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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory

Here, we present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects.

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

A time-dependent momentum-resolved scattering approach to core-level spectroscopies

While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical techniques are quite limited, since conventional approaches rely on calculating a response function (Kramers-Heisenberg formula) that is obtained from a perturbative analysis of scattering processes in the frequency domain. This requires a knowledge of a full set of eigenstates in order to account for all intermediate processes away from equilibrium, limiting the applicability to small tractable systems. In this work, we present an alternative paradigm, recasting the problem in the time domain and explicitly solving the time-dependent Schrödinger equation without the limitations of perturbation theory: a faithful simulation of the scattering processes taking place in actual experiments, including photons and core electrons. We show how this approach can yield the full time and momentum resolved Resonant Inelastic X-Ray Scattering (RIXS) spectrum of strongly interacting many-body systems. We demonstrate the formalism with an application to Mott insulating Hubbard chains using the time-dependent density matrix renormalization group method, which does not require a priory knowledge of the eigenstates and can solve very large systems with dozens of orbitals. This approach can readily be applied to systems out of equilibrium without modification and generalized to other spectroscopies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

A measurement technique of time-dependent dielectric breakdown in MOS capacitors

The statistical nature of time-dependent dielectric breakdown characteristics in MOS capacitors was evidenced by testing large numbers of capacitors fabricated on single wafers. A multipoint probe and automatic electronic visual display technique are introduced that will yield statistical results which are necessary for the investigation of temperature, electric field, thermal annealing, and radiation effects in the breakdown characteristics, and an interpretation of the physical mechanisms involved. It is shown that capacitors of area greater than 0.002 sq cm may yield worst-case results, and that a multipoint probe of capacitors of smaller sizes can be used to obtain a profile of nonuniformities in the SiO2 films.

Li, S. P.↗
NASA NTRS1982

Solution of three-dimensional time-dependent viscous flows

A procedure for solving three-dimensional, time-dependent turbulent flows is presented. The consistently split Linearized Block Implicit (LBI) scheme is used in conjunction with the QR Operator scheme to solve an approximate form of the Navier-Stokes equations in generalized nonorthogonal coordinates employing physical velocity components. Results of computations for both second order finite differences and the fourth order generalized Operator Compact Implicit (OCI) schemes are presented.

Weinberg, B. C.↗
NASA NTRS1984

Time-dependent models of single- and double-layer mantle convection

Time-dependent numerical models of two-dimensional convection which simulate mantle convection are presented. Starting from a fluid initially at rest with a purely conductive temperature profile, it is found that for a Rayleigh number of ten million, the model experiences a transient period of double-layer convection which lasts on the order of hundreds of millions of years when scaled to the earth's mantle. It is suggested that transient periods of double-layer convection in the earth's mantle may have existed in the past, whether or not such a period exists today.

Boss, A. P.↗
NASA NTRS1985

Numerical simulation in three space dimensions of time-dependent thermal convection in a rotating fluid

Three-dimensional time-dependent convection in a plane layer of fluid, uniformly heated from below and subject to vertical shear and to rotation about an axis tilted from the vertical, was simulated by the numerical solution of the Boussinesq equations, including all Coriolis terms. Rotation about a vertical axis produces smaller convection cells with diminished heat fluxes and considerable vorticity. When the rotation axis is tilted from the vertical to represent tropical latitudes, the convection cells become elongated in a N-S direction. Imposed flows with constant vertical shear produce convective rolls aligned with the mean flow. When the rotation vector is tilted from the vertical, the competing effects due to rotation and shear can stabilize the convective motions.

Hathaway, D. H.↗
NASA NTRS1992

Time-dependent three dimensional compressible convection with depth-dependent properties

Using a spectral code, we have studied the time-dependent regime of three-dimensional anelastic compressible convection with depth-dependent thermal expansivity, viscosity and thermal conductivity in a wide box of size 5 x 5 x 1. Surface Rayleigh numbers up to 5 x 10 exp 6 have been considered. Very few cylindrical plumes are developed at the bottom but they join up collectively to form strong upwellings, which pulsate chaotically. Major descending flows occur in sheets which form rectangular planform at the top. The thermal and flow fields are dominated by large-scale features. The bottom 20 percent of the convecting layer is found to be superadiabatic.

Balachandar, S.↗
NASA NTRS1993

Central difference TVD schemes for time dependent and steady state problems

A Runge-Kutta formula in time is presently used to advance schemes in which central differences are used to solve the time-dependent Euler equations; a second difference is added near shocks as an artificial viscosity to reduce the given scheme to a first-order upwind one at shocks. A matrix-valued dissipation is introduced and compared with the scalar viscosity; a connection is shown between this artificial viscosity and flux limiters. The use of various flux limiters for this central difference scheme is compared.

Jorgenson, P.↗
NASA NTRS1994

Time-dependent collisional-radiative model for capillary discharge plasmas

A time-dependent, zero-dimensional collisional-radiative model has been developed to study capillary discharge plasmas in view of possibilities for obtaining population inversion leading to laser action in the extreme ultraviolet and soft x-ray spectral region, by amplifying the Balmer-alpha (H-alpha) line of different hydrogenlike ions with nuclear charges from Z = 3 to Z = 6. The model is described in detail, and results for the case of a carbon plasma are presented. Limitations of the model are discussed and comparison is made between our calculations and recent experimental results.

Pockl, M.↗
NASA NTRS1985

Selfsimilar time dependent shock structures

Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The ame argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions.

Beck, R.↗
DOE OSTI2020

Biased tracers in redshift space in the EFTofLSS with exact time dependence

We study the effect of the Einstein-de Sitter (EdS) approximation on the one-loop power spectrum of galaxies in redshift space in the Effective Field Theory of Large-Scale Structure. The dark matter density perturbations and velocity divergence are treated with exact time dependence. Splitting the density perturbation into its different temporal evolutions naturally gives rise to an irreducible basis of biases. While, as in the EdS approximation, at each time this basis spans a seven-dimensional space, this space is a slightly different one, and the difference is captured by a single calculable time- and vec k-dependent function. We then compute the redshift-space galaxy one-loop power spectrum with the EdS approximation (P EdS-approx ) and without (P Exact ). For the monopole we find P 0 Exact /P 0 Ed S-approx ~ 1.003 and for the quadrupole P 2 Exact /P 2 EdS-approx ~ 1.007 at z=0.57, and sharply increasing at lower redshifts. Finally, we show that a substantial fraction of the effect remains even after allowing the bias coefficients to shift within a physically allowed range. This suggests that the EdS approximation can only fit the data to a level of precision that is roughly comparable to the precision of the next generation of cosmological surveys. Furthermore, we find that implementing the exact time dependence formalism is not demanding and is easily applicable to data. Both of these points motivate a direct study of this effect on the cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Time-dependent relaxation of observables in complex quantum systems

Abstract We consider time-dependent relaxation of observables in quantum systems of chaotic and regular type. Using statistical arguments and exact numerical solutions we show that the spread of the initial wave function in the Hilbert space and the main characteristics of evolution of observables have certain generic features. The study compares examples of regular dynamics, a completely chaotic case of the Gaussian orthogonal ensemble, a bosonic system with random interactions, and a fully realistic case of the time evolution of various initial non-stationary states in the nuclear shell model. In the case of the Gaussian orthogonal ensemble we show that the survival probability obtained analytically also fully defines the relaxation timescale of observables. This is not the case in general. Using the realistic nuclear shell model and the quadrupole moment as an observable we demonstrate that the relaxation time is significantly longer than defined by the survival probability of the initial state. The full analysis does not show the presence of an analog of the Lyapunov exponent characteristic for examples of classical chaos.

Volya, Alexander (ORCID:0000000217656466)↗
DOE OSTI2021

Case studies of the time-dependent potential energy surface for dynamics in cavities

Here, the exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons in cavity settings. Here, we provide a detailed analysis of its structure for exactly solvable systems that model two phenomena: cavity-induced suppression of proton-coupled electron-transfer and its dependence on the initial state, and cavity-induced electronic excitation. We demonstrate the inadequacy of simply using a weighted average of polaritonic surfaces to determine the dynamics. Such a weighted average misses a crucial term that redistributes energy between the nuclear and the polaritonic systems, and this term can in fact become a predominant term in determining the nuclear dynamics when several polaritonic surfaces are involved. Evolving an ensemble of classical trajectories on the exact potential energy surface reproduces the nuclear wavepacket quite accurately, while evolving on the weighted polaritonic surface fails after a short period of time. The implications and prospects for application of mixed quantum-classical methods based on this surface are discussed.

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

Impact of Time Dependent Reactor and Sensor Physics on Core Power Synthesis

Online synthesis of the power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins, and to provide essential knowledge associated with the burnup of the fuel. In light water reactors (LWRs), power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report aims to study the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a LWR. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative pressurized water reactor low-enriched uranium (LEU) core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used, as well, to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative (PBI) method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly under- or over-approximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumption leads to severe levels of error, approaching 25% at maximum. The authors also discovered that V SPNDs are extraordinarily robust in the low-enriched uranium fuel cycle considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Impact of Time-Dependent Reactor and Sensor Physics on Core Power Synthesis (Rev.1)

Online synthesis of power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins and to provide essential knowledge associated with the burnup of the fuel. In light-water reactors, power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report examines the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a pressurized water reactor (PWR), considering the typical low-enriched uranium (LEU, 3%-5% enrichment) fuel cycle as well as the higher enrichment LEU+ (5%-8% enrichment) fuel cycle. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative PWR LEU core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used as well to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori power distribution assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters and the extended nature of the LEU+ fuel cycle in comparison with LEU. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly underapproximated or overapproximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumptions leads to severe levels of error, approaching 25% at maximum (for LEU). The authors also discovered that V SPNDs are extraordinarily robust in both the LEU and LEU+ fuel cycles considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗