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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Time-dependent coronal shock acceleration of energetic solar flare particles

A global time-dependent model is presented for the coronal and interplanetary shock acceleration and propagation of energetic solar flare particles. The calculations are carried out to help prove that coronal shock acceleration of solar flare particles is responsible for energetic solar flare event data gathered in interplanetary space. The model is based on the theory of diffusive shock acceleration, and requires particle speeds to be much greater than bulk velocities. Also, sufficient scattering must occur upstream and downstream of the shock for the particle scattering mean free path to be smaller than the characteristic scale lengths, which causes the same particles to encounter the shock repeatedly. A spherically symmetric shock wave is assumed, which leads to the same emission configuration for impulsively and monoenergetically emitted particles. Consideration is given to acceleration by compression at the shock front, adiabatic deceleration in the divergent downstream flow, the temporal evolution of the shock and the three-dimensional geometry of the corona. The model is used to generate normalized proton omnidirectional distributions at 1 AU and at the shock front. The spectral exhibit trends similar to those in observational data, especially proton acceleration times and the proton distribution profiles at 1 AU.

Lee, M. A.↗
NASA NTRS1993

Time-dependent thermocapillary convection in a Cartesian cavity - Numerical results for a moderate Prandtl number fluid

The present numerical simulation explores a thermal-convective mechanism for oscillatory thermocapillary convection in a shallow Cartesian cavity for a Prandtl number 6.78 fluid. The computer program developed for this simulation integrates the two-dimensional, time-dependent Navier-Stokes equations and the energy equation by a time-accurate method on a stretched, staggered mesh. Flat free surfaces are assumed. The instability is shown to depend upon temporal coupling between large scale thermal structures within the flow field and the temperature sensitive free surface. A primary result of this study is the development of a stability diagram presenting the critical Marangoni number separating steady from the time-dependent flow states as a function of aspect ratio for the range of values between 2.3 and 3.8. Within this range, a minimum critical aspect ratio near 2.3 and a minimum critical Marangoni number near 20,000 are predicted below which steady convection is found.

Peltier, L. J.↗
NASA NTRS1972

Time dependent Hartree-Fock treatment of elastic scattering of electrons by H and He/+/.

Time dependent Hartree-Fock theory, in its coupled and uncoupled forms, is used to calculate the elastic singlet p-wave phase shifts for the scattering of electrons by H and He/+/. On comparison with the best available results it is concluded that the coupled scheme, which contains correlation to at least first order, is superior. Levinson's theorem is confirmed.

Jamieson, M. J.↗
NASA NTRS1974

Recent developments on time-dependent calculation of nonequilibrium flows

It is shown that, in a time-dependent nonequilibrium flow analysis, erroneous and unstable solutions can result from the use of temperature equations and flow variables other than pressure in fitting the bow shock. A formulation is presented that has been critically evaluated by comparison with a previous one and found to yield steady and more accurate solutions in conserving total enthalpy.

Li, C. P.↗
NASA NTRS1987

Measurements of time-dependent boundary layer turbulence in an oscillating flow

Changes in the time-dependent boundary-layer turbulence in an oscillating flow were investigated using the oscillating-flow facility described by Cook et al. (1985). Hot wire measurements were made across the boundary layer for frequencies ranging from 4 to 21 Hz at various positions from the boundary layer origin and with different amplitudes of velocity oscillation. The results clearly demonstrate that the turbulence level is influenced by the imposed oscillation. The variation of the turbulence level is not predicted well by the variation in boundary-layer thickness alone, indicating that the interaction between the imposed oscillation and the turbulence structure is more complex. It is suggested that turbulence models developed for steady flow may not be adequate for periodic turbulent flows.

Cook, William J.↗
NASA NTRS1988

Time-dependent dynamical behavior of surface tension on rotating fluids under microgravity environment

Time dependent evolutions of the profile of free surface (bubble shapes) for a cylindrical container partially filled with a Newtonian fluid of constant density, rotating about its axis of symmetry, have been studied. Numerical computations of the dynamics of bubble shapes have been carried out with the following situations: (1) linear functions of spin-up and spin-down in low and microgravity environments, (2) step functions of spin-up and spin-down in a low gravity environment, and (3) sinusoidal function oscillation of gravity environment in high and low rotating cylinder speeds.

Hung, R. J.↗
NASA NTRS1991

'Self-consistent' production of ion conics on return current region auroral field lines - A time-dependent, semi-kinetic model

We describe initial results from a time-dependent, semi-kinetic model of plasma outflow incorporating wave-particle interactions along current-carrying auroral field lines. Electrostatic waves are generated by the current driven ion cyclotron instability (CDICI), causing perpendicular velocity diffusion of ions plus electron heating via anomalous resistivity when and where the relative drift between electrons and ions exceeds certain critical velocities. Using the local bulk parameters we calculate these critical velocities, and so are able to self-consistently switch on and off the heating of the various particle species. Due to the dependence of these critical velocities on the bulk parameters of the species the heating effects exhibit quite complex spatial and temporal variations. A wide range of ion distribution functions are observed in these simulations, including conics with energies of a few electron volts and 'ring' distributions. The rings are seen to be a natural result of transverse heating and velocity filter effects and do not require coherent acceleration processes. We also observe the formation of a density depletion in hydrogen and enhanced oxygen densities at high altitudes.

Brown, David G.↗
NASA NTRS1994

Spatial organization and time dependence of Jupiter's tropospheric temperatures, 1980-1993

The spatial organization and time dependence of Jupiter's temperature near 250-millibar pressure were measured through a jovian year by imaging thermal emission at 18 micrometers. The temperature field is influenced by seasonal radiative forcing, and its banded organization is closely correlated with the visible cloud field. Evidence was found for a quasi-periodic oscillation of temperatures in the Equatorial Zone, a correlation between tropospheric and stratospheric waves in the North Equatorial Belt, and slowly moving thermal features in the North and South Equatorial Belts. There appears to be no common relation between temporal changes of temperature and changes in the visual albedo of the various axisymmetric bands.

Orton, Glenn S.↗
NASA NTRS1979

Prediction of field-time-dependent gate-oxide breakdown in MOS devices

The model for field-time-dependent breakdown in the gate oxide of MOS devices is extended and verified with experimental data. The model permits accelerated tests at high fields which can be used to predict gate-oxide breakdowns at much longer times at normal operating fields.

Li, S. P.↗
DOE OSTI2026

Mathematical Modeling of the Potential and Time Dependence of Ir Dissolution from Hydrous Ir Oxide Oxygen Evolution Catalysts

One of the main degradation mechanisms of hydrous iridium oxide acidic oxygen evolution reaction (OER) catalysts is dissolution and loss into the acidic membrane. While degradation models have been proposed, there is a gap in understanding the potential and time dependence of the iridium dissolution reaction and its mechanistic underpinnings. In this work, Ir dissolution rates measured as a function of time and potential via time-resolved inductively-coupled plasma mass spectrometry (ICP-MS) in aqueous acidic electrolyte are used to establish a mathematical model for Ir dissolution. The mathematical model is generated using proposed formation and dissolution reactions for Ir species. Through comparison with the ICP-MS data and existing information on the potential-dependent Ir phase, we find that the potential and time-dependence of dissolution can be modeled as dissolution of an oxide phase, here represented as IrO 2 , with potential dependent kinetics and formation of a passivating species, a process with a rate-limiting step that is not potential dependent. This understanding of the potential dependence of dissolution and passivation kinetics using aqueous electrolyte half-cell measurements can be used to predict the degradation of Ir oxide in operating energy conversion devices relying on the OER, such as proton-exchange membrane water electrolyzers.

Kariuki, Nancy N. [Argonne National Laboratory (AN↗
DOE OSTI2023

Time-Dependent Corrosion Behavior of Aluminum Using Advanced Electrochemical and Characterization Techniques

The time-dependent corrosion behavior of pure aluminum (Al) in a chloride-containing environment was investigated using various electrochemical and characterization techniques for up to 336 h. Transmission electron microscopic and secondary ion mass spectroscopic analysis revealed the continuous dissolution of the surface film over the immersion time. In the meantime, the increasing passive oxide thickness resulted in the surface film resistance enhancement over the immersion time, as indicated by the electrochemical impedance spectroscopic analysis. The electrochemical noise measurements showed an increase in the corrosion kinetics with immersion time until 60 h because of the accelerated localized corrosion in the early stage of immersion. However, an inhibition in corrosion kinetics occurred after longer immersion times due to corrosion product deposition inside the pit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Observation of time-dependent internal charge amplification in a planar germanium detector at cryogenic temperature

For the first time, time-dependent internal charge amplification through impact ionization has been observed in a planar germanium (Ge) detector operated at cryogenic temperature. In a time period of 30 and 45 min after applying a bias voltage, the charge energy corresponding to a baseline of the 59.54 keVγ rays from a 241 Am source is amplified for a short period of time and then decreases back to the baseline. The amplification of charge energy depends strongly on the applied positive bias voltage with drifting holes across the detector. No such phenomenon is visible with drifting electrons across the detector. We find that the observed charge amplification is dictated by the impact ionization of charged states, which has a strong correlation with impurity level and applied electric field. We analyze the dominant physics mechanisms that are responsible for the creation and the impact ionization of charged states. Our analysis suggests that the appropriate level of impurity in a Ge detector can enhance charge yield through the impact ionization of charged states to achieve extremely low-energy detection threshold (< 10 meV) for MeV-scale dark matter searches if the charge amplification can be stabilized.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Real-Time Time-Dependent Electronic Structure Theory

Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. Here, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

A two-dimensional, time-dependent, near-earth magnetotail

A kinetic approach is presented for obtaining slowly time-dependent, self-consistent plasma, and magnetic field configurations for this region, using anisotropic particle distributions. At present, a 2D configuration is used. The time variation of the plasma/field configuration is assumed to be driven by a slowly varying, externally imposed electric field (representing, for example, a change in solar wind conditions). The numerical approach involves solving a 2D nonlinear Poisson equation for the magnetic vector potential at each time step. The local current density is calculated from particle velocity distributions under the assumption of adiabatic particle motion. The obtained equations of state are compared with those of double-adiabatic theory. Numerical examples of self-consistent responses of the near-earth plasma and field to an externally imposed electric field pulse are presented.

Whipple, Elden↗
DOE OSTI2023

Dark-exciton energy splitting in monolayer W Se 2 : Insights from time-dependent density functional theory

Here, we present here a formalism based on time-dependent density functional theory to describe characteristics of both intra- and intervalley excitons in semiconductors, the latter of which had remained a challenge. Through the usage of an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between the intra- and intervalley dark excitons in monolayer (1L) W⁢ Se 2 to the domination of the exchange part in the exchange-correlation energies of these states. Furthermore, our calculated transition contribution maps establish the momentum resolved weights of the electron-hole excitations in both bright and dark excitons thereby providing a comprehensive understanding of excitonic properties of 1L W⁢ Se 2 . We find that the states consist of hybridized excitations around the corresponding valleys which leads to brightening of the dark excitons, i.e., significantly decreasing their lifetime which is reflected in the PL spectrum. Using many-body perturbation theory, we calculate the phonon contribution to the energy band gap and the linewidths of the excited electrons, holes, and (bright) exciton to find that as the temperature increases the band gap significantly decreases, while the linewidths increase. Our work paves for describing the ultrafast charge dynamics of transition metal dichalcogenide within an ab initio framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗