point method of measurement.

Woo, R.↗
NASA NTRS2006

The Potential of Water Vapor & Precipitation Estimation with a Differential-frequency Radar

In the presence of rain, the radar return powers from a three-frequency radar, with center frequency at 22.235 GHz and upper and lower frequencies chosen with equal water vapor absorption coefficients, can be used to estimate water vapor density and parameters of the precipitation. A linear combination of differential measurements between the center and lower frequencies on one hand and the upper and lower frequencies on the other provide an estimate of differential water vapor absorption. Conversely, the difference in radar reflectivity factors (in dB) between the upper and lower frequencies is independent of water vapor absorption and can be used to estimate the median mass diameter of the hydrometeors. For a down-looking radar, path-integrated estimates of water vapor absorption may be possible under rain-free as well as raining conditions by using the surface returns at the three frequencies. Cross-talk or interference between the precipitation and water vapor estimates depends on the frequency separation of the channels as well as on the phase state and the median mass diameter of the hydrometeors. Simulations of the retrieval of water vapor absorption show that the largest source of variability arises from the variance in the measured radar return powers while the largest biases occur in the mixed-phase region. Use of high pulse repetition frequencies and signal whitening methods may be needed to obtain the large number of independent samples required. Measurements over a fractional bandwidth, defined as the ratio of the difference between the upper and lower frequencies to the center frequency, up to about 0.2 should be passible in a differential frequency mode, where a single transceiver and antenna are used. Difficulties in frequency allocation may require alternative choices of frequency where the water vapor absorptions at the low and high frequencies are unequal. We consider the degradation in the retrieval accuracy when the frequencies are not optimum.

Meneghini, Robert↗
DOE OSTI2021

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and FT coupled cluster theory, we find that ph-FT-AFQMC is sufficiently accurate at high to intermediate electronic densities. We show, both analytically and numerically, that the phaseless constraint at FT is fundamentally different from its zero-temperature counterpart (i.e., ph-ZT-AFQMC), and generally, one should not expect ph-FT-AFQMC to agree with ph-ZT-AFQMC in the low-temperature limit. With an efficient implementation, we are able to compare exchange-correlation energies to the existing results in the thermodynamic limit and find that the existing parameterizations are highly accurate. In particular, we found that ph-FT-AFQMC exchange-correlation energies are in better agreement with a known parameterization than is restricted path-integral MC in the regime of Θ ≤ 0.5 and rs ≤ 2, which highlights the strength of ph-FT-AFQMC.

Lee, Joonho (ORCID:0000000296671081)↗
DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Unified wavefront singularity characterization of three-dimensional elastodynamic time-domain half-space Green's function under impulsive boundary and internal loads

Founded on a novel analytical formulation that led to a rigorous yet compact path-integral representation of the time-domain elastodynamic half-space Green's function, a unified analysis of the possible occurrence of different singular wavefront behaviour in the response under arbitrary impulsive internal or surface point loads at arbitrary source-receiver locations is presented. With the decomposition of the general solution into distinct initiating and reflected wave group integrals that share a common factored format and simple contour definitions, the mathematical framework is shown to allow a straightforward identification of the specific conditions and the particular wave groups that are responsible for the singular wavefront phenomena without resorting to advanced analytic function theories or asymptotic methods. Analytic characterizations of the nature, strength and direction of all intrinsic singular wavefront behaviours of the three-dimensional Green's function in three canonical cases of source-receiver configurations are given in a dual integral-closed form format to facilitate their theoretical understanding as well as computational applications. Graphical illustrations of their variation with the source-receiver configuration and the medium's Poisson's ratio together with relevant comparison and clarifications of some classical treatments are included.

Green’s functions↗
DOE OSTI2020

Benchmarking boron carbide equation of state using computation and experiment

Boron carbide ( B 4 C ) is of both fundamental scientific and practical interest due to its structural complexity and how it changes upon compression, as well as its many industrial uses and potential for use in inertial confinement fusion (ICF) and high-energy density physics experiments. Here, we report the results of a comprehensive computational study of the equation of state (EOS) of B 4 C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up to 61 megabar from planar shock experiments performed at the National Ignition Facility (NIF). Our computational methods include path integral Monte Carlo, activity expansion, as well as all-electron Green's function Korringa-Kohn-Rostoker and molecular dynamics that are both based on density functional theory. We calculate the pressure-internal energy EOS of B 4 C over a broad range of temperatures ( ~ 6 × 10 3 – 5 × 10 8 K) and densities (0.025–50 g / cm 3 ). We assess that the largest discrepancies between theoretical predictions are ≲ 5 % near the compression maximum at 1– 2 × 10 6 K. This is the warm-dense state in which the K shell significantly ionizes and has posed grand challenges to theory and experiment. By comparing with different EOS models, we find a Purgatorio model (LEOS 2122) that agrees with our calculations. The maximum discrepancies in pressure between our first-principles predictions and LEOS 2122 are ~ 18 % and occur at temperatures between 6 × 10 3 – 2 × 10 5 K, which we believe originate from differences in the ion thermal term and the cold curve that are modeled in LEOS 2122 in comparison with our first-principles calculations. To account for potential differences in the ion thermal term, we have developed three new equation-of-state models that are consistent with theoretical calculations and experiment. We apply these new models to 1D hydrodynamic simulations of a polar direct-drive NIF implosion, demonstrating that these new models are now available for future ICF design studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗