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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A cell-local finite difference discretization of the low-order quasidiffusion equations for neutral particle transport on unstructured quadrilateral meshes

We present a quasidiffusion (QD) method for solving neutral particle transport problems in Cartesian XY geometry on unstructured quadrilateral meshes, including local refinement capability. Neutral particle transport problems are central to many applications including nuclear reactor design, radiation safety, astrophysics, medical imaging, radiotherapy, nuclear fuel transport/storage, shielding design, and oil well-logging. The primary development is a new discretization of the low-order QD (LOQD) equations based on cell-local finite differences. The accuracy of the LOQD equations depends on proper calculation of special non-linear QD (Eddington) factors from a transport solution. In order to completely define the new QD method, a proper discretization of the transport problem is also presented. The transport equation is discretized by a conservative method of short characteristics with a novel linear approximation of the scattering source term and monotonic, parabolic representation of the angular flux on incoming faces. Analytic and numerical tests are used to test the accuracy and spatial convergence of the non-linear method. All tests exhibit O(h{sup 2}) convergence of the scalar flux on orthogonal, random, and multi-level meshes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Effects of turbulent diffusion and back-reaction on the dust distribution around two resonant planets

In evolved and dusty circumstellar discs, two planets with masses comparable to Jupiter and Saturn that migrate outwards while maintaining an orbital resonance can produce distinctive features in the dust distribution. Dust accumulates at the outer edge of the common gas gap, which behaves as a dust trap, where the local dust concentration is significantly enhanced by the planets’ outward motion. Concurrently, an expanding cavity forms in the dust distribution inside the planets’ orbits, because dust does not filter through the common gaseous gap and grain depletion in the region continues via inward drifting. There is no cavity in the gas distribution because gas can filter through the gap, although ongoing gas accretion on the planets can reduce the gas density in the inner disc. Such behaviour was demonstrated by means of simulations neglecting the effects of dust diffusion due to turbulence and of dust backreaction on the gas. Both effects may alter the formation of the dust peak at the gap outer edge and of the inner dust cavity, by letting grains filter through the dust trap. We performed high-resolution hydrodynamical simulations of the coupled evolution of gas and dust species, the latter treated as pressureless fluids, in the presence of two giant planets. We show that diffusion and backreaction can change some morphological aspects of the dust distribution but do not alter some main features, such as the outer peak and the expanding inner cavity. Furthermore, these findings are confirmed for different parametrizations of gas viscosity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

High-order partitioned spectral deferred correction solvers for multiphysics problems

We present an arbitrarily high-order, conditionally stable, partitioned spectral deferred correction (SDC) method for solving multiphysics problems using a sequence of pre-existing single-physics solvers. This method extends the work in [1], [2], which used implicit-explicit Runge-Kutta methods (IMEX) to build high-order, partitioned multiphysics solvers. We consider a generic multiphysics problem modeled as a system of coupled ordinary differential equations (ODEs), coupled through coupling terms that can depend on the state of each subsystem; therefore the method applies to both a semi-discretized system of partial differential equations (PDEs) or problems naturally modeled as coupled systems of ODEs. The sufficient conditions to build arbitrarily high-order partitioned SDC schemes are derived. Based on these conditions, various of partitioned SDC schemes are designed. The stability of the first-order partitioned SDC scheme is analyzed in detail on a coupled, linear model problem. We show that the scheme is conditionally stable, and under conditions on the coupling strength, the scheme can be unconditionally stable. We demonstrate the performance of the proposed partitioned solvers on several classes of multiphysics problems with moderate coupling strength. They include a stiff linear system of ODEs, advection-diffusion-reaction systems, and fluid-structure interaction problems with both incompressible and compressible flows, where we verify the design order of the SDC schemes and study various stability properties. We also directly compare the accuracy, stability, and cost of the proposed partitioned SDC solver with the partitioned IMEX method in [1], [2] on this suite of test problems. The results suggest that the high-order partitioned SDC solvers are more robust than the partitioned IMEX solvers for the numerical examples considered in this work, while the IMEX methods require fewer implicit solves.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Elevated temperature mechanical properties of Inconel 617 surface oxide using nanoindentation

Inconel 617 is a principal candidate material for helium gas cooled very-high-temperature reactors with outlet temperatures of 700–950 °C. Recent findings showed that this alloy develops unique surface oxide layers especially at high temperature (HT) helium environment with distinctive wear, friction and contact properties. This study investigates the elevated temperature mechanical properties of Inconel 617 top surface layers aged in HT helium environment. Nanoindentation technique is used to obtain load-displacement graphs of the alloy top surface oxide in temperatures ranging from 25 °C up to 600 °C. In addition, using finite element analysis along with an iterative regression technique, a semi-numerical method is developed to further measure and quantify the material parameters and, in particular, time-independent and creep characteristics of the oxide. Although Young's modulus of the oxide is found to be relatively close to the bulk for the tested temperatures, the yield strength and hardness, in comparison to the bulk material, increase significantly as the material is oxidized after aging. The oxide exhibits significant softening as the temperature increases to 600 °C. Unlike the bulk material, diffusion through the grains is found to be the dominant creep mechanism for the oxide. Considerable difference between the mechanical properties of the oxide and the bulk material shows the need for accurate measurements of near surface mechanical properties, if reliable predictive contact and tribological models are sought at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electroconvection near an ion-selective surface with Butler–Volmer kinetics

We study the effects of interfacial kinetics on the electro-hydrodynamics of ion transport near an ion-selective surface using a combination of linear stability analysis and numerical simulation. The finite kinetics of the electrolyte–electrode interface affects the ion transfer and electroconvection in many ways. On a surface of fixed topography, such as a metal surface of slow and stable ion deposition or covered by a polymer membrane, the finite kinetics reduces the current in one-dimensional ion diffusion/migration, increases the critical voltage for the onset of the electroconvective instability, changes the dynamics of the electroconvection and the overlimiting current, and enhances the lateral ion diffusion within the interfacial layer. The first three effects are indirectly caused by the reaction kinetics and can be characterized by an effective voltage difference across the liquid electrolyte. In comparison, the last effect is controlled by a direct interplay between kinetics and nonlinear electroconvection. Scaling laws for ion transport and features of electroconvection are proposed. We also analyse the linear stability of a surface which evolves under ion deposition and find that the finite kinetics decreases the growth rate of both electroconvective and morphological instabilities and therefore modifies the wavenumber of the most unstable mode.

Mechanics↗
DOE OSTI2013

Three-dimensional transient model for time-domain free-carrier absorption measurement of excess carriers in silicon wafers

A three-dimensional transient model for time-domain (modulated) free-carrier absorption (FCA) measurement was developed to describe the transport dynamics of photo-generated excess carriers in silicon (Si) wafers. With the developed transient model, numerical simulations were performed to investigate the dependences of the waveforms of the transient FCA signals on the electronic transport parameters of Si wafers and the geometric parameters of the FCA experiment. Experimental waveforms of FCA signals of both n- and p-type Si wafers with resistivity ranging 1–38 Ω·cm were then fitted to the three-dimensional transient model to extract simultaneously and unambiguously the transport parameters of Si wafers, namely, the carrier lifetime, the carrier diffusion coefficient, and the front surface recombination velocity via multi-parameter fitting. A basic agreement between the extracted parameter values and the literature values was obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Modelling enhanced confinement in drift-wave turbulence

Here, the results of modeling studies of an enhanced confinement in the drift wave turbulent plasma of the CSDX linear device are presented. The mechanism of enhanced confinement is investigated here using a reduced 1D, time-dependent model, which illustrates the exchange of enstrophy between two disparate scale structures: the mesoscale flow and profile, and the turbulence intensity fields. Mean density, mean vorticity, and turbulent potential enstrophy are the variables for this model. Total potential enstrophy is conserved in this model. Vorticity mixing occurs on a scale length related to an effective Rhines' scale of turbulence, and shrinks as both density and vorticity gradients steepen. Numerical results obtained from solution of the model agree well with the experimental data from CSDX showing: (i) a steepening of the mean density profile, indicating a radial transport barrier formation, (ii) the development of a radially sheared azimuthal flow velocity that coincides with the density steepening and initiates a turbulence quench, and (iii) negative Reynolds work values, indicating that fluctuations drive the shear flow. These observations as the magnitude of the magnetic field B increases are recovered using purely diffusive expressions for the vorticity and density fluxes. A new dimensionless turbulence parameter R DT -defined as the ratio of the integrated potential enstrophy transfer from turbulence to the flow, to the integrated potential enstrophy production due to relaxation of the density gradient is introduced as a turbulence collapse indicator that detects when the enhanced confinement state is triggered

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

X-ray and Sunyaev-Zel'Dovich properties of the warm-hot intergalactic medium

We use numerical simulations to predict the soft X-ray ([0.4-0.6] keV) and Sunyaev-Zel'dovich (SZ) signal (at 150 GHz) from a large-scale structure in the universe and then compute two-point statistics to study the spatial distribution and time evolution of the signals. The average X-ray signal predicted for the warm-hot intergalactic medium (WHIM) is in good agreement with observational constraints that set it at about 10% of the total diffuse X-ray background. The characteristic angle computed with the autocorrelation function is of the order of some arcminutes and becomes smaller at higher redshift. The power spectrum peak of the SZ due to the WHIM is at l ∼ 10,000 and has an amplitude of ∼0.2 μK{sup 2}, about one order of magnitude below the signal measured with telescopes like Planck, Atacama Cosmology Telescope, and South Pole Telescope. Even if the high-redshift WHIM signal is too weak to be detected using X-rays only, the small-scale correlation between X-ray and SZ maps is dominated by the high-redshift WHIM. This makes the analysis of the SZ signal in support of X-rays a promising tool to study the early time WHIM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A High Resolution Simulation of a Single Shock-Accelerated Particle

We report particle drag models, which capture macroviscous and pressure effects, have been developed over the years for various flow regimes to enable cost effective simulations of particle-laden flows. The relatively recent derivation by Maxey and Riley has provided an exact equation of motion for spherical particles in a flow field based on the continuum assumption. Many models that have been simplified from these equations have provided reasonable approximations; however, the sensitivity of particle-laden flows to particle drag requires a very accurate model to simulate. To develop such a model, a two-dimensional axisymmetric Navier–Stokes direct numerical simulation of a single particle in a transient, shock-driven flow field was conducted using the hydrocode FLAG. FLAGs capability to run arbitrary Lagrangian-Eulerian hydrodynamics coupled with solid mechanic models makes it an ideal code to capture the physics of the flow field around and in the particle as it is shock-accelerated—a challenging regime to study. The goal of this work is twofold: to provide a validation for FLAGs Navier–Stokes and heat diffusion solutions and to provide a rationale for recent experimental particle drag measurements.

42 ENGINEERING↗
DOE OSTI2025

HARD: A performance portable radiation hydrodynamics code based on FleCSI framework

Hydrodynamics And Radiation Diffusion (HARD) is an open-source application for high-performance simulations of compressible hydrodynamics with radiation-diffusion coupling. Built on the FleCSI (Bergen et al., 2021 [1]) (Flexible Computational Science Infrastructure) framework, HARD expresses its computational units as tasks whose execution can be orchestrated by multiple back-end runtimes, including Legion (Bauer et al., 2012 [2]), MPI (Forum, 1994 [3]), and HPX (Kaiser et al., 2020 [4]). Node-level parallelism is handled through Kokkos (Edwards et al., 2014 [5]), providing a single-source, portable code base that runs efficiently on laptops, small homogeneous clusters, and the largest heterogeneous supercomputers currently available. To ensure scientific reliability, HARD includes a regression test suite that automatically reproduces canonical verification problems such as the Sod and LeBlanc shock tubes, and the Sedov blast wave, comparing numerical solutions against known analytical results. The project is distributed under an OSI-approved license, hosted on GitHub, and accompanied by reproducible build scripts and continuous integration workflows. This combination of performance portability, verification infrastructure, and community-focused development makes HARD a sustainable platform for advancing radiation hydrodynamics research across multiple domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Model development for flash boiling spray and validations with isooctane, hexane, ethanol and their binary mixtures

The objective of this study is to develop a comprehensive model for spray atomization under the consideration of flash boiling, which includes nucleation, bubble growth, and droplet breakup. Although flash boiling has been previously studied, there is still no well-established analytical and numerical model of their mechanisms, or general guidelines on the implementation of this atomization strategy. In this study, detailed formulations are elaborated for the unified spray atomization model under both non-flash and flash boiling conditions. Next, the model was implemented into CFD software and 3-D simulations were performed for model validations. Two fuel blends are tested: ethanol-isooctane blends and hexane-isooctane blends. Simulation results were compared with the experimental measurements conducted using two methodologies, DBI (Diffuse Backlight Imaging) system for spray images captured by a high-speed camera, and a PDA (Phase Doppler Anemometry) system for droplet size measurement during the spray injection process. It was found that the current flash boiling model can accurately capture the spray characteristics under different environment conditions, such as the spray plume interactions and liquid penetration. The averaged Sauter mean diameter (SMD) calculations match the measurement sufficiently well. The spray structures for both single- and multi-component fuels during the injection process are well represented by current model.

42 ENGINEERING↗
DOE OSTI2015

First and second order operator splitting methods for the phase field crystal equation

In this paper, we present operator splitting methods for solving the phase field crystal equation which is a model for the microstructural evolution of two-phase systems on atomic length and diffusive time scales. A core idea of the methods is to decompose the original equation into linear and nonlinear subequations, in which the linear subequation has a closed-form solution in the Fourier space. We apply a nonlinear Newton-type iterative method to solve the nonlinear subequation at the implicit time level and thus a considerably large time step can be used. By combining these subequations, we achieve the first- and second-order accuracy in time. We present numerical experiments to show the accuracy and efficiency of the proposed methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An equilibrium-preserving discretization for the nonlinear Rosenbluth–Fokker–Planck operator in arbitrary multi-dimensional geometry

Here, the Fokker–Planck collision operator is an advection-diffusion operator which describe dynamical systems such as weakly coupled plasmas, photonics in high temperature environment biological, and even social systems. For plasmas in the continuum, the Fokker–Planck collision operator supports such important physical properties as conservation of number, momentum, and energy, as well as positivity. It also obeys the Boltzmann's H-theorem, i.e., the operator increases the system entropy while simultaneously driving the distribution function towards a Maxwellian. In the discrete, when these properties are not ensured, numerical simulations can either fail catastrophically or suffer from significant numerical pollution. There is strong emphasis in the literature on developing numerical techniques to solve the Fokker–Planck equation while preserving these properties. In this short note, we focus on the analytical equilibrium preserving property, meaning that the Fokker–Planck collision operator vanishes when acting on an analytical Maxwellian distribution function. The equilibrium preservation property is especially important, for example, when one is attempting to capture subtle transport physics. Since transport arises from small Ο(ϵ) corrections to the equilibrium (where ϵ is a small expansion parameter), numerical truncation error present in the equilibrium solution may dominate, overwhelming transport dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Multilevel well modeling in aggregation-based nonlinear multigrid for multiphase flow in porous media

A full approximation scheme (FAS) nonlinear multigrid solver for two-phase flow and transport problems driven by wells with multiple perforations is developed here. It is an extension to our previous work on FAS solvers for diffusion and transport problems. The solver is applicable to discrete problems defined on unstructured grids as the coarsening algorithm is aggregation-based and algebraic. To construct coarse basis that can better capture the radial flow near wells, coarse grids in which perforated well cells are not near the coarse-element interface are desired. This is achieved by an aggregation algorithm proposed in this paper that makes use of the location of well cells in the cell-connectivity graph. Numerical examples in which the FAS solver is compared against Newton's method on benchmark problems are given. In particular, for a refined version of the SAIGUP model, the FAS solver is at least 35% faster than Newton's method for time steps with a CFL number greater than 10.

58 GEOSCIENCES↗
DOE OSTI2020

Effects of dissipative baryon current in heavy-ion collisions at RHIC-BES energies

The CLVisc (3+1)D viscous hydrodynamic model is extended to include the equation of net baryon conservation and the Israel-Stewart-like equations for dissipative baryon current. Using the NEOSB equation of state, we simulate the dynamical evolution and collectivity of the quark-gluon plasma with finite chemical potential, assuming smooth energy density and net baryon density distributions at the initial proper time. Numerical results are shown for the impact of net-baryon dissipation on particle yields and p T spectra in heavy-ion collisions at beam energy scan energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Revealing the hidden structure of disordered materials by parameterizing their local structural manifold

Abstract Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination of simplicity and wide-ranging predictive power of the lattice-grain-defect framework for crystalline materials. Working from the hypothesis that the local atomic environments of a glassy material are constrained by enthalpy minimization to a low-dimensional manifold in atomic coordinate space, we develop a generalized distance function, the Gaussian Integral Inner Product (GIIP) distance, in connection with agglomerative clustering and diffusion maps, to parameterize that manifold. Applying this approach to a two-dimensional model crystal and a three-dimensional binary model metallic glass results in parameters interpretable as coordination number, composition, volumetric strain, and local symmetry. In particular, we show that a more slowly quenched glass has a higher degree of local tetrahedral symmetry at the expense of cyclic symmetry. While these descriptors require post-hoc interpretation, they minimize bias rooted in crystalline materials science and illuminate a range of structural trends that might otherwise be missed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structure and enhanced antimicrobial activity of mechanically activated nano TiO2

Titanium dioxide is a photocatalyst, known not only for its ability to oxidize organic contaminants, but also for its antimicrobial properties. In this article, significant enhancement of the antimicrobial activity of TiO2 (up to 32 times) was demonstrated after its activation by ball milling. The antimicrobial activity was analyzed for one fungal and 13 bacterial ATCC strains using the microdilution method and recording the minimum inhibitory concentration (MIC) values. In order to further investigate the correlation between the mechanical activation of TiO2 and its antimicrobial activity, the structure, morphology and phase composition of the material were studied by means of Electron Microscopy, X-ray diffraction and nitrogen adsorption-desorption measurements. UV-Vis diffuse reflectance spectra were recorded and the Kubelka-Munk function was applied to convert reflectance into the equivalent band gap energy (Eg) and, consequently, to investigate changes in the Eg value. X-ray photoelectron spectroscopy was used to analyze the influence of mechanical activation on the Ti 2p and O 1s spectra. The presented results are expected to enable the development of more sustainable and effective advanced TiO2-based materials with antimicrobial properties that could be used in numerous green technology applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

PTT System Design and Data Analysis for Improved Performance: Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components

Additive manufacturing (AM, or 3D printing) for commercial nuclear energy applications is an emerging method for cost-efficient manufacturing aimed at replacing aging nuclear reactor parts and reducing costs for new construction. Because of the geometry of metallic structures of interest for nuclear applications, which consist of planar primitives with no symmetry of revolution, limited options are available for non-destructive evaluation (NDE) either during or post manufacturing. Known material flaws in AM include low density regions consisting of non-sintered powder, which have to be detected to ensure the safety of long-term performance nuclear reactor components. As a solution to NDE of AM, we are developing pulsed thermal tomography (PTT) models and depth inversion algorithms for 3D imaging. PTT has many advantages because the method is non-contact and allows for in-service, NDE of AM nuclear reactor parts. By analyzing transients of surface temperature response due to internal thermal resistances, one can obtain 3D reconstructions of material effusively using a unique inversion algorithm developed at Argonne. This study investigates the limits of PTT capability in detection of defects in metallic plates using COMSOL numerical modeling of heat transfer. Defects are modeled as cylindrical flat bottom holes (FBH), which is a common model of calibrated material flaws in thermal tomography experiments. Materials considered in this study include stainless steel 316 (SS316), stainless steel 304 (SS304), and Inconel 718. Theoretical analyses were conducted to validate inversion of simulated PTT data with COMSOL for a plate. Subsequently, 3D reconstructions were performed on COMSOL simulations for FBH, revealing a decrease in spatial resolution over depth due to thermal diffusion. The results of this study show that the performance of the inversion algorithm for detecting smaller defects depends strongly on the depth of the defect as well as the incident heat flux. The size of detectable defect was estimated by fitting a Gaussian function to surface temperature profile. The criteria for detectability was taken as 20mK noise equivalent temperature difference (NETD), which is currently the sensitivity limit of high-performance infrared cameras. It was determined through computer simulations that the smallest detectable FBH in SS316 has a 50µm diameter and is located 0.5mm below the plate surface.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗