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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In Situ Formation of Li 3 P Layer Enables Fast Li + Conduction across Li/Solid Polymer Electrolyte Interface

Abstract Solid‐state polymer electrolytes provide better flexibility and electrode contact than their ceramic counterparts, making them a worthwhile pursuit for all‐solid‐state lithium‐metal batteries. However, their large Li/solid state electrolyte interfacial resistance, small critical current density, and rapid lithium dendrite growth during cycling still limit their viability. Owing to these restrictions, all‐solid‐state cells with solid polymer electrolytes must be cycled above room‐temperature and with a small current density. These problems can be mitigated with an in situ formed artificial solid electrolyte interphase that rapidly conducts Li + ions. Herein, a Li 3 P layer formed in situ at the Li‐metal/solid polymer electrolyte interphase is reported that significantly reduces the electrode/electrolyte interfacial resistance. Additionally, this layer increases the wettability of the solid polymer by the metallic lithium anode, allowing for the critical current density of lithium symmetric cells to be doubled by homogenizing the current density at the interface. All‐solid‐state Li/Li symmetric cells and Li/LiFePO 4 cells with the Li 3 P layer show improved cycling performance with a high current density.

Wu, Nan↗
DOE OSTI2023

Multi-Stage Modeling With Recourse Decisions for Solving Stochastic Complementarity Problems With an Application in Energy

This paper presents a multi-stage model with recourse decisions for solving complementarity problems in a competitive electricity market under uncertainty, while also considering renewable energy technologies and battery storage utilization. The model is based on a Nash-Cournot formulation of imperfect competition among power producers. We analyze the value of variable renewable energy (VRE) and battery storage under different uncertainties, such as demand level and VRE availability. To illustrate the proposed model, we apply it to three- bus five-player model and analyze different cases varying costs, including a user-optimal perspective (with market power) and a system-optimal perspective (with central planning). We also consider the potential for congestion in the system by restricting the transmission capacity between a single interface that connects two buses. Our findings show that increasing the battery storage capacity results in a decrease in the need for perfect information about future uncertainties. Additionally, as the model allows for more uncertainty, it becomes more apparent that the stochastic mixed complementarity problem (MCP) has an advantage over a deterministic equivalent. We propose the use of the Value of the Stochastic Equilibrium Solution (VSES) as a quality metric to compare the stochastic MCP with its deterministic equivalent. Overall, expanding battery storage capacity can lower the maximum, mean, and variance values of delivered prices, but there are diminishing returns to this approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Reflection and transmission of electromagnetic pulses at a planar dielectric interface -- theory and quantum lattice simulations

There is considerable interest in the application of quantum information science to advance computations in plasma physics. A particular point of curiosity is whether it is possible to take advantage of quantum computers to speed up numerical simulations relative to conventional computers. Many of the topics in fusion plasma physics are classical in nature. In order to implement them on quantum computers it will require couching a classical problem in the language of quantum mechanics. Electromagnetic waves are routinely used in fusion experiments to heat a plasma or to generate currents in the plasma. The propagation of electromagnetic waves is described by Maxwell equations with an appropriate description of the plasma as a dielectric medium. Before advancing to the tensor dielectric of a magnetized plasma, this paper considers electromagnetic wave propagation in a one-dimensional inhomogeneous scalar dielectric. The classic theory of scattering of plane electromagnetic waves at a planar interface, separating two different dielectric media, leads to Fresnel equations for reflection and transmission coefficients. In contrast to plane waves, this paper is on the reflection and transmission of a spatially confined electromagnetic pulse. Following an analytical formulation for the scattering of a Gaussian pulse, it is deduced that the maximum transmission coefficient for a pulse is $\sqrt{n_2/n_1}$ times that for a plane wave; the incident and transmitted pulses propagating in dielectric media with refractive indices $n_1$ and $n_2$, respectively. The analytical theory is complemented by numerical simulations using a quantum lattice algorithm for Maxwell equations. The algorithm, based on the Riemann-Silberstein-Weber representation of the electromagnetic fields and expressed in term of qubits, is an interleaved sequence of entangling operators at each lattice site and unitary streaming operators which transmit information from one site to an adjacent lattice site. Besides substantiating results from the theory for Gaussian pulses, numerical simulations show their validity for non-Gaussian pulses. Apart from their time-asymptotic forms, the simulations display an interplay between the incident, reflected, and transmitted pulses in the vicinity of the transition region between two dielectric media.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Interfacial toughness: dependence on surface roughness and test temperature

Interfacial toughness quantifies resistance to crack growth along an interface and in this investigation the toughness of an aluminum/epoxy interface was measured as a function of surface roughness and test temperature. The large strain response of the relatively ductile epoxy adhesive used in this study was also characterized. This epoxy adhesive exhibits intrinsic strain-softening after initial compressive yield and then deforms plastically at a roughly constant flow stress until it rapidly hardens at large compressive strains. Here, we find that interface toughness scales as the product of the temperature dependent epoxy yield strength and a length scale that characterizes surface roughness. The proposed scaling is based upon dimensional considerations of a model problem that assumes that the characteristic length scale of both the roughness and the crack-tip yield zone is small relative to the region dominated by the linear elastic asymptotic crack-tip stress field. Furthermore, the model assumes that interfacial failure occurs only after the epoxy begins to harden at large strains. The proposed relationship is validated by our interfacial toughness measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Auxiliary Space Preconditioning of Finite Element Equations Using a Nonconforming Interior Penalty Reformulation and Static Condensation

We modify the well-known interior penalty finite element discretization method so that it allows for element-by-element assembly. This is possible due to the introduction of additional unknowns associated with the interfaces between neighboring elements. The resulting bilinear form, and a Schur complement (reduced) version of it, are utilized in a number of auxiliary space preconditioners for the original conforming finite element discretization problem. Furthermore, these preconditioners are analyzed on the fine scale, and their performance is illustrated on model second order scalar elliptic problems discretized with high order elements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the equivalent Dancoff factor cell method performing slowing down calculations on the fly for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for pin-cell, unit-cell, and fuel assembly problems with various resonance self-shielding conditions based on very high temperature reactor, high temperature test reactor, and Empire benchmark cores, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also showed that the methodology worked well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Semiconductor Nanostructures by Scientific Design (Final Technical Report)

We developed and used quantum simulation techniques to predict structural, electronic, optical and thermal properties affecting the scientific design of semiconductor nanostructures. We focused on the study of surfaces and interfaces at the nanoscale, in particular embedding and solvation of semiconductor nanoparticles, and provided a microscopic description of nanostructured materials in realistic environments, directly comparable with experimental conditions. We addressed three major problems: (i) the design of realistic structural models of integrated nanostructures, e.g. quantum dots embedded in solid matrices and nanostructures immersed in fluids; (ii) the development of efficient and accurate calculations to describe the excited state properties of nanostructures, beyond standard Density Functional Theory, so as to understand and predict electronic properties involved in renewable energy applications, for example solar conversion devices. In particular we developed and used methods based on a many body perturbation theory. (iii) the development of calculations of heat transport properties of nanostructured materials, for thermoelectric applications, including predictive calculations of thermal and electrical conductivity and of Seebeck coefficients. Specifically, we developed and used methods based on the Boltzmann transport equation and molecular dynamics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

A Design and Fabrication Options Trade Study for Metallic Fuel without Internal Sodium Bonding

Nuclear fuels using alloys of uranium, or metallic fuels, have many beneficial properties. The classical metallic fuel design uses a loose fitting cylindrical “slug” of fuel placed inside stainless-steel cladding tubes where the gap is filled with sodium. This sodium bond is liquid at operating temperature and conducts heat from the slug to the cladding, especially in early life before fuel swells into contact with the cladding. Despite the benefits of sodium bonding, there is a desire to develop metallic fuel technologies without it chiefly to reduce chemical reaction hazards in spent fuel storage from sodium fast reactors operating on once-through fuel cycles. Elimination of the sodium bond may also help unlock potential benefits for fuel fabrication, reactor neutronics, and compatibility with other types of reactors. Creating a sodium-free metallic fuel revolves around the problem of manufacturing fuel slug geometries which are in close contact with the cladding at beginning of life to facilitate heat transport while alleviating fuel-cladding chemical interactions (FCCI) at this interface and providing enough free volume to accommodate fuel swelling. Accelerating development and qualification of this fuel system will require careful selection of design and manufacturing options. To this end, a design trade-off study was performed to evaluate candidate options. Several design and manufacturing options were assessed, weighted, scored, and ranked with respect to fabrication, normal reactor operation, off-normal scenarios, and back-end considerations. This effort was performed both for “baseline” needs, which represented a once-through fuel cycle at temperatures and burnups known to be viable for sodium-bonded metallic fuel, and for “enhanced” needs to represent opportunities for closed fuel cycles and/or more aggressive temperatures/burnups. The outcomes of this study prioritized a baseline technology using U-Zr alloy with additives to mitigate FCCI, produced in annular slug geometry by continuous casting, clad in austenitic stainless-steel alloy, and followed by a final step to swage the cladding down to close the gap. This study prioritized an enhanced fuel technology using U-Mo alloy, also produced by continuous casting into an annular geometry, followed by coating/plating with an FCCI barrier on the slug, again with a final step to swage the cladding diameter down using oxide dispersion strengthened steel. It was noted that development of the enhanced fuel technology would entail more risk, thus U-Zr alloy was put forth as a backup to U-Mo if challenges are encountered with FCCI barriers, and advanced ferritic/martensitic steels are put forth as a backup to oxide dispersion strengthened steels if swaging and welding are found unworkable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Rapid Optimization of Total Variation with Applications in Imaging, Additive Manufacturing, and Qualification

Total Variation optimization penalizes the gradient of a control variable or state. While this work focuses on image processing in particular, it has also found applications in inverse problems and topology optimization. In image processing, the goal is to maintain faithfulness to the original image while denoising and/or deblurring. Additionally, bilevel optimization over the spatially varying regularization weights can illuminate interfaces such as damage regions and other anomalies. We will address two fundamental challenges with TV-optimization: (i) the typical slow convergence of existing TV-optimization methods, and (ii) the selection of spatially varying TV parameters to promote interface detection. Additionally, we will apply such techniques to image data collected in additive manufacturing. In said context, stochasticity in build events induces flaws in the manufactured piece, compromising the integrity of said part. There is a critical need for in-situ monitoring to spot anomalies once they form, and in this setting we apply our total variation and hyperparameter solvers. We will develop a customized algorithm based on for extreme-scale TV-optimization that achieves super-linear or quadratic-convergence, a critical property for real-time, image-by-image analysis. A worst-case outcome is a preprocessing step that enhances image quality in-situ, specifically for out-of-focus and noisy images.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the on-the-fly slowing down method for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Among various on-the-fly slowing down methods, the equivalent Dancoff factor cell method was employed. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for the very high temperature reactor (VHTR), high temperature test reactor (HTTR), and Empire benchmark problems with various resonance self-shielding conditions, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also show that the methodology works well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Robust 3D multi-material hydrodynamics using discontinuous Galerkin methods

A high-order discontinuous Galerkin (DG) method is presented for nonequilibrium multi-material (m ≥ 2) flow with sharp interfaces. Material interfaces are reconstructed using the algebraic THINC approach, resulting in a sharp interface resolution. The system assumes stiff velocity relaxation and pressure nonequilibrium. The presented DG method uses Dubiner's orthogonal basis functions on tetrahedral elements. This results in a unique combination of sharp multimaterial interfaces and high-order accurate solutions in smooth single-material regions. A novel shock indicator based on the interface conservation condition is introduced to mark regions with discontinuities. Slope limiting techniques are applied only in these regions so that nonphysical oscillations are eliminated while maintaining high-order accuracy in smooth regions. A local projection is applied on the limited solution to ensure discrete closure law preservation. The effectiveness of this novel limiting strategy is demonstrated for complex three-dimensional multi-material problems, where robustness of the method is critical. The presented numerical problems demonstrate that more accurate and efficient multi-material solutions can be obtained by the DG method, as compared to second-order finite volume methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Near-zero-field magnetoresistance measurements: A simple method to track atomic-scale defects involved in metal-oxide-semiconductor device reliability

We demonstrate the ability of a relatively new analytical technique, near-zero-field magnetoresistance (NZFMR), to track atomic-scale phenomena involved in the high-field stressing damage of fully processed Si metal-oxide-semiconductor field-effect transistors. We show that the technique is sensitive to both the Pb0 and Pb1 dangling bond centers and that the presence of both centers can be inferred through NZFMR via hyperfine interactions with the central 29Si atoms of the dangling bonds. The NZFMR results also provide evidence for the redistribution of mobile hydrogen atoms at the Si/SiO2 interface and also a potential change in the average dipolar coupling constant between electrons in neighboring defects. This work shows that NZFMR offers significant analytical power for studying technologically relevant semiconductor device reliability problems and has advantages in experimental simplicity over comparable techniques.

Moxim, Stephen J. (ORCID:0000000309659904)↗
DOE OSTI2025

Shock tube simulations for the three-layer Richtmyer–Meshkov instability with single-mode and multimode perturbations

While the canonical two-component, single-mode Richtmyer–Meshkov instability (RMI) has been extensively studied, relatively less work has focused on the effects of an additional intermediate-density middle layer. This work investigates such three-material RMI configurations at two Atwood number scenarios using the ARES hydrodynamics code. After validation against previous experimental and computational studies, setups corresponding to recent three-layer shock tube experiments are simulated. Cases with both single-mode and multimode perturbations are studied to quantify mixing across the interface between the materials with highest and intermediate density. In particular, this work is able to comprehensibly examine differences between two- and three-dimensional setups for the single-mode and multimode problems. Observations from previous two-layer investigations still apply in the three-layer setup, but over the time horizons considered, there appears to be insufficient nonlinear mode coupling to create significant differences between two- and three-dimensional simulations following the first passage of a shock. Finally, additional reshock simulations have additional nonlinear growth that does result in expected differences between two- and three-dimensional cases in this three-layer setup, but significant differences do not manifest during the time horizon studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Seismic waves in medium with poroelastic/elastic interfaces: a two-dimensional P-SV finite-difference modelling

SUMMARY We present a new methodology of the finite-difference (FD) modelling of seismic wave propagation in a strongly heterogeneous medium composed of poroelastic (P) and (strictly) elastic (E) parts. The medium can include P/P, P/E and E/E material interfaces of arbitrary shapes. The poroelastic part can be with (i) zero resistive friction, (ii) non-zero constant resistive friction or (iii) JKD model of the frequency-dependent permeability and resistive friction. Our FD scheme is capable of subcell resolution: a material interface can have an arbitrary position in the spatial grid. The scheme keeps computational efficiency of the scheme for a smoothly and weakly heterogeneous medium (medium without material interfaces). Numerical tests against independent analytical, semi-analytical and spectral-element methods prove the efficiency and accuracy of our FD modelling. In numerical examples, we indicate effect of the P/E interfaces for the poroelastic medium with a constant resistive friction and medium with the JKD model of the frequency-dependent permeability and resistive friction. We address the 2-D P-SV problem. The approach can be readily extended to the 3-D problem.

58 GEOSCIENCES↗
DOE OSTI2020

PETSc DMNetwork: A Library for Scalable Network PDE-Based Multiphysics Simulations

We present DMNetwork, a high-level package included in the PETSc library for the simulation of multiphysics phenomena over large-scale networked systems. The library aims at applications that have networked structures such as those in electrical, gas, and water distribution systems. DMNetwork provides data and topology management, parallelization for multiphysics systems over a network, and hierarchical and composable solvers to exploit the problem structure. DMNetwork eases the simulation development cycle by providing the necessary infrastructure through simple abstractions to define and query the network components. This article presents the design of DMNetwork, illustrates its user interface, and demonstrates its ability to solve multiphysics systems, such as an electric circuit, a network of power grid and water subnetworks, and transient hydraulic systems over large networks with more than 2 billion variables on extreme-scale computers using up to 30,000 processors.

extreme-scale computing↗
DOE OSTI2026

A methodology for domain overlapping coupling of thermal-hydraulic systems

Multi-scale coupling has increasingly drawn attention as a promising approach for modeling thermal systems. Traditional system codes provide fast and robust predictions at the plant scale, while high-fidelity computational fluid dynamics (CFD)-based tools resolve localized flow and heat transfer phenomena with greater accuracy. By combining these complementary strengths, co-simulations enable multi-scale analysis that would otherwise be computationally prohibitive for a standalone CFD code. Here, this work introduces a robust and problem-agnostic domain overlapping (DO) coupling between the system thermal-hydraulic (STH) code System Analysis Module (SAM) and the coarse-mesh CFD code Pronghorn. Both applications belong to the Comprehensive Reactor Analysis Bundle (BlueCRAB) code suite, a code suite in active development at the Idaho National Laboratory (INL), tailored for multi-physics analysis of advanced reactors. Unlike previous approaches, BlueCRAB supports an agnostic interface between codes based on different fidelity, while its coupling formulation can address arbitrary flow geometries with multiple inlets and outlets in coupled components. The implemented method leads to consistent pressure drops, enthalpies, and scalar concentrations between coupled SAM and Pronghorn simulations. The methodology is demonstrated through two verification tests, which ensure the numerical consistency and conservation across the codes, and through one validation test against experimental data. The proposed problems explore different physical aspects inherent to thermal systems, with particular attention given to nuclear reactor analysis. These include buoyancy-driven flows, complex flow patterns, and setups with multiple inlets and outlets, representing challenges in advanced reactor applications.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Sudoku Online Testing Framework v.0.2

The Sudoku Online Testing Framework provides a configurable basis for testing user interactions to solve visualization-related problems with sudoku puzzles and games. It consists of a server, a client, and test code. The python server implements sudoku puzzle logic and board selection functions. The JavaScript client implements a graphical user interface (GUI) front-end to display the puzzles and facilitate interactions with users. Within the GUI, logical rules may be selected. Cells may be selected to “pivot” on to make a board for each possible value in the cell. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-6409 O

Leger, Michelle↗
DOE OSTI2022

JADE

JADE provides a simple, flexible interface to submit jobs to an HPC. JADE is an HPC workflow management system that enables researchers to run simulations efficiently. It provides a simple, flexible interface to define jobs, as well as dependencies between jobs, and then dispatch them to an HPC with maximized parallelization. It also provides detailed error reporting and resource utilization statistics to aid in debugging problems.

Thom, Daniel↗