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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Effect of electron-phonon interaction on resistivity of some heavy fermion (HF) systems

Here, we have analyzed the electron-phonon interaction in the Periodic Anderson Model (PAM) to describe the temperature dependence of resistivity in some heavy fermion (HF) systems for finite wave vector (q) and for finite temperature (T). Since the resistivity is related to the imaginary part of the electron self energy, the expression for the same is evaluated through double time temperature dependant Green function technique of the Zubarev type. The effect of different system parameters namely the position of 4f level, E{sub 0} and the electron - phonon coupling strengths on resistivity have been studied. The results obtained give satisfactory explanations to the experimental observations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Parametric effects in nanobeams and AFM

Vibration dynamics of forced cantilever beams that are used in nanotechnology such as atomic force microscope modeling and carbon nanotubes is considered in terms of a fundamental response within a matrix framework. The modeling equations are written as a matrix differential equation subject to tip-sample general boundary conditions. At the junctions, where there are discontinuities due to different material or beam thickness, compatibility conditions are prescribed. Forced responses are given by convolution of the input load with the time domain Green matrix function. The corresponding matrix transfer function and modes of a multispan cantilever beam are determined in terms of solution basis of the same shape generated by a fundamental solution. Simulations were performed for a three stepped beam with a piezoelectric patch subject to pulse forcing terms and with surface effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Mason–Weaver theory: Revised and extended for a semi-infinite domain

Mason and Weaver developed equations to describe small particles settling under the influence of gravity and Brownian motion, including the limiting case for an infinitely deep suspension. We encountered this common convection–diffusion equation and no-flux boundary conditions in a model for dynamics of adsorbed polymers in dead end pores of a depolymerization catalyst. Close examination reveals that the Mason–Weaver solution is not correct for the infinite domain with a non-uniform initial condition. In this paper, we obtain the time dependent Green’s function for the no flux boundary condition and also for a more general reactive boundary condition. We demonstrate how the results provide solutions, via superposition, which provide solutions for several boundary conditions and all initial conditions.

Chen, Ziqiu↗
DOE OSTI2019

Efficient prediction of time- and angle-resolved photoemission spectroscopy measurements on a nonequilibrium BCS superconductor

We study how time- and angle-resolved photoemission (tr-ARPES) reveals the dynamics of BCS-type, s -wave superconducting systems with time-varying order parameters. Approximate methods are discussed, based on previous approaches to either optical conductivity or quantum dot transport, to enable computationally efficient prediction of photoemission spectra. One use of such predictions is to enable extraction of the underlying order parameter dynamics from experimental data, which is topical given the rapidly growing use of tr-ARPES in studying unconventional superconductivity. The methods considered model the two-time lesser Green's functions with an approximated lesser self-energy that describes relaxation by coupling of the system to two types of baths. The approach primarily used here also takes into consideration the relaxation of the excited states into equilibrium by explicitly including the level-broadening of the retarded and advanced Green's functions. Here, we present equilibrium and nonequilibrium calculations of tr-ARPES spectrum from our model and discuss the signatures of different types of superconducting dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Displacements of the earth's surface due to atmospheric loading - Effects of gravity and baseline measurements

Atmospheric mass loads and deforms the earth's crust. By performing a convolution sum between daily, global barometric pressure data and mass loading Green's functions, the time dependent effects of atmospheric loading, including those associated with short-term synoptic storms, on surface point positioning measurements and surface gravity observations are estimated. The response for both an oceanless earth and an earth with an inverted barometer ocean is calculated. Load responses for near-coastal stations are significantly affected by the inclusion of an inverted barometer ocean. Peak-to-peak vertical displacements are frequently 15-20 mm with accompanying gravity perturbations of 3-6 micro Gal. Baseline changes can be as large as 20 mm or more. The perturbations are largest at higher latitudes and during winter months. These amplitudes are consistent with the results of Rabbel and Zschau (1985), who modeled synoptic pressure disturbances as Gaussian functions of radius around a central point. Deformation can be adequately computed using real pressure data from points within about 1000 km of the station. Knowledge of local pressure, alone, is not sufficient. Rabbel and Zschau's hypothesized corrections for these displacements, which use local pressure and the regionally averaged pressure, prove accurate at points well inland but are, in general, inadequate within a few hundred kilometers of the coast.

Van Dam, T. M.↗
DOE OSTI2012

A DATABASE OF >20 keV ELECTRON GREEN'S FUNCTIONS OF INTERPLANETARY TRANSPORT AT 1 AU

We use interplanetary transport simulations to compute a database of electron Green's functions, i.e., differential intensities resulting at the spacecraft position from an impulsive injection of energetic (>20 keV) electrons close to the Sun, for a large number of values of two standard interplanetary transport parameters: the scattering mean free path and the solar wind speed. The nominal energy channels of the ACE, STEREO, and Wind spacecraft have been used in the interplanetary transport simulations to conceive a unique tool for the study of near-relativistic electron events observed at 1 AU. In this paper, we quantify the characteristic times of the Green's functions (onset and peak time, rise and decay phase duration) as a function of the interplanetary transport conditions. We use the database to calculate the FWHM of the pitch-angle distributions at different times of the event and under different scattering conditions. This allows us to provide a first quantitative result that can be compared with observations, and to assess the validity of the frequently used term beam-like pitch-angle distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effect of Time Window and Spectral Measurement Options on Empirical Green’s Function Analysis Using DAS Array and Seismic Stations

The recorded seismic waveform is a convolution of event source term, path term, and station term. Removing high-frequency attenuation due to path effect is a challenging problem. Empirical Green’s function (EGF) method uses nearly collocated small earthquakes to correct the path and station terms for larger events recorded at the same station. However, this method is subject to variability due to many factors. Here, we focus on three events that were well recorded by the seismic network and a rapid response distributed acoustic sensing (DAS) array. Using a suite of high-quality EGF events, we assess the influence of time window, spectral measurement options, and types of data on the spectral ratio and relative source time function (RSTF) results. Increased number of tapers (from 2 to 16) tends to increase the measured corner frequency and reduce the source complexity. Extended long time window (e.g., 30 s) tends to produce larger variability of corner frequency. The multitaper algorithm that simultaneously optimizes both target and EGF spectra produces the most stable corner-frequency measurements. The stacked spectral ratio and RSTF from the DAS array are more stable than two nearby seismic stations, and are comparable to stacked results from the seismic network, suggesting that DAS array has strong potential in source characterization.

58 GEOSCIENCES↗
DOE OSTI2021

Foundations of variational discrete action theory

Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the variational discrete action theory (VDAT), which exploits the advantages of both paradigms in order to approximately solve the ground state of quantum Hamiltonians. VDAT consists of two central components: the sequential product density matrix (SPD) ansatz and a discrete action associated with the SPD. The SPD is a variational ansatz inspired by the Trotter decomposition and characterized by an integer $\mathscr{N}$, recovering many well-known variational wave functions, in addition to the exact solution for $\mathscr{N}$ = ∞. The discrete action describes all dynamical information of an effective integer time evolution with respect to the SPD. We generalize the path integral to our integer time formalism, which converts a dynamic correlation function in integer time to a static correlation function in a compound space. We also generalize the usual many-body Green's function formalism to integer time, which results in analogous but distinct mathematical structures, yielding integer time versions of the generating functional, Dyson equation, and Bethe-Salpeter equation. We prove that the SPD can be exactly evaluated in the multiband Anderson impurity model (AIM) by summing a finite number of diagrams. For the multiband Hubbard model, we prove that the self-consistent canonical discrete action approximation (SCDA), which is the integer time analog of the dynamical mean-field theory, exactly evaluates the SPD for d = ∞. VDAT within the SCDA provides an efficient yet reliable method for capturing the local physics of quantum lattice models, which will have broad applications for strongly correlated electron materials. More generally, VDAT should find applications in various many-body problems in physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Real-time coupled-cluster approach for the cumulant Green's function

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green’s function based on the coupled-cluster equation of motion approach in an extension of our previous study. The approach yields a non-perturbative expression for the cumulant in terms of the solution to a set of coupled first order, non-linear differential equations. The method thereby adds non-linear corrections to traditional cumulant methods linear in the self energy. The approach is applied to the core-hole Green’s function and illustrated for a number of small molecular systems. For these systems we find that the non-linear contributions lead to significant improvements both for quasiparticle properties such as core-level binding energies, as well as the satellites corresponding to inelastic losses observed in photoemission spectra.

Vila, Fernando D.↗
NASA NTRS1953

Design of two-dimensional channels with prescribed velocity distributions along the channel walls

A general method of design is developed for two-dimensional unbranched channels with prescribed velocities as a function of arc length along the channel walls. The method is developed for both compressible and incompressible, irrotational, nonviscous flow and applies to the design of elbows, diffusers, nozzles, and so forth. In part I solutions are obtained by relaxation methods; in part II solutions are obtained by a Green's function. Five numerical examples are given in part I including three elbow designs with the same prescribed velocity as a function of arc length along the channel walls but with incompressible, linearized compressible, and compressible flow. One numerical example is presented in part II for an accelerating elbow with linearized compressible flow, and the time required for the solution by a Green's function in part II was considerably less than the time required for the same solution by relaxation methods in part I.

Stanitz, John D↗
DOE OSTI2014

Scattering problems in the fractional quantum mechanics governed by the 2D space-fractional Schrödinger equation

The 2D space-fractional Schrödinger equation in the time-independent and time-dependent cases for the scattering problems in the fractional quantum mechanics is studied. We define the Green's functions for the two cases and give the mathematical expression of them in infinite series form and in terms of some special functions. The asymptotic formulas of the Green's functions are also given, and applied to get the approximate wave functions for the fractional quantum scattering problems. These results contain those in the standard (integer) quantum mechanics as special cases, and can be applied to study the complex quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Time-dependent observables in heavy ion collisions. Part II. In search of pressure isotropization in the φ 4 theory

To understand the dynamics of thermalization in heavy ion collisions in the perturbative framework it is essential to first find corrections to the free-streaming classical gluon fields of the McLerran-Venugopalan model. The corrections that lead to deviations from free streaming (and that dominate at late proper time) would provide evidence for the onset of isotropization (and, possibly, thermalization) of the produced medium. To find such corrections we calculate the late-time two-point Green function and the energy-momentum tensor due to a single 2 → 2 scattering process involving two classical fields. To make the calculation tractable we employ the scalar φ 4 theory instead of QCD. We compare our exact diagrammatic results for these quantities to those in kinetic theory and find disagreement between the two. The disagreement is in the dependence on the proper time τ and, for the case of the two-point function, is also in the dependence on the space-time rapidity η: the exact diagrammatic calculation is, in fact, consistent with the free streaming scenario. Kinetic theory predicts a build-up of longitudinal pressure, which, however, is not observed in the exact calculation. We conclude that we find no evidence for the beginning of the transition from the free-streaming classical fields to the kinetic theory description of the produced matter after a single 2 → 2 rescattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Cumulant methods for electron-phonon problems. I. Perturbative expansions

Here in this work, we investigate the ability of the cumulant expansion (CE) to capture one-particle spectral information in electron-phonon coupled systems at both zero and finite temperatures. In particular, we present a comprehensive study of the second- and fourth-order CEs for the one-dimensional Holstein model as compared with numerically exact methods. We investigate both finite sized systems as well as the approach to the thermodynamic limit, drawing distinctions, and connections between the behavior of systems in and away from the thermodynamic limit that enable a greater understanding of the ability of the CE to capture real-frequency information across the full range of wave vectors. We find that for zero electronic momentum, the spectral function is well described by the second-order CE at low and high temperatures. However, for nonzero electronic momenta, the CE is only accurate at high temperature. We analyze the fourth-order cumulant and find that while it improves the description of the short-time dynamics encoded in the one-particle Green's function, it can introduce divergences in the time domain as well as unphysical negative spectral weight in the spectral function. When well-behaved, the fourth-order CE does provide notable accurate corrections to the second-order CE. Finally, we use our results to comment on the use of the CE as a tool for calculating transport behavior in the realistic ab initio modeling of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Finite-frequency Sensitivity Kernels in Spherical Geometry for Time–Distance Helioseismology

The inference of internal properties of the Sun from surface measurements of wave travel times is the goal of time–distance helioseismology. A critical step toward the accurate interpretation of shifts in travel time is the computation of sensitivity functions linking seismic measurements to internal structure. Here we calculate finite-frequency sensitivity kernels in spherical geometry for two-point measurements of travel time. We numerically build Green’s function by solving for it at each frequency and each degree of spherical harmonic and summing over all these pieces. These computations are performed in parallel (“embarrassingly”), thereby achieving significant speedup in wall-clock time. Kernels are calculated by invoking the first-order Born approximation connecting deviations in the wave field to perturbations in the operator. Validated flow kernels are shown to produce travel times within 0.47% of the true value for uniform flows up to 750 m s{sup −1}. We find that travel time can be obtained with errors of 1 ms or less for flows having magnitudes similar to meridional circulation. Alongside flows, we also compute and validate a sensitivity kernel for perturbations in sound speed. These accurate sensitivity kernels might improve the current inferences of subsurface flows significantly.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Reconstruction of Thermal Protection System Aeroheating using a Green’s Function Approach

Inverse heat transfer (IHT) techniques are often used to reconstruct the surface heating conditions on spacecraft thermal protection systems (TPS) during atmospheric entry. Current IHT techniques for entry spacecraft applications, however, demand substantial computational resources, and are impractical for analyses such as uncertainty quantification and real-time health monitoring. In this paper, a Green’s function sensor fusion approach is used to reconstruct the TPS surface aeroheating conditions on experimental spaceflight and ground test systems from collocated temperature and heat flux sensors embedded in the TPS. The algorithm leverages Green’s functions to model the heat conduction within the spacecraft TPS and stabilizes the recovery of the surface heating condition using the direct heat flux sensor measurement. The algorithm is validated using arc-jet ground test data and applied to the reconstruction of the Mars 2020 backshell heating during Martian atmospheric entry. The performance of the algorithm is benchmarked against a current state-of-the-art IHT framework, FIAT_Opt. The Green’s function-based reconstruction algorithm recovers the net hot-wall heat flux absorbed by the TPS and the incident heat flux from the atmospheric entry environment in close agreement with FIAT_Opt. Notably, computation of the surface heating condition is completed in three orders of magnitude less time with the Green’s function sensor fusion approach using a consumer-grade PC, versus with FIAT_Opt running on a high performance computer cluster. The efficiency of the algorithm is leveraged to compute the uncertainty contributions of input parameters to the total uncertainty in reconstructed Mars 2020 backshell heating for the full atmospheric entry heat pulse. The sensitivity analysis uncovers that, at different times throughout the entry heat pulse, uncertainties in the TPS specific heat, thermal conductivity, and emissivity are all dominant drivers of the reconstruction uncertainty. These results demonstrate Green’s functions and sensor-fusion techniques as promising IHT approaches to reconstruct atmospheric entry environments from TPS-embedded measurements, and highlight how these techniques may give access to post-flight analyses previously hindered by the prohibitive cost of current methods.

Kenneth McAfee↗
NASA NTRSDate not supplied

Reconstruction of Thermal Protection System Aeroheating using a Green’s Function Approach

Inverse heat transfer (IHT) techniques are often used to reconstruct the surface heating conditions on spacecraft thermal protection systems (TPS) during atmospheric entry. Current IHT techniques for entry spacecraft applications, however, demand substantial computational resources, and are impractical for analyses such as uncertainty quantification and real-time health monitoring. In this paper, a Green’s function sensor fusion approach is used to reconstruct the TPS surface aeroheating conditions on experimental spaceflight and ground test systems from collocated temperature and heat flux sensors embedded in the TPS. The algorithm leverages Green’s functions to model the heat conduction within the spacecraft TPS and stabilizes the recovery of the surface heating condition using the direct heat flux sensor measurement. The algorithm is validated using arc-jet ground test data and applied to the reconstruction of the Mars 2020 backshell heating during Martian atmospheric entry. The performance of the algorithm is benchmarked against a current state-of-the-art IHT framework, FIAT_Opt. The Green’s function-based reconstruction algorithm recovers the net hot-wall heat flux absorbed by the TPS and the incident heat flux from the atmospheric entry environment in close agreement with FIAT_Opt. Notably, computation of the surface heating condition is completed in three orders of magnitude less time with the Green’s function sensor fusion approach using a consumer-grade PC, versus with FIAT_Opt running on a high performance computer cluster. The efficiency of the algorithm is leveraged to compute the uncertainty contributions of input parameters to the total uncertainty in reconstructed Mars 2020 backshell heating for the full atmospheric entry heat pulse. The sensitivity analysis uncovers that, at different times throughout the entry heat pulse, uncertainties in the TPS specific heat, thermal conductivity, and emissivity are all dominant drivers of the reconstruction uncertainty. These results demonstrate Green’s functions and sensor-fusion techniques as promising IHT approaches to reconstruct atmospheric entry environments from TPS-embedded measurements, and highlight how these techniques may give access to post-flight analyses previously hindered by the prohibitive cost of current methods.

Kenneth McAfee↗