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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Analysis and design of numerical schemes for gas dynamics 1: Artificial diffusion, upwind biasing, limiters and their effect on accuracy and multigrid convergence

The theory of non-oscillatory scalar schemes is developed in this paper in terms of the local extremum diminishing (LED) principle that maxima should not increase and minima should not decrease. This principle can be used for multi-dimensional problems on both structured and unstructured meshes, while it is equivalent to the total variation diminishing (TVD) principle for one-dimensional problems. A new formulation of symmetric limited positive (SLIP) schemes is presented, which can be generalized to produce schemes with arbitrary high order of accuracy in regions where the solution contains no extrema, and which can also be implemented on multi-dimensional unstructured meshes. Systems of equations lead to waves traveling with distinct speeds and possibly in opposite directions. Alternative treatments using characteristic splitting and scalar diffusive fluxes are examined, together with modification of the scalar diffusion through the addition of pressure differences to the momentum equations to produce full upwinding in supersonic flow. This convective upwind and split pressure (CUSP) scheme exhibits very rapid convergence in multigrid calculations of transonic flow, and provides excellent shock resolution at very high Mach numbers.

Jameson, Antony↗
DOE OSTI2014

Radial transport of large-scale magnetic fields in accretion disks. I. Steady solutions and an upper limit on the vertical field strength

Large-scale magnetic fields are key ingredients of magnetically driven disk accretion. We study how large-scale poloidal fields evolve in accretion disks, with the primary aim of quantifying the viability of magnetic accretion mechanisms in protoplanetary disks. We employ a kinematic mean-field model for poloidal field transport and focus on steady states where inward advection of a field balances with outward diffusion due to effective resistivities. We analytically derive the steady-state radial distribution of poloidal fields in highly conducting accretion disks. The analytic solution reveals an upper limit on the strength of large-scale vertical fields attainable in steady states. Any excess poloidal field will diffuse away within a finite time, and we demonstrate this with time-dependent numerical calculations of the mean-field equations. We apply this upper limit to large-scale vertical fields threading protoplanetary disks. We find that the maximum attainable strength is about 0.1 G at 1 AU, and about 1 mG at 10 AU from the central star. When combined with recent magnetic accretion models, the maximum field strength translates into the maximum steady-state accretion rate of ∼10{sup –7} M {sub ☉} yr{sup –1}, in agreement with observations. We also find that the maximum field strength is ∼1 kG at the surface of the central star provided that the disk extends down to the stellar surface. This implies that any excess stellar poloidal field of strength ≳ kG can be transported to the surrounding disk. This might in part resolve the magnetic flux problem in star formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A Monte Carlo Thermal Radiative Transfer Solver with Nonlinear Elimination

Here in this paper, we present a new Monte Carlo method for solving the thermal radiative transfer (TRT) equations via the method of nonlinear elimination (NLEM). This method is inspired by the previous application of NLEM to thermal radiation diffusion. Our approach, called diffusion accelerated Implicit Monte Carlo (DAIMC), is a hybrid technique which combines a Monte Carlo method for solving a purely-absorbing transport equation and a diffusion solution that accounts for effective scattering, or absorption–reemission. The method aims to improve the implicitness of the traditional implicit Monte Carlo (IMC) method. We derive DAIMC generally for 3D Cartesian geometries, but in this paper, we present results and analysis in 1D slab geometry. These preliminary results indicate that DAIMC implementations may provide more accurate and robust TRT solutions than IMC in certain test problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Large Deviations for Gaussian Diffusions with Delay

Dynamical systems driven by nonlinear delay SDEs with small noise can exhibit important rare events on long timescales. When there is no delay, classical large deviations theory quantifies rare events such as escapes from metastable fixed points. Near such fixed points, one can approximate nonlinear delay SDEs by linear delay SDEs. Here, we develop a fully explicit large deviations framework for (necessarily Gaussian) processes X{sub t} driven by linear delay SDEs with small diffusion coefficients. Our approach enables fast numerical computation of the action functional controlling rare events for X{sub t} and of the most likely paths transiting from X{sub 0}=p to X{sub T}=q. Via linear noise local approximations, we can then compute most likely routes of escape from metastable states for nonlinear delay SDEs. We apply our methodology to the detailed dynamics of a genetic regulatory circuit, namely the co-repressive toggle switch, which may be described by a nonlinear chemical Langevin SDE with delay.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A tightly-coupled domain-decomposition approach for highly nonlinear stochastic multiphysics systems

Multiphysics simulations often involve nonlinear components that are driven by internally generated or externally imposed random fluctuations. When used with a domain-decomposition (DD) algorithm, such components have to be coupled in a way that both accurately propagates the noise between the subdomains and lends itself to a stable and cost-effective temporal integration. We develop a conservative DD approach in which tight coupling is obtained by using a Jacobian-free Newton–Krylov (JfNK) method with a generalized minimum residual iterative linear solver. This strategy is tested on a coupled nonlinear diffusion system forced by a truncated Gaussian noise at the boundary. Enforcement of path-wise continuity of the state variable and its flux, as opposed to continuity in the mean, at interfaces between subdomains enables the DD algorithm to correctly propagate boundary fluctuations throughout the computational domain. Reliance on a single Newton iteration (explicit coupling), rather than on the fully converged JfNK (implicit) coupling, may increase the solution error by an order of magnitude. Increase in communication frequency between the DD components reduces the explicit coupling's error, but makes it less efficient than the implicit coupling at comparable error levels for all noise strengths considered. Finally, the DD algorithm with the implicit JfNK coupling resolves temporally-correlated fluctuations of the boundary noise when the correlation time of the latter exceeds some multiple of an appropriately defined characteristic diffusion time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Quasilinear theory of general electromagnetic fluctuations in unmagnetized plasmas

The general quasilinear Fokker-Planck kinetic equation for the plasma particle distribution functions in unmagnetized plasmas is derived, making no restrictions on the frequency of the electromagnetic fluctuations. The derived kinetic particle equation complements our earlier study of the general fluctuation's kinetic equation. For collective plasma eigenmodes and gyrotropic particle distribution functions, the two coupled kinetic equations describe the self-consistent dynamical evolution of the plasma. The limit of weakly damped collective modes correctly reproduces the well-known textbook kinetic particle equation with longitudinal Langmuir and ion-acoustic fluctuations, demonstrating, in particular, the resonant nature of parallel momentum diffusion of particles. In the limit of aperiodic modes, the Fokker-Planck equation contains the nonresonant diffusion of particles in momentum and the parallel and perpendicular momentum drag coefficients. As an application these drag and diffusion coefficients are calculated for extragalactic cosmic ray particles propagating in the unmagnetized intergalactic medium. Whereas for all cosmic rays, the perpendicular momentum diffusion in intergalactic aperiodic fluctuations is negligibly small; cosmic ray protons with energies below 10{sup 5 }GeV are affected by the plasma drag.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Numerical modeling of pulsed laser-material interaction and of laser plume dynamics

We have developed two-dimensional Arbitrary Lagrangian Eulerian (ALE) code which is used to study the physical processes, the plasma absorption, the crater profile, and the temperature distribution on metallic target and below the surface. The ALE method overcomes problems with Lagrangian moving mesh distortion by mesh smoothing and conservative quantities remapping from Lagrangian mesh to smoothed one. A new second order accurate diffusion solver has been implemented for the thermal conduction and radiation transport on distorted mesh. The results of numerical simulation of pulsed laser ablation are presented. The influences of different processes, such as time evolution of the surface temperature, interspecies interactions (elastic collisions, recombination-dissociation reaction), interaction with an ambient gas are examined. The study presents particular interest for the analysis of experimental results obtained during pulsed laser ablation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Linear and nonlinear optical absorption coefficients and refractive index changes in GaN/Al{sub x}Ga{sub (1−x)}N double quantum wells operating at 1.55 μm

In the present paper, the linear and nonlinear optical absorption coefficients and refractive index changes between the ground and the first excited states in double GaN/Al{sub x}Ga{sub (1−x)}N quantum wells are studied theoretically. The electronic energy levels and their corresponding wave functions are obtained by solving Schrödinger-Poisson equations self-consistently within the effective mass approximation. The obtained results show that the optical absorption coefficients and refractive index changes can be red- and blue-shifted through varying the left quantum well width and the aluminum concentration x{sub b2} of the central barrier, respectively. These structural parameters are found to present optimum values for carrying out the transition of 0.8 eV (1.55 μm). Furthermore, we show that the desired transition can also be achieved by replacing the GaN in the left quantum well with Al{sub y}Ga{sub (1−y)}N and by varying the aluminum concentration y{sub Al}. The obtained results give a new degree of freedom in optoelectronic device applications such as optical fiber telecommunications operating at (1.55 μm)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory (DFT) approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O{sub 2}, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To study defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Concurrent implicit spectral deferred correction scheme for low-Mach number combustion with detailed chemistry

We present a parallel multi-implicit time integration scheme for the advection-diffusion-reaction systems arising from the equations governing low-Mach number combustion with complex chemistry. Here, our strategy employs parallelisation across the method to accelerate the serial Multi-Implicit Spectral Deferred Correction (MISDC) scheme used to couple the advection, diffusion, and reaction processes. In our approach, the diffusion solves and the reaction solves are performed concurrently by different processors. Our analysis shows that the proposed parallel scheme is stable for stiff problems and that the sweeps converge to the fixed-point solution at a faster rate than with serial MISDC. We present numerical examples to demonstrate that the new algorithm is high-order accurate in time, and achieves a parallel speedup compared to serial MISDC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Linear growth of the Kelvin-Helmholtz instability with an adiabatic cosmic-ray gas

We investigate effects of cosmic rays on the linear growth of the Kelvin-Helmholtz instability. Cosmic rays are treated as an adiabatic gas and allowed to diffuse along magnetic field lines. We calculated the dispersion relation of the instability for various sets of two free parameters, the ratio of the cosmic-ray pressure to the thermal gas pressure, and the diffusion coefficient. Including cosmic-ray effects, a shear layer is more destabilized and the growth rates can be enhanced in comparison with the ideal magnetohydrodynamical case. Whether the growth rate is effectively enhanced or not depends on the diffusion coefficient of cosmic rays. We obtain the criterion for effective enhancement by comparing the growing timescale of the instability with the diffusion timescale of cosmic rays. These results can be applied to various astrophysical phenomena where a velocity shear is present, such as outflows from star-forming galaxies, active galactic nucleus jet, channel flows resulting from the nonlinear development of the magnetorotational instability, and galactic disks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

DYNAMICAL FIELD LINE CONNECTIVITY IN MAGNETIC TURBULENCE

Point-to-point magnetic connectivity has a stochastic character whenever magnetic fluctuations cause a field line random walk, but this can also change due to dynamical activity. Comparing the instantaneous magnetic connectivity from the same point at two different times, we provide a nonperturbative analytic theory for the ensemble average perpendicular displacement of the magnetic field line, given the power spectrum of magnetic fluctuations. For simplicity, the theory is developed in the context of transverse turbulence, and is numerically evaluated for the noisy reduced MHD model. Our formalism accounts for the dynamical decorrelation of magnetic fluctuations due to wave propagation, local nonlinear distortion, random sweeping, and convection by a bulk wind flow relative to the observer. The diffusion coefficient D{sub X} of the time-differenced displacement becomes twice the usual field line diffusion coefficient D{sub x} at large time displacement t or large distance z along the mean field (corresponding to a pair of uncorrelated random walks), though for a low Kubo number (in the quasilinear regime) it can oscillate at intermediate values of t and z. At high Kubo number the dynamical decorrelation decays mainly from the nonlinear term and D{sub X} tends monotonically toward 2D{sub x} with increasing t and z. The formalism and results presented here are relevant to a variety of astrophysical processes, such as electron transport and heating patterns in coronal loops and the solar transition region, changing magnetic connection to particle sources near the Sun or at a planetary bow shock, and thickening of coronal hole boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SU-D-210-03: Limited-View Multi-Source Quantitative Photoacoustic Tomography

Purpose: This work is to investigate a novel limited-view multi-source acquisition scheme for the direct and simultaneous reconstruction of optical coefficients in quantitative photoacoustic tomography (QPAT), which has potentially improved signal-to-noise ratio and reduced data acquisition time. Methods: Conventional QPAT is often considered in two steps: first to reconstruct the initial acoustic pressure from the full-view ultrasonic data after each optical illumination, and then to quantitatively reconstruct optical coefficients (e.g., absorption and scattering coefficients) from the initial acoustic pressure, using multi-source or multi-wavelength scheme.Based on a novel limited-view multi-source scheme here, We have to consider the direct reconstruction of optical coefficients from the ultrasonic data, since the initial acoustic pressure can no longer be reconstructed as an intermediate variable due to the incomplete acoustic data in the proposed limited-view scheme. In this work, based on a coupled photo-acoustic forward model combining diffusion approximation and wave equation, we develop a limited-memory Quasi-Newton method (LBFGS) for image reconstruction that utilizes the adjoint forward problem for fast computation of gradients. Furthermore, the tensor framelet sparsity is utilized to improve the image reconstruction which is solved by Alternative Direction Method of Multipliers (ADMM). Results: The simulation was performed on a modified Shepp-Logan phantom to validate the feasibility of the proposed limited-view scheme and its corresponding image reconstruction algorithms. Conclusion: A limited-view multi-source QPAT scheme is proposed, i.e., the partial-view acoustic data acquisition accompanying each optical illumination, and then the simultaneous rotations of both optical sources and ultrasonic detectors for next optical illumination. Moreover, LBFGS and ADMM algorithms are developed for the direct reconstruction of optical coefficients from the acoustic data. Jing Feng and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang Talent Program (#14PJ1404500)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Processes of diffusion in a limited ensemble of charged particles in a static magnetic field

The dynamics of a limited ensemble of charged particles in a spatially uniform static magnetic field has been studied analytically and numerically. Calculations have been performed for particles with various masses and charges in a wide range of the parameters of the systems under study. It has been shown that the transverse diffusion coefficient in an ensemble of particles in the magnetic field for weakly nonideal systems is described by the Townsend formula. Analytical estimates have been proposed for the analysis of the effective diffusion radius of the ensemble of particles owing to their thermal motion. The proposed relations have been tested by the numerical simulation of the problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Two-dimensional equations of the surface harmonics method for solving problems of spatial neutron kinetics in square-lattice reactors

Two-dimensional time-dependent finite-difference equations of the surface harmonics method (SHM) for the description of the neutron transport are derived for square-lattice reactors. These equations are implemented in the SUHAM-TD code. Verification of the derived equations and the developed code are performed by the example of known test problems, and the potential and efficiency of the SHM as applied to the solution of the time-dependent neutron transport equation in the diffusion approximation in two-dimensional geometry are demonstrated. These results show the substantial advantage of SHM over direct finite-difference modeling in computational costs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Modeling the Evolution and Life Cycle of Stable Cold Pools

Stable cold pools in California’s Central Valley (CV) are conducive to freezing temperatures, high relative humidity, and, in some cases, fog. Here, it will be shown that the Weather Research and Forecasting (WRF) Model as commonly configured cannot reproduce such conditions because of a persistent warm and dry bias near the surface. It was discovered that removing horizontal diffusion, which by default operates on model levels and thus up and down the valley’s sides, can reduce but not entirely fix the problem. Further improvements include enhancing the near-surface vertical resolution and the surface–air coupling, as both directly control the surface fluxes, especially evaporation. Yet, these alterations actually have the largest impact in the forested region surrounding the Central Valley, and influence the nighttime relative humidity in the CV only indirectly via nocturnal drainage flows. While it is not clear how realistic are the increased evaporation in the forest or the drainage flows, how and why these alterations result in significantly improved relative humidity reconstructions within the Central Valley are shown.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Mathematical and Numerical Analyses of Peridynamics for Multiscale Materials Modeling

We have treated the modeling, analysis, numerical analysis, and algorithmic development for nonlocal models of diffusion and mechanics. Variational formulations were developed and finite element methods were developed based on those formulations for both steady state and time dependent problems. Obstacle problems and optimization problems for the nonlocal models were also treated and connections made with fractional derivative models.

97 MATHEMATICS AND COMPUTING↗