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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The Shifted Interface Method: A flexible approach to embedded interface computations

We propose a new embedded finite element method to simulate partial differential equations over domains with internal interfaces. Our approach belongs to the family of surrogate/approximate interface methods and relies on the idea of shifting the location and value of jump interface conditions. This choice has the goal of preserving optimal convergence rates while avoiding small cut cells and related problematic issues, typical of traditional embedded methods. The proposed approach is accurate, robust, efficient, and simple to implement. We apply this concept to internal interface computations in the context of the mixed Poisson problem, also known as the Darcy flow problem. An extensive set of numerical tests is provided to demonstrate the performance of the proposed approach.

42 ENGINEERING↗
DOE OSTI2023

A high order Cartesian grid, finite volume method for elliptic interface problems

We present a higher-order finite volume method for solving elliptic PDEs with jump conditions on interfaces embedded in a 2D Cartesian grid. Second, fourth, and sixth order accuracy is demonstrated on a variety of tests including problems with high-contrast and spatially varying coefficients, large discontinuities in the source term, and complex interface geometries. We include a generalized truncation error analysis based on cell-centered Taylor series expansions, which then define stencils in terms of local discrete solution data and geometric information. In the process, we develop a simple method based on Green's theorem for computing exact geometric moments directly from an implicit function definition of the embedded interface. This approach produces stencils with a simple bilinear representation, where spatially-varying coefficients and jump conditions can be easily included and finite volume conservation can be enforced.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Embedding Reverse Electron Transfer Between Stably Bare Cu Nanoparticles and Cation‐Vacancy CuWO 4

Cu nanoparticles (NPs) have attracted widespread attention in electronics, energy, and catalysis. However, conventionally synthesized Cu NPs face some challenges such as surface passivation and agglomeration in applications, which impairs their functionalities in the physicochemical properties. Here, the issues above by engineering an embedded interface of stably bare Cu NPs on the cation-vacancy CuWO 4 support is addressed, which induces the strong metal-support interactions and reverse electron transfer. Various atomic-scale analyses directly demonstrate the unique electronic structure of the embedded Cu NPs with negative charge and anion oxygen protective layer, which mitigates the typical degradation pathways such as oxidation in ambient air, high-temperature agglomeration, and CO poisoning adsorption. Kinetics and in situ spectroscopic studies unveil that the embedded electron-enriched Cu NPs follow the typical Eley-Rideal mechanism in CO oxidation, contrasting the Langmuir-Hinshelwood mechanism on the traditional Cu NPs. This mechanistic shift is driven by the Coulombic repulsion in anion oxygen layer, enabling its direct reaction with gaseous CO to form the easily desorbed monodentate carbonate.

Cu nanoparticles↗
DOE OSTI2020

A transmission electron microscopy study of dislocation propagation and filtering in highly mismatched GaSb/GaAs heteroepitaxy

Monolithic integration of lattice-mismatched semiconductor materials opens up access to a wide range of bandgaps and new device functionalities. However, it is inevitably accompanied by defect formation. A thorough analysis of how these defects propagate and interact with interfaces is critical to understanding their effects on device parameters. In this study, we present a comprehensive study of dislocation networks in the GaSb/GaAs heteroepitaxial system using transmission electron microscopy (TEM). Specifically, the sample analyzed is a GaSb film grown on GaAs using dislocation–reduction strategies such as interfacial misfit array formation and introduction of a dislocation filtering layer. Using various TEM techniques, it is shown that such an analysis can reveal important information on the dislocation behavior including filtering mechanism, types of dislocation reactions, and other interactions with interfaces. A novel method that enables plan-view imaging of deeply embedded interfaces using TEM and a demonstration of independent imaging of different dislocation types are also presented. While clearly effective in characterizing dislocation behavior in GaSb/GaAs, we believe that the methods outlined in this article can be extended to study other heteroepitaxial material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Smoothed boundary method for simulating incompressible flow in complex geometries

Simulating flow through porous media with explicit considerations of complex microstructures is very challenging using conventional sharp-interface methods because of the difficulties in generating meshes conformal to complex geometries. In this work, a diffuse interface embedded boundary method known as the Smoothed Boundary Method (SBM) is utilized to facilitate simulations of fluid dynamics involving complex geometries. In diffuse-interface methods, the geometry is described by a domain parameter. The SBM allows the straightforward reformulation of the time-dependent Navier-Stokes equations in terms of this domain parameter, using only algebraic identities. Thus, enforcing the appropriate boundary conditions at the irregular embedded boundary is greatly simplified. Adaptive mesh refinement is used to increase the accuracy of the diffuse interface method by allowing thinner interfacial thickness to be used in the domain parameter. Here, the SBM-formulated Navier-Stokes equations are solved with the Finite Difference Method on refined mesh systems. Sharp-interface Finite Element Method simulations using the commercial software COMSOL on body-conforming meshes are also provided for comparison. Favorable agreement between the two methods is observed. Since it is no longer necessary for the mesh to conform to the complex geometry, the grid system for the SBM simulations can be generated rapidly and without additional manual interventions, making the entire simulation process more expedient.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Interaction of a normally-incident plane wave with a nonlinear poroelastic fracture

While it has been recognized that a large amplitude incident wave upon a dry fracture can exhibit nonlinear seismic wave scattering due to its stress-dependent mechanical compliance, the impact of pore fluid in the fracture and a fluid-filled poroelastic background medium—features common for fractures in the Earth—are not well understood. As a first step toward an understanding of the nonlinear poroelastic response of elastic waves in fractured media, analytical approximate formulas are used for the amplitude and phase of a normally incident plane wave using a perturbation method, assuming a fluid-filled, highly compliant nonlinear interface embedded in a linear poroelastic solid. The stress-closure behavior of the fracture is modeled by nonlinear, poroelastic displacement-discontinuity boundary conditions (a linear–slip interface). The theory predicts that the static (“Direct current,” or DC) and higher-order-harmonic waves produced by the nonlinear scattering can be greatly reduced by the presence of fluid in the fracture. This, however, depends upon a number of parameters, including fracture compliance, fluid properties (compressibility and viscosity), and the permeability of the background medium, as well as environmental parameters such as the initial fluid pressure and stress acting on the fracture. The static effect produces low-frequency fluid pressure pulses when a finite-duration wave is incident upon the fracture—behavior unique to fluid-filled fractures within a poroelastic medium.

58 GEOSCIENCES↗
DOE OSTI2021

On the Origin of Sinter‐Resistance and Catalyst Accessibility in Raspberry‐Colloid‐Templated Catalyst Design

Abstract Nanoparticle (NP) sintering is a major cause of the deactivation of supported catalysts. Raspberry‐colloid‐templated (RCT) catalysts are an emerging class of materials that show an unprecedented level of sinter‐resistance and exhibit high catalytic activity. Here a comprehensive study of the origin of NP stability and accessibility in RCT catalysts using theoretical modeling, 3D electron microscopy, and epitaxial overgrowth is reported. The approach is showcased for silica‐based RCT catalysts containing dilute Pd‐in‐Au NPs previously used in hydrogenation and oxidation catalysis. Modeling of the contact line of the silica precursor infiltrating into the assembled raspberry colloids suggests that a large part of the particles must be embedded into silica, which is confirmed by quantitative visualization of >200 individual NPs by dual‐axis electron tomography. The RCT catalysts have a unique structure in which all NPs reside at the pore wall but have >50% of their surface embedded in the matrix, giving rise to the strongly enhanced thermal and mechanical stability. Importantly, epitaxial overgrowth of Ag on the supported NPs reveals that not only the NP surface exposed to the pore but the embedded interface as well remained chemically accessible. This mechanistic understanding provides valuable guidance in the design of stable catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Coexistence of vitreous and crystalline phases of H 2 O at ambient temperature

Formation of vitreous ice during rapid compression of water at room temperature is important for biology and the study of biological systems. Here, we show that Raman spectra of rapidly compressed water at greater than 1 GPa at room temperature exhibits the signature of high-density amorphous ice, whereas the X-ray diffraction (XRD) pattern is dominated by crystalline ice VI. To resolve this apparent contradiction, we used molecular dynamics simulations to calculate full vibrational spectra and diffraction patterns of mixtures of vitreous ice and ice VI, including embedded interfaces between the two phases. We show quantitatively that Raman spectra, which probe the local polarizability with respect to atomic displacements, are dominated by the vitreous phase, whereas a small amount of the crystalline component is readily apparent by XRD. The results of our combined experimental and theoretical studies have implications for detecting vitreous phases of water, survival of biological systems under extreme conditions, and biological imaging. The results provide additional insight into the stable and metastable phases of H 2 O as a function of pressure and temperature, as well as of other materials undergoing pressure-induced amorphization and other metastable transitions.

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

From ICF to laboratory astrophysics: ablative and classical Rayleigh-Taylor Instability experiments in turbulent-like regimes

Rayleigh–Taylor instability (RTI) occurs whenever fluids of different densities are accelerated against the density gradient, as is the case for the target ablator in ICF implosions. The advent of megajoule class lasers, like the National Ignition Facility (NIF) or Laser Mégajoule, offers novel opportunities to study turbulent mixing flows in high energy density plasmas for fundamental hydrodynamics or laboratory astrophysics experiments. Here, we review different RTI experiments, performed either at the ablation front or at a classical embedded interface. A two-dimensional bubble-merger, bubble-competition regime was evidenced for the first time at the ablation front in indirect-drive on the NIF thanks to an unprecedented long x-ray drive. Similarly, a novel large-area, planar platform enables the capabilities to perform long duration direct drive hydrodynamics experiments on NIF. Starting from imprinted seeds, a three-dimensional bubble-merger regime was also observed in direct-drive, as larger bubbles overtook and merged with smaller bubbles. In the astrophysical context, RTI also plays a role in supernova (SN) explosions, either of Type Ia or II. We report on experiments performed on the LULI2000 facility studying RTI in scaled laboratory conditions relevant for the physics of young SN remnants. Finally, using a light CH foam as a deceleration medium, we measured, for the first time, the RTI mixing zone by PW transverse radiography.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

PowerAnalytics.jl: User-Centric Power Systems Analysis in Julia

The National Laboratory of the Rockies recently released version 1 of PowerAnalytics.jl, an analysis module for the outputs of its popular open-source electrical power systems modeling platform Sienna. It features an extensible framework - based on the flexible selecting of components, the execution of arbitrary metrics on them, and a familiar DataFrames-based output interface with embedded metadata - to process results in the Sienna style while keeping the interface as simple as possible for non-Julia experts. Here, I describe the package and where it fits into the Sienna ecosystem, how I harnessed user-centered design and Julia features to achieve beginner friendliness without sacrificing performance and expressibility, and what lessons might be drawn from the package's design and implementation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Residential (Secondary-Use) Energy Storage System with Modular Software and Hardware Power Electronic Interfaces

Secondary-use energy storage systems (ESS) are a potential low-cost energy storage system for the electric grid. These systems propose a low-cost solution to the challenge, what to do with electric vehicle batteries once EV end-of-life has been reached. However, the development of an ESS is complex by nature. Typically, the bidirectional power electronics conversion (PEC) system has hardware which includes power stages, auxiliary circuits, protection circuits, and the control interfaces all embedded and integrated as a system. This leads to interoperability challenges and vendor dependencies that increase balance of system costs. This paper proposes a modular approach of software and hardware interfaces to reduce the costs of an ESS.

Starke, Michael↗
DOE OSTI2021

Engineering the Si Anode Interface via Particle Surface Modification: Embedded Organic Carbonates Lead to Enhanced Performance

Si nanoparticles (SiNPs) are recognized as a promising anode material for next-generation high-energy lithium-ion batteries. However, due to the more stringent requirements resulting from severe volume change, the solid-electrolyte interphase (SEI) on SiNPs plays a critical role in determining their cycling performance. Engineering the interface for higher stability has become an effective yet challenging approach to accommodate the deterioration of the silicon anode from the repeated lithiation/delithiation process. Herein, we report a novel approach of engineering a covalently bonded organic monolayer of ethylene carbonates onto the surface of the SiNPs that can help form a sturdy SEI. Finally, this molecule-level surface modification provides an effective approach to enable high-energy lithium-ion batteries with Si anodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Soliton motion in skyrmion chains: Stabilization and guidance by nanoengineered pinning

Using a particle-based model we examine the depinning motion of solitons in skyrmion chains in quasi-one-dimensional (1D) and two-dimensional (2D) systems containing embedded 1D interfaces. Here, the solitons take the form of a particle or hole in a commensurate chain of skyrmions. Under an applied drive, just above a critical depinning threshold, the soliton moves with a skyrmion Hall angle of zero. For higher drives, the entire chain depins, and in a 2D system we observe that both the solitons and chain move at zero skyrmion Hall angle and then transition to a finite skyrmion Hall angle as the drive increases. In a 2D system with a 1D interface that is at an angle to the driving direction, there can be a reversal of the sign of the skyrmion Hall angle from positive to negative. Our results suggest that solitons in skyrmion systems could be used as information carriers in racetrack geometries that would avoid the drawbacks of finite skyrmion Hall angles. The soliton states become mobile at significantly lower drives than the depinning transition of the skyrmion chains themselves.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Demonstration of Scale-Invariant Rayleigh-Taylor Instability Growth in Laser-Driven Cylindrical Implosion Experiments

Rayleigh-Taylor instability growth is shown to be hydrodynamically scale-invariant in convergent cylindrical implosions for targets that varied in radial dimension and implosion timescale by a factor of three. The targets were driven directly by laser irradiation providing a short impulse, and instability growth at an embedded aluminum interface occurs as it converges radially inward by a factor of2.25 and decelerates on a central foam core. Late-time growth factors of 14 are observed for a single-modem= 20 azimuthal perturbation at both scales, despite the differences in laser drive conditions between the experimental facilities, consistent with predictions from radiation-hydrodynamics simulations. This platform enables detailed investigations into the limits of hydrodynamic scaling in high-energy-density systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Design of digital acquisition for beam current monitor

As a part of the Proton Improvement Plan – II (PIP-II) at Fermilab, instrumentation systems are being modernized to take advantage of the higher speeds and ease of use offered by standardized embedded systems like MicroTCA. A rear-transition module (RTM) is being designed to interface with said embedded systems. In each of the four identical channels on the RTM, the differential signal from an alternating-current current transformer (ACCT) transimpedance amplifier will again be amplified by a differential operation-amplifier, then filtered by a low-pass topology. The conditioned signal is then digitized at a maximum of 10MS/s by an analog to digital converter (ADC) integrated circuit. After digitization, the ADC passes the data to an off the shelf AdvancedMC (AMC) Xilinx FPGA module using low voltage differential signals. This paper will describe the simulation of analog circuitry for signal conditioning, simulation of digital signal integrity based on physical design as well as verification of design characteristics critical to signal integrity. This work aims to create a methodology that can be applied to future RTMs requiring application of high-speed digital design principles.

White, R.Turner [Fermilab]↗
DOE OSTI2025

Design of Digital Acquisition for Beam Current Monitor

As a part of the Proton Improvement Plan II (PIP-II) at Fermilab, instrumentation systems are being modernized to take advantage of the higher speeds and ease of use offered by standardized embedded systems like MicroTCA. A rear-transition module (RTM) is being designed to interface with said embedded systems. In each of the four identical channels on the RTM, the differential signal from an alternating-current current transformer (ACCT) transimpedance amplifier will again be amplified by a differential operation-amplifier, then filtered by a low-pass topology. The conditioned signal is then digitized at a maximum of 10MS/s by an analog to digital converter (ADC) integrated circuit. After digitization, the ADC passes the data to an off the shelf AdvancedMC (AMC) Xilinx FPGA module using low voltage differential signals. This paper will describe the simulation of analog circuitry for signal conditioning, simulation of digital signal integrity based on physical design as well as verification of design characteristics critical to signal integrity. This work aims to create a methodology that can be applied to future RTMs requiring application of high-speed digital design principles.

White, Turner [Fermilab] (ORCID:0009000348159256)↗