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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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DOE OSTI2023

Auger spectroscopy beyond the ultra-short core-hole relaxation time approximation

Abstract We present a time-dependent computational approach to study Auger electron spectroscopy (AES) beyond the ultra-short core-hole relaxation time approximation and, as a test case, we apply it to the paradigmatic example of a one-dimensional Mott insulator represented by a half-filled Hubbard chain. The Auger spectrum is usually calculated by assuming that, after the creation of a core-hole, the system thermalizes almost instantaneously. This leads to a relatively simple analytical expression that uses the ground-state with a core-hole as a reference state and ignores all the transient dynamics related to the screening of the core-hole. In this picture, the response of the system can be associated to the pair spectral function. On the other hand, in our numerical calculations, the core hole is created by a light pulse, allowing one to study the transient dynamics of the system in terms of the pulse duration and in the non-perturbative regime. Time-dependent density matrix renormalization group calculations reveal that the relaxation process involves the creation of a polarization cloud of doublon excitations that have an effect similar to photo-doping. As a consequence, there is a leak of spectral weight to higher energies into what otherwise would be the Mott gap. For longer pulses, these excited states, mostly comprised of doublons, can dominate the spectrum. By changing the duration of the light-pulse, the entire screening process can be resolved in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Impulsively generated sausage waves in coronal tubes with transversally continuous structuring

The frequency dependence of the longitudinal group speeds of trapped sausage waves plays an important role in determining impulsively generated wave trains, which have often been invoked to account for quasi-periodic signals in coronal loops. We examine how the group speeds (v{sub gr}) depend on angular frequency (ω) for sausage modes in pressureless coronal tubes with continuous transverse density distributions by solving the dispersion relation pertinent to the case where the density inhomogeneity of arbitrary form occurs in a transition layer of arbitrary thickness. We find that in addition to the transverse lengthscale l and density contrast ρ{sub i}/ρ{sub e}, the group speed behavior also depends on the detailed form of the density inhomogeneity. For parabolic profiles, v{sub gr} always decreases with ω first before increasing again, as happens for the much studied top-hat profiles. For linear profiles, however, the behavior of the ω−v{sub gr} curves is more complex. When ρ{sub i}/ρ{sub e}≲6, the curves become monotonical for large values of l. On the other hand, for higher density contrasts, a local maximum v{sub gr}{sup max} exists in addition to a local minimum v{sub gr}{sup min} when coronal tubes are diffuse. With time-dependent computations, we show that the different behavior of group speed curves, the characteristic speeds v{sub gr}{sup min} and v{sub gr}{sup max} in particular, is reflected in the temporal evolution and Morlet spectra of impulsively generated wave trains. We conclude that the observed quasi-periodic wave trains not only can be employed to probe such key parameters as density contrasts and profile steepness, but also have the potential to discriminate between the unknown forms of the transverse density distribution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

A modified scheil approach for nucleation-dependent solidification pathways

As-solidified microstructures of near-eutectic alloys often contain multiple primary phases that are not expected from equilibrium phase diagrams. Such microstructures are caused by cooling-rate-dependent solidification pathways, a factor not captured by the Scheil–Gulliver model or variations thereof. Here, we present a model and algorithm that incorporate the critical nucleation undercooling for each solid phase into the Scheil–Gulliver model. We hypothesize that the non-equilibrium microstructure formation is primarily governed by a nucleation-competition mechanism. This mechanism accounts for both stable/metastable phase selection and primary-phase formation within eutectic regions driven by asymmetric nucleation barriers. The model is validated against a hypereutectic Al-Fe alloy, where it successfully reproduces the observed microstructural constituents, revealing the key dependencies of solidification microstructure on nucleation kinetics. Applicability to multicomponent systems is demonstrated through a hypereutectic Al–Fe–Si ternary alloy, where the model successfully predicts divorced eutectic microstructures and the associated oscillatory solidification pathways along univariant lines. As a result, the proposed framework establishes a nucleation-dependent computational approach for interpreting and predicting solidification microstructures.

Alloy design↗

DOE OSTI2025

Gluon saturation effects in exclusive heavy vector meson photoproduction

We study exclusive J/ψ and ϒ photoproduction for proton and Pb targets in the high-energy limit, with the energy dependence computed using the linear Balitsky–Fadin–Kuraev–Lipatov and the nonlinear Balitsky–Kovchegov evolution equations. The difference between these two evolution equations can be directly attributed to gluon saturation physics. We find that for proton targets there is no difference between the two approaches at the energies of the currently available data, while for Pb targets in J/ψ production the data shows a clear preference for the evolution with gluon saturation.

UPC↗

DOE OSTI2024

An Orbital Basis Set for Double Photoionization of Atoms and Molecules

The ab initio theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented. Excellent agreement between the present results and benchmark theoretical calculations is found for H – and Be atoms, as well as the hydrogen molecule, including for the triply differential cross sections that relate the angular distribution and energy sharing of all of the particles in the molecular frame.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Improv Dynamic Workflows

A workflow is a series of dependent computations which are executed to yield an experimental result, much like sheet music describes a musical performance. Dynamic workflows are like improvisational jazz, in which the musicians create unique, situation-driven, collaborative variations on themes. Dynamic workflows can potentially yield better results, save computation, and/or save human decision-making effort versus pre-specified or manual workflows, as they need not run the exhaustive set of studies which might be required in a pre-specified set, and they make their own experimental design decisions at run time. If you have an existing Maestro study where you would like to save computation and/or human time, Improv is for you. Improv provides core capabilities for creating a simple, hierarchical structure over Maestro studies, allowing you to connect ``experimental'' Maestro strudies with decision-making code to select parameters and run corresponding studies.

Goforth, John↗

NASA NTRS1974

HAL/S-FC compiler system functional specification

The functional requirements to be met by the HAL/S-FC compiler, and the hardware and software compatibilities between the compiler system and the environment in which it operates are defined. Associated runtime facilities and the interface with the Software Development Laboratory are specified. The construction of the HAL/S-FC system as functionally separate units and the interfaces between those units is described. An overview of the system's capabilities is presented and the hardware/operating system requirements are specified. The computer-dependent aspects of the HAL/S-FC are also specified. Compiler directives are included.

Source record↗

NASA NTRS1976

Effective mie-scattering and CO2 absorption in the dust-laden Martian atmosphere and its impact on radiative-convective temperature changes in the lower scale heights

A time dependent computer model of radiative-convective-conductive heat transfer in the Martian ground-atmosphere system was refined by incorporating an intermediate line strength CO2 band absorption which together with the strong-and weak-line approximation closely simulated the radiative transmission through a vertically inhomogeneous stratification. About 33,000 CO2 lines were processed to cover the spectral range of solar and planetary radiation. Absorption by silicate dust particulates, was taken into consideration to study its impact on the ground-atmosphere temperature field as a function of time. This model was subsequently attuned to IRIS, IR-radiometric and S-band occultation data. Satisfactory simulations of the measured IRIS spectra were accomplished for the dust-free condition. In the case of variable dust loads, the simulations were sufficiently fair so that some inferences into the effect of dust on temperature were justified.

Pallmann, A. J.↗

NASA NTRS1977

A Navier-Stokes solution of the three-dimensional viscous compressible flow in a centrifugal compressor impeller

A two-dimensional time-dependent computer code was utilized to calculate the three-dimensional steady flow within the impeller blading. The numerical method is an explicit time marching scheme in two spatial dimensions. Initially, an inviscid solution is generated on the hub blade-to-blade surface by the method of Katsanis and McNally (1973). Starting with the known inviscid solution, the viscous effects are calculated through iteration. The approach makes it possible to take into account principal impeller fluid-mechanical effects. It is pointed out that the second iterate provides a complete solution to the three-dimensional, compressible, Navier-Stokes equations for flow in a centrifugal impeller. The problems investigated are related to the study of a radial impeller and a backswept impeller.

Harp, J. L., Jr.↗

NASA NTRS1978

Nuclear fusion and carbon flashes on neutron stars

This paper reports on detailed calculations of the thermal evolution of the carbon-burning shells in the envelopes of accreting neutron stars for mass-accretion rates of 1 hundred-billionth to 2 billionths of a solar mass per yr and neutron-star masses of 0.56 and 1.41 solar masses. The work of Hansen and Van Horn (1975) is extended to higher densities, and a more detailed treatment of nuclear processing in the hydrogen- and helium-burning regions is included. Results of steady-state calculations are presented, and results of time-dependent computations are examined for accretion rates of 3 ten-billionths and 1 billionth of solar mass per yr. It is found that two evolutionary sequences lead to carbon flashes and that the carbon abundance at the base of the helium shell is a strong function of accretion rate. Upper limits are placed on the accretion rates at which carbon flashes will be important.

Taam, R. E.↗

NASA NTRS1981

Modification of spacecraft potentials by thermal electron emission on ATS-5

Electron emission experiments on Applied Technology Satellite 5 using a thermal electron emitter are reported and analyzed. Operations in eclipse charging environments showed that electron emission could partially discharge a negatively charged satellite. Typical operations resulted in kilovolt potentials being reduced to hundreds of volts for a few tens of seconds, followed by a gradual recharging over a period of minutes. Equilibrium currents were modeled with a one-dimensional current balance model. Currents on the order of 1 microampere were found, significantly below emitter capabilities. Application of a three-dimensional, time-dependent computer model showed that differential charging on the solar arrays was limiting the emitted current, preventing the complete discharge of the satellite, and allowing it to recharge in spite of the electron emitter.

Olsen, R. C.↗

NASA NTRS1981

Analytical investigation of critical MHD phenomena

Development and analysis of schemes for suppression of the startup overvoltage transient in the AEDC High Performance Demonstration Experiment (HPDE), analysis of performance enhancement due to electrode voltage drop reduction by use of pyrolytic graphites in the HPDE, prediction of optimal loading schemes for the HPDE, prediction of PHDE performance with a diagonal electrical connection, and predictions of the likelihood and effects of axial current leakage between adjacent electrodes in the HPDE are reviewed. Simulations of tests at the AEDC/HPDE with STD Research Corporation multidimensional and time dependent computer codes provided additional validation for the computer codes and shed light on physical mechanisms which govern performance and durability of MHD power generators. The magnetoaerothermal effect was predicted by STD Research Corporation to have a significant effect on the HPDE/MHD generator performance at high interaction.

Source record↗

NASA NTRS1986

Numerical modeling of physical vapor transport in a vertical cylindrical ampoule, with and without gravity

Numerical modeling has been performed of the fluid dynamics in a prototypical physical vapor transport crystal growing situation. Cases with and without gravity have been computed. Dependence of the flows upon the dimensionless parameters aspect ratio and Peclet, Rayleigh, and Schmidt numbers is demonstrated to a greater extent than in previous works. Most notably, it is shown that the effects of thermally-induced buoyant convection upon the mass flux on the growth interface crucially depend upon the temperature boundary conditions on the sidewall (e.g., whether adiabatic or of a fixed profile, and in the latter case the results depend upon the shape of the profile assumed).

Miller, T. L.↗

NASA NTRS1986

BUNVIS-RG - An exact buckling and vibration program for lattice structures, with repetitive geometry and substructuring options

The exact FORTRAN computer program BUNVIS-RG which uses an exact stiffness matrix method to find eigenvalues and modes of three-dimensional planes, is presented in detail. It is shown that BUNVIS-RG solution times can be predicted fairly accurately from two computer dependent constants, the number of nodes and members in the frame, and the maximum node number difference of any pair of connected nodes. The program's use of repetitive geometry, stayed column substructures and nonuniform member options was found to enhance efficiency and range of application.

Anderson, M. S.↗

NASA NTRS1988

Synthetic Stromgren photometry for F dwarf stars

Recent synthetic spectrum and color calculations for cool dwarf star models are tested by comparison with observation. The accuracy of the computed dependence of the thermal colors B-V and b-y on effective temperature is examined, and H-beta indices are presented and compared with observed values. The accuracy of the predictions of the Stromgren uvby system metal-abundance indicator m1 and luminosity indicator c1 are tested. A new calibration of the c1, b-y diagram in terms of absolute magnitudes is given, making use of recent calculations of stellar isochrones. Observations of very metal-poor subdwarfs are used to study the accuracy of the isochrones. The c1, b-y diagram of the subdwarfs is compared with that of the turnoff-region stars in the very metal-poor globular cluster NGC 6397.

Bell, R. A.↗

NASA NTRS1988

DEDIX 87 - A supervisory system for design diversity experiments at UCLA

To establish a long-term research facility for further experimental investigations of design diversity as a means of achieving fault-tolerant systems, the DEDIX (Design Diversity Experiment) system, a distributed supervisor and testbed for multiversion software, was designed and implemented by researchers at the UCLA Dependable Computing and Fault-Tolerant Systems Laboratory. DEDIX is available on the Olympus local network, which utilizes the Locus distributed operating system to operate a set of several VAX 11/750 computers at the UCLA Center for Experimental Computer Science. DEDIX is portable to any machine which runs a Unix operating system. The DEDIX system is described and its applications are discussed in this paper. A review of current research is also presented.

Avizienis, Algirdas↗

NASA NTRS1989

Response of gravity level fluctuations on the Gravity Probe-B spacecraft propellant system

Time-dependent computations have been performed to investigate the dynamical behaviors of fluid under a microgravity environment. A computer algorithm is introduced which can be used to simulate the fluid behavior in that environment, in particular the excitation of sloshing waves due to different gravity environments and rotation speeds. A suggestion on the proper handling and managing of cryogenic fluid propellant to be used in the Gravity Probe-B spacecraft propulsion is made.

Hung, R. J.↗

NASA NTRS1992

A modeling study of the time-averaged electric currents in the vicinity of isolated thunderstorms

A thorough examination of the results of a time-dependent computer model of a dipole thunderstorm revealed that there are numerous similarities between the time-averaged electrical properties and the steady-state properties of an active thunderstorm. Thus, the electrical behavior of the atmosphere in the vicinity of a thunderstorm can be determined with a formulation similar to what was first described by Holzer and Saxon (1952). From the Maxwell continuity equation of electric current, a simple analytical equation was derived that expresses a thunderstorm's average current contribution to the global electric circuit in terms of the generator current within the thundercloud, the intracloud lightning current, the cloud-to-ground lightning current, the altitudes of the charge centers, and the conductivity profile of the atmosphere. This equation was found to be nearly as accurate as the more computationally expensive numerical model, even when it is applied to a thunderstorm with a reduced conductivity thundercloud, a time-varying generator current, a varying flash rate, and a changing lightning mix.

Driscoll, Kevin T.↗