SEARCH · Search NASA

Results for “Interface parameters”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Ephemeral antibubbles: Spatiotemporal evolution from direct numerical simulations

Antibubbles, which consist of a shell of a low-density fluid inside a high-density fluid, have several promising applications. We show, via extensive direct numerical simulations (DNSs), in both two and three dimensions, that the spatiotemporal evolution of antibubbles can be described naturally by the coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations for a binary fluid. Our DNSs capture elegantly the gravity-induced thinning and breakup of an antibubble via the time evolution of the Cahn-Hilliard scalar-order-parameter field $\phi$, which varies continuously across interfaces, so we do not have to enforce complicated boundary conditions at the moving antibubble interfaces. To ensure that our results are robust, we supplement our CHNS simulations with sharp-interface volume-of-fluid DNSs. We track the thickness of the antibubble and calculate the dependence of the lifetime of an antibubble on several parameters; we show that our DNS results agree with various experimental results; in particular, the velocity with which the arms of the antibubble retract after breakup scales as σ 1/2 , where σ is the surface tension.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid–State Batteries

All-solid-state batteries based on a Li metal anode represent a promising next-generation energy storage system, but are currently limited by low current density and short cycle life. Further research to improve the Li metal anode is impeded by the lack of understanding in its failure mechanisms at lithium–solid interfaces, in particular, the fundamental atomistic processes responsible for interface failure. Here, using large-scale molecular dynamics simulations, the first atomistic modeling study of lithium stripping and plating on a solid electrolyte is performed by explicitly considering key fundamental atomistic processes and interface atomistic structures. In the simulations, the interface failure initiated with the formation of nano-sized pores, and how interface structures, lithium diffusion, adhesion energy, and applied pressure affect interface failure during Li cycling are observed. By systematically varying the parameters of solid-state lithium cells in the simulations, the parameter space of applied pressures and interfacial adhesion energies that inhibit interface failure during cycling are mapped to guide selection of solid-state cells. Furthermore, this study establishes the atomistic modeling for Li stripping and plating, and predicts optimal solid interfaces and new strategies for the future research and development of solid-state Li-metal batteries.

25 ENERGY STORAGE↗

DOE OSTI2026

Effects of interstitial oxygen on ω transformations and twin formation in bcc NbTaTiHf multi-principal element alloy from first-principles

Transformation- and twinning-induced plasticity (TRIP and TWIP) have been reported to contribute to the low-temperature deformation of some body-centered cubic (bcc) multi-principal element alloys (MPEAs) containing large fractions of group IV transition metals. The influence of interstitial solutes on the mechanisms underlying these forms of plasticity, however, remains unclear. Using first-principles calculations, we study the effects of interstitial O atoms on the relative stability of bcc and ω phases and on unstable and twin boundary stacking fault energy profiles in a representative bcc MPEA with high group-IV elemental fraction: NbTaTiHf. We find that O additions generally promote the relaxation of ω configurations back to their parent bcc structure, therefore inhibiting ω transformation. Calculations of the Rice parameter for bulk bcc and phases, as well as bcc-ω interfaces, further show that ω formation is a potent embrittlement factor, an effect that is enhanced by O additions, suggesting that the formation of bcc-ω interfaces is energetically preferred over the formation of the bulk ω phase. By contrast, the Rice parameter for twin boundaries indicates that these interfaces do not embrittle the material, even with O atoms at twin boundaries, providing a more favorable pathway for plastic deformation compared to ω transformation.

Density functional theory↗

DOE OSTI2025

Phase transformation kinetics model for metals

We develop a new model for phase transformation kinetics in metals by generalizing the Levitas–Preston (LP) phase field model of martensite phase transformations (see Levitas and Preston (2002a,b) and Levitas et al. (2003)) to arbitrary pressure. Furthermore, we account for and track: the interface speed of the pressure-driven phase transformation, properties of critical nuclei, as well as nucleation at grain sites and on dislocations and homogeneous nucleation. The volume fraction evolution of each phase is described by employing KJMA (Kolmogorov, 1937; Johnson and Mehl, 1939; Avrami, 1939, 1940, 1941) kinetic theory. We then test our new model for iron under ramp loading conditions and compare our predictions for the α → ϵ iron phase transition to experimental data of Smith et al. (2013). In conclusion, more than one combination of material and model parameters (such as dislocation density and interface speed) led to good agreement of our simulations to the experimental data, thus highlighting the importance of having accurate microstructure data for the sample under consideration.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Process design tools and techno-economic analysis for capacitive deionization

Capacitive deionization (CDI) devices use cyclical electrosorption on porous electrode surfaces to achieve water desalination. Process modeling and design of CDI systems requires accurate treatment of the coupling among input electrical forcing, input flow rates, and system responses including salt removal dynamics, water recovery, energy storage, and dissipation. Techno-economic analyses of CDI further require a method to calculate and compare between a produced commodity (e.g. desalted water) versus capital and operational costs of the system. In this work, we demonstrate a new modeling and analysis tool for CDI developed as an installable Matlab program that allows direct numerical simulation of CDI dynamics and calculation of key performance and cost parameters. The program is provided for free and is used to run open-source Simulink models. The Simulink environment sends information to the program and allows for a drag and drop design space where users can connect CDI cells to relevant periphery blocks such as grid energy, battery, solar panel, waste disposal, and maintenance/labor cost streams. The program allows for simulation of arbitrary current forcing and arbitrary flow rate forcing of one or more CDI cells. We employ validated well-mixed reactor formulations together with a non-linear circuit model formulation that can accommodate a variety of electric double layer sub-models (e.g. for charge efficiency). The program includes a graphical user interface (GUI) to specify CDI plant parameters, specify operating conditions, run individual tests or parameter batch-mode simulations, and plot relevant results. The techno-economic models convert among dimensional streams of species (e.g. feed, desalted water, and brine), energy, and cost and enable a variety of economic estimates including levelized water costs.

42 ENGINEERING↗

DOE OSTI2021

The impact of interfacial Si contamination on GaN-on-GaN regrowth for high power vertical devices

The development of gallium nitride (GaN) power devices requires a reliable selective-area doping process, which is difficult to achieve because of ongoing challenges associated with the required etch-then-regrow process. The presence of silicon (Si) impurities of unclear physical origin at the GaN regrowth interface has proven to be a major bottleneck. Furthermore, this paper investigates the origin of Si contamination at the epitaxial GaN-on-GaN interface and demonstrates an approach that markedly reduces its impact on device performance. An optimized dry-etching approach combined with UV-ozone and chemical etching is shown to greatly reduce the Si concentration levels at the regrowth interface, and a significant improvement in a reverse leakage current in vertical GaN-based p–n diodes is achieved.

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 OSTI2022

Correlation between Interface Microstructure and Bond Strength of Al6061/Al6061 HIP-Bonded Plates for Fuel Cladding Application

The effects of hot isostatic pressing (HIP) processing parameters on microstructure and bond strength of Al6061/Al6061 plate interfaces were systemically investigated at the micro- and nanoscale. The HIP bonding of the two aluminum plates was performed at four temperatures: 350°C, 400°C, 450°C, and 560°C. The results reveal the formation of micron scaled Mg 2 Si precipitate and uniform nano scaled Mg 2 Al 2 O 5 oxide at the interface. The formation of Mg 2 Al 2 O 5 is closely associated with the fast bulk diffusion of Mg from the Al matrix to the amorphous Al 2 O 3 /Al interface and subsequent reaction between Mg and Al 2 O 3 . Finally, the highest and lowest bond strengths were observed in samples HIP bonded at 450°C and 350°C, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Optimizing Geant4 Hadronic Models

Geant4, the leading detector simulation toolkit used in high energy physics, employs a set of physics models to simulate interactions of particles with matter across a wide range of energies. These models, especially the hadronic ones, rely largely on directly measured cross-sections and inclusive characteristics, and use physically motivated parameters. However, they generally aim to cover a broad range of possible simulation tasks and may not always be optimized for a particular process or a given material. The Geant4 collaboration recently made many parameters of the models accessible via a configuration interface. This opens a possibility to fit simulated distributions to the thin target experimental datasets and extract optimal values of the model parameters and the associated uncertainties. Such efforts are currently undertaken by the Geant4 collaboration with the goal of offering alternative sets of model parameters, also known as "tunes", for certain applications. The effort should subsequently lead to more accurate estimates of the systematic errors in physics measurements given the detector simulation role in performing the physics measurements. Results of the study are presented to illustrate how Geant4 model parameters can be optimized through applying fitting techniques, to improve the agreement between the Geant4 and the experimental data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Electrolyte Engineering Stabilizes Photoanodes Decorated with Molecular Catalysts

Molecular catalysts are promising oxygen evolution promoters in conjunction with photoanodes for solar water splitting. Maintaining the stability of both photoabsorber and cocatalyst is still a prime challenge, with many efforts tackling this issue through sophisticated material designs. Such approaches often mask the importance of the electrode-electrolyte interface and overlook easily tunable system parameters, such as the electrolyte environment, to improve efficiency. We provide a systematic study on the activity-stability relationship of a prominent Fe 2 O 3 photoanode modified with Ir molecular catalysts using in situ mass spectroscopy. After gaining detailed insights into the dissolution behavior of the Ir cocatalyst, a comprehensive pH study is conducted to probe the impact of the electrolyte on the performance. An inverse trend in Fe and Ir stability is found, with the best activity-stability synergy obtained at pH 9.7. The results bring awareness to the overall photostability and electrolyte engineering when advancing catalysts for solar water splitting.

14 SOLAR ENERGY↗

DOE OSTI2021

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and nanoporous materials, and (3) simple functional form which facilitates incorporation into a variety of simulation codes. Here, we review applications of Clayff to model bulk phases and interfaces not included in the original parameter set and recent modifications for modeling surface terminations such as hydroxylated nanoparticle edges. Overall, we conclude with a discussion of expectations for future developments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ultrafast terahertz emission from emerging symmetry-broken materials

Abstract Nonlinear optical spectroscopies are powerful tools for investigating both static material properties and light-induced dynamics. Terahertz (THz) emission spectroscopy has emerged in the past several decades as a versatile method for directly tracking the ultrafast evolution of physical properties, quasiparticle distributions, and order parameters within bulk materials and nanoscale interfaces. Ultrafast optically-induced THz radiation is often analyzed mechanistically in terms of relative contributions from nonlinear polarization, magnetization, and various transient free charge currents. While this offers material-specific insights, more fundamental symmetry considerations enable the generalization of measured nonlinear tensors to much broader classes of systems. We thus frame the present discussion in terms of underlying broken symmetries, which enable THz emission by defining a system directionality in space and/or time, as well as more detailed point group symmetries that determine the nonlinear response tensors. Within this framework, we survey a selection of recent studies that utilize THz emission spectroscopy to uncover basic properties and complex behaviors of emerging materials, including strongly correlated, magnetic, multiferroic, and topological systems. We then turn to low-dimensional systems to explore the role of designer nanoscale structuring and corresponding symmetries that enable or enhance THz emission. This serves as a promising route for probing nanoscale physics and ultrafast light-matter interactions, as well as facilitating advances in integrated THz systems. Furthermore, the interplay between intrinsic and extrinsic material symmetries, in addition to hybrid structuring, may stimulate the discovery of exotic properties and phenomena beyond existing material paradigms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Analytical modeling and simulation of electrical contact resistance for elastic rough electrode surface contact including frictional temperature rise

An improved electrical contact resistance (ECR) model for elastic rough electrode contact is proposed, incorporating the effects of asperity interactions and temperature rise by frictional and joule heating. The analytical simulation results show that the ECR decreases steeply at the beginning of the contact between Al and Cu. However, it becomes stabilized after reaching a specific contact force. It is also found that the longer elapsed sliding contact time, the higher ECR due to the increase in electrical resistivity of electrode materials by the frictional temperature rise at the interface. The effects of surface roughness parameters on ECR are studied through the 3 2 full-factorial design-of-experiment analysis. Based on the two representative roughness parameters, i.e., root-mean-square (rms) roughness and asperity radius, their individual and coupled effects on the saturated ECR are examined. The saturated ECR increases with the rms roughness for a rough machined surface condition, but it is hardly affected by the asperity radius. On the other hand, the saturated ECR increases with both the rms roughness and the asperity radius under a smooth thin film surface condition.

42 ENGINEERING↗

DOE OSTI2022

Impact of power flow on Z-pinch loads

Magnetically insulated transmission lines (MITLs) are used to deliver tens of MA to a Z-pinch load. The MITLs suffer current losses due to contaminant plasma located in the anode–cathode gap which is swept toward the load along the power flow. The swept up contaminant plasma can deposit mass and energy onto the load resulting in deformations or the seeding of macroscopic instabilities. This paper discusses 2D fully kinetic simulations of the contaminant plasma evolution which predict the current losses and the flux of mass and energy onto the load. Furthermore, the effects of a dynamic, i.e., imploding, load are shown to increase both the current loss and the mass and energy flux. The MITL used is a conical, radially converging design which is a feature common to MA-scale Z-pinch accelerators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Plasma–liquid interactions in the presence of organic matter—A perspective

As investigations in the biomedical applications of plasma advance, a demand for describing safe and efficacious delivery of plasma is emerging. It is quite clear that not all plasmas are “equal” for all applications. This Perspective discusses limitations of the existing parameters used to define plasma in context of the need for the “right plasma” at the “right dose” for each “disease system.” The validity of results extrapolated from in vitro studies to preclinical and clinical applications is discussed. We make a case for studying the whole system as a single unit, in situ. Furthermore, we argue that while plasma-generated chemical species are the proposed key effectors in biological systems, the contribution of physical effectors (electric fields, surface charging, dielectric properties of target, changes in gap electric fields, etc.) must not be ignored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Guideline 36 Savings Calculator v0.1

This software package contains a simple calculator that can be used to estimate savings from implementing a retrofit of HVAC controls to ASHRAE Guideline 36 in a multi-zone office building. Implemented in Excel, the calculator has a user-interface front-end to configure parameters of the case study, such as location, building size, and existing control strategies, and a back-end containing results from a large number of pre-run annual energy simulations. The software package also contains the simulation models and associated pre- and post-processing scripts to generate these results.

Blum, David↗

DOE OSTI2021

DAKOTA (Design Analysis Kit for Optimization and Terascale) v.6.14

Sandia's Dakota software supports science and engineering transformation through advanced exploration of simulations. Specifically, Dakota manages and analyzes ensembles of simulations to provide broader and deeper perspective for analysts and decision makers. This enables them to: (1) enhance understanding of risk, (2) improve products, and (3) assess simulation credibility. In its simplest mode, Dakota can automate typical parameter variation studies through a generic interface to a computational model. Dakota also delivers advanced parametric analysis techniques enabling design exploration, optimization, model calibration, risk analysis, and quantification of margins and uncertainty with such models. It directly supports verification and validation activities. The algorithms implemented in Dakota aim to address challenges in performing these analyses with complex science and engineering models from desktop to high performance computers. 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 SAND2021-10468 O

Adams, BrianM.↗

DOE OSTI2021

DAKOTA (Design Analysis Kit for Optimization and Terascale) v.6.16

Adams, BrianM.↗