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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Approaching PetaVolts per Meter Plasmonics Using Structured Semiconductors

A newly uncovered class of plasmons in the strongly excited limit opens access to unprecedented Petavolts per meter electromagnetic fields with wide-ranging, transformative impact. Unlike conventional plasmons, such plasmons are constituted by non-perturbative, large-amplitude oscillations of the ultradense, delocalized free electron Fermi gas inherent in conductive media. Here structured semiconductors doped to have an appropriate conduction electron density are introduced to tune the properties of the Fermi gas for matched excitation of large-amplitude plasmons using readily available electron beams which enables immediate experimental validation. Specifically, an electrostatic, surface “crunch-in” plasmon is collisionlessly excited by the beam launched inside a tube. Strong excitation due to matching results in relativistic oscillations of the electron gas and unravels unique phenomena. Relativistically induced ballistic electron transport comes about due to relativistic multifold increase in the mean free path and also leads to unconventional heat deposition beyond Ohm’s law. This explains the absence of observed damage or solid-plasma formation in past experiments on conductive samples interacting with electron bunches shorter than 10-13 seconds. Furthermore, relativistic momentum leads to copious tunneling of electron gas across the surface, which then crunches inside the tube. Relativistic effects along with large, localized electron density variations underlying these modes necessitate kinetic approach to theoretical and computational modeling. Kinetic model presented here demonstrates experimental viability of observing tens of gigavolts per meter plasmonic fields excited by matching readily available electron beams to plasmons in semiconductors with 1018cm-3 free electron density, and paves the way for Petavolts per meter plasmonics.

42 ENGINEERING↗
DOE OSTI2021

Stacking-engineered ferroelectricity in bilayer boron nitride

Stacking a ferroelectric Properties of layered van der Waals structures can depend sensitively on the stacking arrangement of constituent layers. This phenomenon has been exploited to engineer superconducting, correlated insulator, and magnetic states. Two groups now show that ferroelectricity can also be engineered through stacking: Parallel-stacked bilayers of hexagonal boron nitride exhibit ferroelectric switching even though the bulk material is not ferroelectric (see the Perspective by Tsymbal). To explore these phenomena, Yasuda et al. used transport measurements, whereas Vizner Stern et al. focused on atomic force microscopy. Science , abd3230 and abe8177, this issue p. 1458 and p. 1462 ; see also abi7296, p. 1389

Science & Technology - Other Topics↗
DOE OSTI2026

Integral Kernel Methods for Nonlinear Parabolic-Elliptic Systems

Nonlinear parabolic-elliptic systems arise in many physical, biological, and chemical phenomena such as chemotaxis, ion transport, self-gravitating particles, and Brownian vortices. Existing methods struggle with the strong coupling and high nonlinearity and nonlocality of some of these systems, especially the ill-conditioned, convection-dominated problems. To overcome numerical difficulties, current approaches rely on initial guesses, preconditioning, or iterative techniques with no convergence guarantees. They might suffer from poor scalability, large memory usage, and difficulty to parallelize. Inspired by the connection of parabolic-elliptic systems to stochastic processes, we introduce a novel meshless, monolithic, and fully explicit method that naturally encapsulates the elliptic and parabolic operators into a single step which updates each node deterministically with global information. By being fully quadrature-based, it avoids solving systems of discretized equations and does not utilize initial guesses or preconditioning, while requiring little memory and being easy to parallelize. We first derive the method in an integral kernel formulation with quadratic complexity in the number of integration nodes and then leverage kernel-independent fast multipole methods (FMM) to present a scalable algorithm with linear complexity. We provide numerical examples for the Poisson-Nernst-Planck equations in one, two, and three dimensions, together with the derivation of the integral kernel for each case. Furthermore, the examples demonstrate the fast convergence and scalability of the FMM-accelerated algorithm, as well as its suitability for convection-dominated problems, making it competitive against traditional PDE solvers.

PDE systems↗
DOE OSTI2025

Benchmark Exercise Report for Experimental Study of Bubble Scrubbing in Water Coolant Pool

Mechanistic assessments of radionuclide release during postulated accidents are expected to be included in advanced reactor license applications. The mechanistic source term (MST) provides an opportunity for vendors to realistically evaluate the radiological consequences of an incident, and may aid in justifying reduced emergency planning zones and plant sites. However, the development of MSTs for advanced nuclear reactors is challenging because there are numerous phenomena that can affect the transport and retention of radionuclides. As part of a trial MST assessment for a metal-fueled, pool-type sodium cooled fast reactor (SFR), led by Argonne National Laboratory, a simplified radionuclide transport code (SRT code) was developed, which includes models to estimate the quantity of fission product aerosols scrubbed in the sodium pool during postulated accident scenarios. In a pool-type SFR, when fission products are released into the coolant pool due to failure of fuel pins, most of the radionuclides are scrubbed by the coolant pool, but some have the potential to migrate to the cover gas region through entrainment within gas bubbles. The SRT code contains a model that evaluates this scrubbing behavior and calculates the fraction of fission product aerosols that reach the cover gas. Due to a lack of available validation data for sodium pool scrubbing, the U.S. Department of Energy funded an experiment at the University of Wisconsin-Madison to measure aerosol scrubbing by injecting air bubbles containing aerosol into a coolant pool. Prior to performing an experiment with liquid sodium, a water loop experiment was performed. Their experiment evaluated the effect of changing the aerosol size, aerosol density, aerosol concentration, bubble size, and pool depth on the aerosol scrubbing efficiency of the pool. In this benchmark experiment, the base tests were conducted by repeated tests of isolated bubbles. Afterwards, more prototypic tests with bubble swarms were performed to evaluate the interactions between the bubbles. The bubble swarm test was able to confirm that a larger amount of aerosol scrubbing occurred than the single bubble test. It was also confirmed that as the bubble size, aerosol density, and pool height increase, the extent of pool scrubbing also increases and does not change with the aerosol concentration. In addition, since the degree of scrubbing is the lowest at aerosol sizes between 0.01 and 1 μm, that is, the largest amount of aerosol is emitted, it was confirmed that the analysis of this size in MST is the most important. This benchmark experiment informs the direction of future sodium experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1972

Propagation of solar cosmic rays in the solar wind.

The theory of the propagation of solar cosmic rays in the solar wind is reviewed, with particular emphasis on the diffusive transport during the decay phase of events. Recent evidence is shown to corroborate the prediction that the diffusion coefficient is small for protons with energies of the order of 1 Mev. It is concluded that the transport equation explains the principal phenomena quite well, in that most effects are reasonably understood.

Jokipii, J. R.↗
NASA NTRS1985

Renormalization group formulation of large eddy simulation

Renormalization group (RNG) methods are applied to eliminate small scales and construct a subgrid scale (SSM) transport eddy model for transition phenomena. The RNG and SSM procedures are shown to provide a more accurate description of viscosity near the wall than does the Smagorinski approach and also generate farfield turbulence viscosity values which agree well with those of previous researchers. The elimination of small scales causes the simultaneous appearance of a random force and eddy viscosity. The RNG method permits taking these into account, along with other phenomena (such as rotation) for large-eddy simulations.

Yakhot, V.↗
NASA NTRS1991

Ocean circulation using altimetry

Our group has been very actively involved in promoting satellite altimetry as a unique tool for observing ocean circulation and its variability. TOPEX/POSEIDON is particularly interesting as it is optimized for this purpose. It will probably be the first instrument really capable of observing the seasonal and interannual variability of subtropical and polar gyres and the first to eventually document the corresponding variability of their heat flux transport. The studies of these phenomena require data of the best quality, unbiased extraction of the signal, mixing of these satellite data with in situ measurements, and assimilation of the whole set into a dynamic description of ocean circulation. Our group intends to develop responses to all these requirements. We will concentrate mostly on the circulation of the South Atlantic and Indian Oceans: This will be done in close connection with other groups involved in the study of circulation of the tropical Atlantic Ocean, in the altimetry measurements (in particular, those of the tidal issue), and in the techniques of data assimilation in ocean circulation models.

Minster, Jean-Francois↗
NASA NTRS2001

Reaction Kernel Structure of a Slot Jet Diffusion Flame in Microgravity

Diffusion flame stabilization in normal earth gravity (1 g) has long been a fundamental research subject in combustion. Local flame-flow phenomena, including heat and species transport and chemical reactions, around the flame base in the vicinity of condensed surfaces control flame stabilization and fire spreading processes. Therefore, gravity plays an important role in the subject topic because buoyancy induces flow in the flame zone, thus increasing the convective (and diffusive) oxygen transport into the flame zone and, in turn, reaction rates. Recent computations show that a peak reactivity (heat-release or oxygen-consumption rate) spot, or reaction kernel, is formed in the flame base by back-diffusion and reactions of radical species in the incoming oxygen-abundant flow at relatively low temperatures (about 1550 K). Quasi-linear correlations were found between the peak heat-release or oxygen-consumption rate and the velocity at the reaction kernel for cases including both jet and flat-plate diffusion flames in airflow. The reaction kernel provides a stationary ignition source to incoming reactants, sustains combustion, and thus stabilizes the trailing diffusion flame. In a quiescent microgravity environment, no buoyancy-induced flow exits and thus purely diffusive transport controls the reaction rates. Flame stabilization mechanisms in such purely diffusion-controlled regime remain largely unstudied. Therefore, it will be a rigorous test for the reaction kernel correlation if it can be extended toward zero velocity conditions in the purely diffusion-controlled regime. The objectives of this study are to reveal the structure of the flame-stabilizing region of a two-dimensional (2D) laminar jet diffusion flame in microgravity and develop a unified diffusion flame stabilization mechanism. This paper reports the recent progress in the computation and experiment performed in microgravity.

Takahashi, F.↗
NASA NTRS2004

On Nonlinear Combustion Instability in Liquid Propellant Rocket Motors

All liquid propellant rocket instability calculations in current use have limited value in the predictive sense and serve mainly as a correlating framework for the available data sets. The well-known n-t model first introduced by Crocco and Cheng in 1956 is still used as the primary analytical tool of this type. A multitude of attempts to establish practical analytical methods have achieved only limited success. These methods usually produce only stability boundary maps that are of little use in making critical design decisions in new motor development programs. Recent progress in understanding the mechanisms of combustion instability in solid propellant rockets"' provides a firm foundation for a new approach to prediction, diagnosis, and correction of the closely related problems in liquid motor instability. For predictive tools to be useful in the motor design process, they must have the capability to accurately determine: 1) time evolution of the pressure oscillations and limit amplitude, 2) critical triggering pulse amplitude, and 3) unsteady heat transfer rates at injector surfaces and chamber walls. The method described in this paper relates these critical motor characteristics directly to system design parameters. Inclusion of mechanisms such as wave steepening, vorticity production and transport, and unsteady detonation wave phenomena greatly enhance the representation of key features of motor chamber oscillatory behavior. The basic theoretical model is described and preliminary computations are compared to experimental data. A plan to develop the new predictive method into a comprehensive analysis tool is also described.

Sims, J. D.↗
DOE OSTI2026

Convergence Criteria for Multiphysics Simulations

The behavior of engineered systems is often influenced by multiple physical phenomena, such as mechanical deformation, heat transfer, and chemical species transport and reactions. There are often strong interactions between these phenomena, and there is increasing interest in applying coupled-physics models to improve understanding of physical behavior under complex environmental conditions. Multiple simulation frameworks that facilitate coupled-physics simulations are in widespread use, and these employ a variety of techniques to account for interactions between those physics. Many frameworks solve the physics models independently and transfer results between them. Alternatively, a single monolithic system of equations for every physics model can be formed and solved. Each of these approaches has its benefits and drawbacks, and the optimal approach varies depending on the nature of the problem. The open-source MOOSE framework was developed targeting solution of large-scale multiphysics problems. Although it provides options for all these coupling approaches, its standard approach for multiphysics solutions is to form and solve a single monolithic system of equations containing the unknowns for all physics models. MOOSE provides a streamlined approach for users to define the solution variables, the terms in the partial differential equations pertaining to each variable, and interactions between solution variables. One aspect of the monolithic solution approach that can be problematic, however, is defining appropriate convergence criteria for the nonlinear system. A standard approach is to determine convergence is to simply take a norm of the residual vector corresponding to the full vector of unknowns. However, if the residual vector contains variables for multiple physics models, the magnitudes of those variables can differ significantly, and the variables can converge at significantly different rates from each other. It is important to ensure that the variables for each of the physics are converged, and also ensure that the convergence criteria are not excessively stringent in cases when there is little change in the solution. This talk presents representative multiphysics problems to highlight these issues, and shows strategies for convergence criteria in MOOSE that are robust for multiphysics models under a variety of conditions.

97 - MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Theoretical studies in support of the 3M-vapor transport (PVTOS-) experiments

Results are reported for a preliminary theoretical study of the coupled mass-, momentum-, and heat-transfer conditions expected within small ampoules used to grow oriented organic solid (OS-) films, by physical vapor transport (PVT) in microgravity environments. It is show that previous studies made restrictive assumptions (e.g., smallness of delta T/T, equality of molecular diffusivities) not valid under PVTOS conditions, whereas the important phenomena of sidewall gas creep, Soret transport of the organic vapor, and large vapor phase supersaturations associated with the large prevailing temperature gradients were not previously considered. Rational estimates are made of the molecular transport properties relevant to copper-phthalocyanine monomeric vapor in a gas mixture containing H2(g) and Xe(g). Efficient numerical methods have been developed and are outlined/illustrated here to making steady axisymmetric gas flow calculations within such ampoules, allowing for realistic realistic delta T/T(sub)w-values, and even corrections to Navier-Stokes-Fourier 'closure' for the governing continuum differential equations. High priority follow-on studies are outlined based on these new results.

Rosner, Daniel E.↗
DOE OSTI2022

Pore-Scale Modeling of Mineral Growth and Nucleation in Reactive Flow

A fundamental understanding of mineral precipitation kinetics relies largely on microscopic observations of the dynamics of mineral surfaces exposed to supersaturated solutions. Deconvolution of tightly bound transport, surface reaction, and crystal nucleation phenomena still remains one of the main challenges. Particularly, the influence of these processes on texture and morphology of mineral precipitate remains unclear. This study presents a coupling of pore-scale reactive transport modeling with the Arbitrary Lagrangian-Eulerian approach for tracking evolution of explicit solid interface during mineral precipitation. It incorporates a heterogeneous nucleation mechanism according to Classical Nucleation Theory which can be turned “on” or “off.” This approach allows us to demonstrate the role of nucleation on precipitate texture with a focus at micrometer scale. In this work precipitate formation is modeled on a 10 micrometer radius particle in reactive flow. The evolution of explicit interface accounts for the surface curvature which is crucial at this scale in the regime of emerging instabilities. The results illustrate how the surface reaction and reactive fluid flow affect the shape of precipitate on a solid particle. It is shown that nucleation promotes the formation of irregularly shaped precipitate and diminishes the effect of the flow on the asymmetry of precipitation around the particle. The observed differences in precipitate structure are expected to be an important benchmark for reaction-driven precipitation in natural environments.

58 GEOSCIENCES↗
NASA NTRS1978

Growth of single crystals by vapor transport in zero-gravity environment, ground-based experiments

Mass and heat transfer phenomena associated with the growth of single crystals by chemical vapor transport reactions were investigated. In this technique, a gaseous transport agent reacts with the solid source material to form exclusively gaseous products. The gas phase species migrate from the source to the condensation zone of the closed reaction ampoule where the reverse reaction occurs with formation of single crystals. The necessary concentration gradient is achieved by means of a temperature gradient.

Wiedemeier, H.↗
DOE OSTI2022

Impacts, processes and projections of the quasi-biennial oscillation

In the tropical stratosphere, deep layers of eastward and westward winds encircle the globe and descend regularly from the upper stratosphere to the tropical tropopause. With a complete cycle typically lasting almost 2.5 years, this quasi-biennial oscillation (QBO) is arguably the most predictable mode of atmospheric variability that is not linked to the changing seasons. Here, the QBO affects climate phenomena outside the tropical stratosphere, including ozone transport, the North Atlantic Oscillation and the Madden–Julian Oscillation, and its high predictability could enable better forecasts of these phenomena if models can accurately represent the coupling processes. Climate and forecasting models are increasingly able to simulate stratospheric oscillations resembling the QBO, but exhibit common systematic errors such as weak amplitude in the lowermost tropical stratosphere. Uncertainties about the waves that force the oscillation, particularly the momentum fluxes from small-scale gravity waves excited by deep convection, make its simulation challenging. Improved representation of the processes governing the QBO is expected to lead to better forecasts of the oscillation and its impacts, increased understanding of unusual events such as the two QBO disruptions observed since 2016, and more reliable future projections of QBO behaviour under climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Generalized design principles for hydrodynamic electron transport in anisotropic metals

Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals, termed electron hydrodynamics, present new opportunities in the search for strong electron-electron interactions in high carrier density materials. Here we present the general transport signatures of such a second-order scattering mechanism, along with analytical limits at the Eliashberg level of theory. We study electronic transport, using ab initio calculations, in finite-size channels of semimetallic ZrSiS and TaAs 2 with and without topological band crossings, respectively. The order of magnitude separation between momentum-relaxing and momentum-conserving scattering length scales across a wide temperature range make both of them promising candidates for further experimental observation of electron hydrodynamics. More generally, our calculations suggest that the hydrodynamic transport regime does not, to first order, rely on the topological nature of the bands. Finally, we discuss general design principles guiding future search for hydrodynamic candidates, based on the analytical formulation and our ab initio predictions. Further, we find that systems with strong electron-phonon interactions, reduced electronic phase space, and suppressed phonon-phonon scattering at temperatures of interest are likely to feature hydrodynamic electron transport. We predict that layered and/or anisotropic semimetals composed of half-filled d shells and light group V/VI elements with lower crystal symmetry are promising candidates to observe hydrodynamic phenomena in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗
DOE OSTI2020

Soft x-ray absorption spectroscopy and magnetic circular dichroism as operando probes of complex oxide electrolyte gate transistors

Electrolyte-based transistors utilizing ionic liquids/gels have been highly successful in the study of charge-density-controlled phenomena, particularly in oxides. Experimental probes beyond transport have played a significant role, despite challenges in their application in electric double-layer transistors. Here, we demonstrate the application of synchrotron soft x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) as operando probes of the charge state and magnetism in ion-gel-gated ferromagnetic perovskite films. Electrochemical response via oxygen vacancies at positive gate bias in LaAlO 3 (001)/La 0.5 Sr 0.5 CoO 3-δ is used as a test case. XAS/XMCD measurements of 4–25 unit-cell-thick films first probe the evolution of hole doping (from the O K-edge pre-peak) and ferromagnetism (at the Co L-edges), to establish a baseline. Operando soft XAS/XMCD of electrolyte-gated films is then demonstrated, using optimized spin-coated gels with a thickness of ~1 μm and a specific composition. The application of gate voltages up to +4 V is shown to dramatically suppress the O K-edge XAS pre-peak intensity and Co L-edge XMCD, thus enabling the Co valence and ferromagnetism to be tracked upon gate-induced reduction. Soft XAS and XMCD, with appropriate electrolyte design, are thus established to be viable for the operando characterization of electrolyte-gated oxides.

Yu, Biqiong↗
DOE OSTI2024

Understanding and Manipulating Counterion Condensation within Charged Polymer Electrolytes for Selective and Low Resistant Membrane Separations

Polymeric ion-exchange membranes are found at the heart of numerous electrochemical systems spanning separations (electrodialysis and membrane capacitive deionization) and energy conversion and storage (flow batteries, fuel cells, and electrolyzers). The ion-exchange membrane separators need to be ion conducting but electron insulating, and in many scenarios selective for a particular ion to conduct. Because of their polymeric nature, the molecular architectures of ion-exchange membranes lack the molecular precision found in many inorganic materials. Plus, they contain numerous structural defects that impede ionic transport. As a result of their poor structure, it has been difficult to carefully probe the underlying physics that governs ion transport in ion-exchange membranes. We investigated counterion condensation phenomena in ion-exchange membranes and correlated it to bulk ionic charge transport and selectivity in precisely defined and long-range ordered materials afforded through the principles of directed self-assembly. A multi-faceted approach spanning i.) advanced metrology, two-dimensional atomic force microscopy, x-ray scattering, and ion-exchange equilibria, and ii.) molecular simulations (classical molecular dynamics and ab-inito molecular dynamics) that bridge multiple time and length scales, were employed to correlate the extent of counterion condensation to ionic conductivity and selectivity. After uncovering the extent of the condensation phenomena in this project, new macromolecular chemistries were employed to manipulate the ion pairing interactions of the condensed counterions to tethered ions on the polymer backbone so more facile and selective conduction rates can be attained. The research has aided in the rational design of polymeric ion-exchange membrane separators with high current density for electrochemical systems and subsequently better energy efficiency.

36 MATERIALS SCIENCE↗