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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

CEFR simulation using diffusion code system RAST-F

In this study, the RAST-F code system, which is based on the two-step approach that couples a multi-group cross-section generation Monte-Carlo (MC) code and a multi-group nodal diffusion solver, was used for the neutronic simulation of the CEFR start-up experiments. The numerical solution of the RAST-F system was verified against the full core MC solution MCS at all control rods fully inserted and withdrawn states. The RAST-F solution of the selected experimental simulations was compared against the measurement data. A good agreement between RAST-F and MCS solutions was observed with less than 120 pcm discrepancies and 1.2% root-mean-square error in terms of k{sub eff} and power distribution, respectively. Meanwhile, the RAST-F result agreed well with the experimental data within two-sigma of experimental uncertainty. The good agreement of these results indicates that RAST-F can be used to neutronic steady-state simulations for small core-size SFR, which was challenged to deterministic code systems. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Final Progress Report The U.S. Department of Energy Research Grant No. DE-SC0008660 Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing

The choice of material for the plasma facing components (PFC), in particular, for divertor targets, is one of the main issues for future tokamak reactors. There are two major requirements for the PFC’s material: acceptable level of tritium retention and durability in a harsh environment of fusion grade plasma. Based on these criteria, some years ago it was decided that tungsten is an acceptable material for divertor targets in ITER. However, further experimental studies reveal that the irradiation of tungsten even with low energetic (well below sputtering threshold!) He containing plasma causes significant modification of surface morphology, formation of the layer of He nano-bubbles (in the temperature range T<1000 K), “fuzz” (for 1000 K 2000 K) (e.g. see Fig. 1). Recall that He, being an ash of D-T fusion reactions, is an inherent impurity in fusion plasma. The goals of the UCSD Applied Plasma Theory Group was: i) investigate the mechanisms of the formation of He nano-bubble layer and fuzz growth under He irradiation, as well as the physics of transport of hydrogen species in tungsten lattice, and ii) develop physics understanding of the models suitable for the incorporation into the Xolotl-PSI code based on the reaction-diffusion approach, which is the flagship of the whole SciDAC project [8], which can guide both numerical simulations and experimental studies. Here we just highlight our major accomplishments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Formation of field-induced breakdown precursors on metallic electrode surfaces

Understanding the underlying factors responsible for higher-than-anticipated local field enhancements required to trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense operational fields. In this study, we investigate the behavior of nominally flat copper electrode surfaces exposed to electric fields of hundreds of MV/m. Our novel approach considers curvature-driven diffusion processes to elucidate the formation of sharp breakdown precursors. To do so, we develop a mesoscale finite element model that accounts for driving forces arising from both electrostatic and surface-tension-induced contributions to the free energy. Our findings reveal a dual influence: surface tension tends to mitigate local curvature, while the electric field drives mass transport toward regions of high local field density. This phenomenon can trigger the growth of sharper protrusions, ultimately leading to a rapid enhancement of local fields and, consequently, to a runaway growth instability. We delineate supercritical and subcritical regimes across a range of initial surface roughness. Our numerical results are in qualitative agreement with experimentally reported data, indicating the potential practical relevance of field-driven diffusion in the formation of breakdown precursors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Charge sharing in pixelated semiconductor sensors

The charge sharing between neighboring pixels in pixelated sensors can be used to measure particle or x-ray coordinates with accuracy better than the pixel pitch. The accurate model of the charge distribution shape is essential to achieve ultimate coordinate accuracy. The charge sharing is caused by charge carriers' diffusion on the path from the generation point to pixels. This paper is focused on the diffusion of the initially compact charge cloud in the field free region. The diffusion equation solutions are obtained using separation of variable and Fourier synthesis method for different initial conditions and resulting charge distributions are integrated over pixel areas. In conclusion, the look up table containing pre-calculated values for pixel charge fractions is proposed to speed up numerical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Numerical Analysis of Liquid Metal MHD Flow and Heat Transfer for Open-Surface Li Divertor in FNSF

Within the ongoing U.S.-based program on the development of liquid metal plasma-facing components, numerical simulations and analyses are performed to address the feasibility of the open-surface Li divertor. In the previous scoping studies (Smolentsev, 2021), heat-removal capabilities of the divertor were assessed using a simplified flow model for a slug-type velocity profile and constant flow thickness. Here, new analyses take into account forces acting on the flowing Li layer. Three reduced-order mathematical models are applied under the conditions of the U.S. Fusion Nuclear Science Facility (FNSF) to access magnetohydrodynamic (MHD) flow development effects, velocity distribution, and surface waves: 1) fully developed MHD flow; 2) quasi-2-D developing MHD flow; and 3) multiphase MHD flow. The obtained results for MHD flows and the surface heat flux computed with the plasma code scrape-off layer plasma simulation for ITER (SOLPS-ITER) are then used as input data to compute the temperature distribution in the divertor by solving the convection–diffusion energy equation.

Smolentsev, Sergey↗
DOE OSTI2024

Numerical validation of scaling laws for stratified turbulence

Recent theoretical progress using multiscale asymptotic analysis has revealed various possible regimes of stratified turbulence. Notably, buoyancy transport can either be dominated by advection or diffusion, depending on the effective Péclet number of the flow. Two types of asymptotic models have been proposed, which yield measurably different predictions for the characteristic vertical velocity and length scale of the turbulent eddies in both diffusive and non-diffusive regimes. The first, termed a ‘single-scale model’, is designed to describe flow structures having large horizontal and small vertical scales, while the second, termed a ‘multiscale model’, additionally incorporates flow features with small horizontal scales, and reduces to the single-scale model in their absence. By comparing predicted vertical velocity scaling laws with direct numerical simulation data, we show that the multiscale model correctly captures the properties of strongly stratified turbulence within regions dominated by small-scale isotropic motions, whose volume fraction decreases as the stratification increases. Meanwhile its single-scale reduction accurately describes the more orderly, layer-like, quiescent flow outside those regions.

Mechanics↗
DOE OSTI2020

Revisiting AGN as the Source of IceCube's Diffuse Neutrino Flux

The origin of the astrophysical neutrino flux reported by the IceCube Collaboration remains an open question. In this study, we use three years of publicly available IceCube data to search for evidence of neutrino emission from the blazars and non-blazar Active Galactic Nuclei (AGN) contained the Fermi 4LAC catalog. We find no evidence that these sources produce high-energy neutrinos, and conclude that blazars can produce no more than 15% of IceCube's observed flux. The constraint we derive on the contribution from non-blazar AGN, which are less luminous and more numerous than blazars, is significantly less restrictive, and it remains possible that this class of sources could produce the entirety of the diffuse neutrino flux observed by IceCube. We anticipate that it will become possible to definitively test such scenarios as IceCube accumulates and releases more data, and as gamma-ray catalogs of AGN become increasingly complete. We also comment on starburst and other starforming galaxies, and conclude that these sources could contribute substantially to the signal observed by IceCube, in particular at the lowest detected energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Efficient data-driven regression for reduced-order modeling of spatial pattern formation

We present an efficient data-driven regression approach for constructing reduced-order models (ROMs) of reaction-diffusion systems exhibiting pattern formation. The ROMs are learned non-intrusively from available training data of physically accurate numerical simulations. The method can be applied to general nonlinear systems through the use of polynomial model form, while not requiring knowledge of the underlying physical model, governing equations, or numerical solvers. The process of learning ROMs is posed as a low-cost least-squares problem in a reduced-order subspace identified via Proper Orthogonal Decomposition (POD). Numerical experiments on classical pattern-forming systems–including the Schnakenberg and Mimura–Tsujikawa models–demonstrate that higher-order surrogate models significantly improve prediction accuracy while maintaining low computational cost. The proposed method provides a flexible, non-intrusive model reduction framework, well suited for the analysis of complex spatio-temporal pattern formation phenomena.

Data-driven modeling↗
DOE OSTI2022

Universality aspects of quantum corrections to transverse momentum broadening in QCD media

We study non-linear quantum corrections to transverse momentum broadening (TMB) of a fast parton propagating in dense QCD matter in the leading logarithmic approximation. These non-local corrections yield an anomalous super-diffusive behavior characterized by a heavy tailed distribution which is associated with Lévy random walks. Using a formal analogy with the physics of traveling waves, we show that at late times the transverse momentum distribution tends to a universal scaling regime. We derive analytic solutions in terms of an asymptotic expansion around the scaling limit for both fixed and running coupling. We note that our analytic approach yields a good agreement with the exact numerical solutions down to realistic values of medium length. Finally, we discuss the interplay between system size and energy dependence of the diffusion coefficient $\hat{q}$ and its connection with the gluon distribution function that is manifest at large transverse momentum transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Direct numerical simulation and Reynolds-averaged Navier-Stokes modeling of the sudden viscous dissipation for multicomponent turbulence

Simulations of a turbulent multicomponent fluid mixture undergoing isotropic deformations are carried out to investigate the sudden viscous dissipation. This dissipative mechanism was originally demonstrated using simulations of an incompressible single-component fluid [S. Davidovits and N. J. Fisch, Phys. Rev. Lett. 116, 105004 (2016)]. By accounting for the convective and diffusive transfer of various species, the current work aims to increase the physical fidelity of previous simulations and their relevance to inertial confinement fusion applications. Direct numerical simulations of the compressed fluid show that the sudden viscous dissipation of turbulent kinetic energy is unchanged from the single-component scenario. More importantly, the simulations demonstrate that the mass fraction variance and covariance for the various species also exhibit a sudden viscous decay. Reynolds-averaged Navier-Stokes simulations were carried out using the $k - l$ model to assess its ability to reproduce the sudden viscous dissipation. Results show that the standard $k - l$ formulation does not capture the sudden decay of turbulent kinetic energy, mass-fraction variance, and mass-fraction covariance for simulations with various compression and expansion rates, or different exponents for the power-law model of viscosity. A new formulation of the $k - l$ model that is based on previous improvements to the $k - ε$ family of models is proposed, which leads to consistently good agreement with the direct numerical simulations for all the isotropic deformations under consideration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Coupled thermal–hydrological–mechanical modeling of CO 2 -enhanced coalbed methane recovery

CO 2 -enhanced coalbed methane recovery, also known as CO 2 -ECBM, is a potential win-win approach for enhanced methane production while simultaneously sequestering injected anthropogenic CO 2 to decrease CO 2 emissions into the atmosphere. Here, CO 2 -ECBM is simulated using a coupled thermal–hydrological–mechanical (THM) numerical model that considers multiphase (gas and water) flow and solubility, multicomponent (CO 2 and CH 4 ) diffusion and adsorption, heat transfer and coal deformation. The coupled model is based on the TOUGH-FLAC simulator, which is applied here for the first time to model CO 2 -ECBM. The capacity of the simulator for modeling methane production is verified by a code-to-code comparison with the general-purpose finite-element solver COMSOL. Then, the TOUGH-FLAC simulator is applied in an isothermal simulation to study the variations in permeability evolution during a CO 2 -ECBM operation while considering four different stress-dependent permeability models that have been implemented into the simulator. Finally, the TOUGH-FLAC simulator is applied in non-isothermal simulations to model THM responses during a CO 2 -ECBM operation.Our simulations show that the permeability evolution, mechanical stress, and deformation are all affected by changes in pressure, temperature and adsorption swelling, with adsorption swelling having the largest effect. The calculated stress changes do not induce any mechanical failure in the coal seam, except near the injection well in one case of a very unfavorable stress field.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Analytical population dynamics underlying harmful algal blooms triggered by prey avoidance

A modified version of the NPZD ecosystem model is used to analytically examine the effects of predation avoidance, a possible mechanism for triggering harmful algal blooms (HAB). To resolve HAB development caused by predation avoidance, an additional phytoplankton functional group is considered, one that has slower nutrient uptake and better predation avoidance characteristics than the non-harmful phytoplankton group used in traditional NPZD models. Because the two phytoplankton groups (one non-harmful and one HAB) compete for only one resource within the same system, steady state (equilibrium) conditions cannot occur without the presence of zooplankton; only the non-harmful phytoplankton group, which defeats the HAB group in the resource competition, can survive in the equilibrium. The presence of sufficient zooplankton effectively acts to replenish the nutrient pool by consuming the non-harmful phytoplankton. When this occurs, two equilibrium states are found: one with both phytoplankton groups coexisting, and one that only includes the HAB group. Further, the condition required for equilibrium is that the total nitrogen within the system should be larger than a threshold determined by model coefficients. The threshold and feasibility of the equilibrium are sensitive to the relative HAB predation avoidance coefficient. If the coefficient is larger than the ratio of net growth rates between the HAB and non-harmful phytoplankton group, the threshold becomes infinite, and an equilibrium is not feasible. The time scale for the system to reach an equilibrium state that includes a HAB group is determined asymptotically. The dependence of a threshold condition as a controlling factor may explain the regime shift of dominant species causing HABs. The ecosystem model is fully implemented into the Regional Ocean Modeling System and applied to an idealized coastal embayment (with depths and geometry taken from San Francisco Bay) to show numerically the dominance of prey avoidance dynamics in a natural shallow water environment that includes advection and diffusion. The analytical results improve strategies for HAB modeling and provide guidance for setting model coefficients necessary to resolve a HAB event.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Pulsating Poiseuille flow of a cement slurry

In this paper, we investigate the pulsatile flow of a cement slurry in a pipe. The constitutive relation for the viscous stress tensor is based on the power-law model, where the shear viscosity not only depends on the shear rate but also the volume fraction of the cement particles. To solve for the volume fraction field, a convection-diffusion equation is used. The dimensionless form of the governing equations and the boundary conditions are solved numerically at different pulsatile cycles. Further, a parametric study is conducted to study the effect of different dimensionless numbers at different cycles on the velocity and the volume fraction profiles.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Unravelling Photocarrier Dynamics beyond the Space Charge Region for Photoelectrochemical Water Splitting

Semiconductor photoelectrodes for photoelectrochemical (PEC) water splitting require efficient carrier generation, separation, and transport at and beyond the space charge region (SCR) formed at the aqueous interface. The trade-off between photon collection and minority carrier delivery governs the photoelectrode design and implies maximum water splitting efficiency at an electrode thickness equivalent to the light absorption depth. Here, using planar ZnO thin films as a model system, we identify the photocarriers beyond the SCR as another significant source to substantially enhance the PEC performance. The high-quality ZnO films synthesized by pulsed laser deposition feature very few deep trap states and support a long photocarrier lifetime. Combined with photoelectrochemical characterization, ultrafast spectroscopy, and numerical calculations, it is revealed that engineering the exciton concentration gradient by film thickness facilitates the inward diffusion of photocarriers from the neighboring illuminated region to the SCR and, therefore, achieves a record high quantum efficiency over 80% at a thickness far beyond its light absorption depth and the SCR width. Furthermore, these results elucidate the important role of the photocarriers beyond SCR for the PEC process and provide new insight into exploring the full potential for efficient photoelectrode materials with large exciton diffusivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Quantum tunneling splittings from path-integral molecular dynamics

We illustrate how path-integral molecular dynamics can be used to calculate ground-state tunnelling splittings in molecules or clusters. The method obtains the splittings from ratios of density matrix elements between the degenerate wells connected by the tunnelling. We propose a simple thermodynamic integration scheme for evaluating these elements. Numerical tests on fully dimensional malonaldehyde yield tunnelling splittings in good overall agreement with the results of diffusion Monte Carlo calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Quantification of mixing in vesicle suspensions using numerical simulations in two dimensions

Here, we study mixing in Stokesian vesicle suspensions in two dimensions on a cylindrical Couette apparatus using numerical simulations. The vesicle flow simulation is done using a boundary integral method, and the advection-diffusion equation for the mixing of the solute is solved using a pseudo-spectral scheme. We study the effect of the area fraction, the viscosity contrast between the inside (the vesicles) and the outside (the bulk) fluid, the initial condition of the solute, and the mixing metric. We compare mixing in the suspension with mixing in the Couette apparatus without vesicles. On the one hand, the presence of vesicles in most cases slightly suppresses mixing. This is because the solute can be only diffused across the vesicle interface and not advected. On the other hand, there exist spatial distributions of the solute for which the unperturbed Couette flow completely fails to mix whereas the presence of vesicles enables mixing. Finally, we derive a simple condition that relates the velocity and solute and can be used to characterize the cases in which the presence of vesicles promotes mixing.

42 ENGINEERING↗
DOE OSTI2022

Structural magnetic glassiness in the spin ice Dy 2 Ti 2 O 7

The origin and nature of glassy dynamics presents one of the central enigmas of condensed-matter physics across a broad range of systems ranging from window glass to spin glasses. The spin-ice compound Dy 2 Ti 2 O 7 , which is perhaps best known as hosting a three-dimensional Coulomb spin liquid with magnetically charged monopole excitations, also falls out of equilibrium at low temperature. How and why it does so remains an open question. Based on an analysis of low-temperature diffuse neutron-scattering experiments employing different cooling protocols alongside recent magnetic noise studies, combined with extensive numerical modeling, we argue that upon cooling, the spins freeze into what may be termed a “structural magnetic glass,” without an a priori need for chemical or structural disorder. Specifically, our model indicates the presence of frustration on two levels, first producing a near-degenerate constrained manifold inside which phase ordering kinetics is in turn frustrated. A remarkable feature is that monopoles act as sole annealers of the spin network and their pathways and history encode the development of glass dynamics, allowing the glass formation to be visualized. Our results suggest that spin ice Dy 2 Ti 2 O 7 provides one prototype of magnetic glass formation specifically and a setting for the study of kinetically constrained systems more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays

Characterizing and controlling the uniformity of nanoparticles is crucial for their application in science and technology because crystalline defects in the nanoparticles strongly affect their unique properties. Recently, ultra-short and ultra-bright X-ray pulses provided by X-ray free-electron lasers (XFELs) opened up the possibility of structure determination of nanometre-scale matter with Å spatial resolution. However, it is often difficult to reconstruct the 3D structural information from single-shot X-ray diffraction patterns owing to the random orientation of the particles. This report proposes an analysis approach for characterizing defects in nanoparticles using wide-angle X-ray scattering (WAXS) data from free-flying single nanoparticles. The analysis method is based on the concept of correlated X-ray scattering, in which correlations of scattered X-ray are used to recover detailed structural information. WAXS experiments of xenon nanoparticles, or clusters, were conducted at an XFEL facility in Japan by using the SPring-8 Ångstrom compact free-electron laser (SACLA). Bragg spots in the recorded single-shot X-ray diffraction patterns showed clear angular correlations, which offered significant structural information on the nanoparticles. The experimental angular correlations were reproduced by numerical simulation in which kinematical theory of diffraction was combined with geometric calculations. We also explain the diffuse scattering intensity as being due to the stacking faults in the xenon clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗