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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

HarDWR - Water Management Area (WMA) Shapefiles

A dataset within the Harmonized Database of Western U.S. Water Rights (HarDWR). For a detailed description of the database, please see the meta-record v2.0. Changelog v2.0 - No changes v1.0 - Initial public release Description Borders of all Water Management Areas (WMAs) across the 11 western-most states of the coterminous United States are available filtered through a single source. The legal name for this set of boundaries varies state-by-state. The data is provided as two compressed shapefiles. One, stateWMAs, contains data for all 11 states. For 10 of those states, Arizona being the exception, the polygons represent the legal management boundaries used by those states to manage their surface and groundwater resources respectively. WMAs refer to the set of boundaries a particular state uses to manage its water resources. Each set of boundaries was collected from the states individually, and then merged into one spatial layer. The merging process included renaming some columns to enable merging with all other source layers, as well as removing columns deemed not required for followup analysis. The retained columns for each boundary are: basinNum - the state provided unique numerical ID; basinName - the state provided English name of the area, where applicable; state - the state name; and uniID - a unique identifier we created by concatenating the state name, and underscore, and the state numerical ID. Arizona is unique within this collection of states in that surface and groundwater resources are managed using two separate sets of boundaries. During our followup analysis (Grogan et al., in review) we decided to focus on one set of boundaries, those for surface water. This is due to the recommendation of our hydrologists that the surface water boundary set is a more realist representation of how water moves across the landscape, as a few of the groundwater boundaries are based on political and/or economic considerations. Therefore, the Arizona surface WMAs are included within stateWMAs. The Arizona groundwater WMAs are provided as a separate file, azGroundWMAs, as a companion to the first file for completeness and general reference. WMA spatial boundary data sources by state: Arizona: Arizona Surface Water Watersheds; Collected February, 2020; https://gisdata2016-11-18t150447874z-azwater.opendata.arcgis.com/datasets/surface-watershed/explore?location=34.158174%2C-111.970823%2C7.50 Arizona: Arizona Ground Water Basins; Collected February, 2020; https://gisdata2016-11-18t150447874z-azwater.opendata.arcgis.com/datasets/groundwater-basin-2/explore?location=34.158174%2C-111.970823%2C7.50 California: California CalWater 2.2.1; Collected February, 2020; https://www.mlml.calstate.edu/mpsl-mlml/data-center/data-entry-tools/data-tools/gis-shapefile-layers/ Colorado: Colorado Water District Boundaries; Collected February, 2020; https://www.colorado.gov/pacific/cdss/gis-data-category Idaho: Idaho Department of Water Resources (IDWR) Administrative Basins; Collected November, 2015; https://data-idwr.opendata.arcgis.com/datasets/fb0df7d688a04074bad92ca8ef74cc26_4/explore?location=45.018686%2C-113.862284%2C6.93 Montana: Collected June, 2019; Directly contacted Montana Department of Natural Resources and Conservation (DNRC) Office of Information Technology (OIT) Nevada: Nevada State Engineer Admin Basin Boundaries; Collected April, 2020 https://ndwr.maps.arcgis.com/apps/mapviewer/index.html?layers=1364d0c3a0284fa1bcd90f952b2b9f1c New Mexico: New Mexico Office of the State Engineer (OSE) Declared Groundwater Basins; Collected April, 2020 https://geospatialdata-ose.opendata.arcgis.com/datasets/ose-declared-groundwater-basins/explore?location=34.179783%2C-105.996542%2C7.51 Oregon: Oregon Water Resources Department (OWRD) Administrative Basins; Collected February, 2020; https://www.oregon.gov/OWRD/access_Data/Pages/Data.aspx Utah: Utah Adjudication Books; Collected April, 2020; https://opendata.gis.utah.gov/datasets/utahDNR::utah-adjudication-books/explore?location=39.497165%2C-111.587782%2C-1.00 Washington: Washington Water Resource Inventory Areas (WRIA); Collected June, 2017; https://ecology.wa.gov/Research-Data/Data-resources/Geographic-Information-Systems-GIS/Data Wyoming: Wyoming State Engineer's Office Board of Control Water Districts; Collected June, 2019; Directly contacted Wyoming State Engineer's Office

Economics↗
DOE OSTI2020

Effects of Extended Aqueous Processing on Structure, Chemistry, and Performance of Polycrystalline LiNi x Mn y Co z O 2 Cathode Powders

The prospect of aqueous processing of LiNi x Mn y Co z O 2 (NMC) cathodes has significant appeal to battery manufacturers for the reduction in materials cost, toxicological risk, and environmental impact compared to conventional N -methyl-2-pyrrolidone (NMP)-based processing. However, the effects of aqueous processing of NMC powders at industrial timescales are not well studied, with prior studies mostly focusing on relatively brief water washing processes. Here, we investigate the bulk and surface impacts of extended aqueous processing of polycrystalline NMC powders with different compositions. We demonstrate that at timescales of several hours, polycrystalline NMC is susceptible to intergranular fracture, with the severity of fracture scaling with the NMC nickel content. While bulk crystallinity and composition are unchanged, surface sensitive techniques such as X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) indicate that the exposure of water leads to a level of delithiation, nickel reduction, and reconstruction from the layered to rock-salt structure at the surface of individual grains. Dynamic single NMC microparticle compression testing suggests that the resulting mechanical stresses weaken the integrity of the polycrystalline particle and increases susceptibility of intergranular fracture. The initially degraded surfaces along with the increased surface area lead to faster capacity fade and impedance growth during electrochemical cycling. From this work, it is demonstrated that NMC powders require surface or grain boundary modifications to make industrial-scale aqueous cathode processing viable, especially for next-generation nickel-rich NMC chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Scaling kinetic Monte-Carlo simulations of grain growth with combined convolutional and graph neural networks

Graph neural networks (GNN) have emerged as a promising machine learning method for microstructure simulations such as grain growth. However, accurate modeling of realistic grain boundary networks requires large simulation cells, which GNN has difficulty scaling up to. To alleviate the computational costs and memory footprint of GNN, we suggest a hybrid architecture combining a convolutional neural network (CNN) based bijective autoencoder to compress the spatial dimensions, and a GNN that evolves the microstructure in the latent space of reduced spatial sizes. Our results demonstrate that the new design significantly reduces computational costs with using fewer message passing layer (from 12 down to 3) compared with GNN alone. The reduction in computational cost becomes more pronounced as the spatial size increases, indicating strong computational scalability. For the largest mesh evaluated (160 3 ), our method reduces memory usage and runtime in inference by 117× and 115×, respectively, compared with GNN-only baseline. More importantly, it shows higher accuracy and stronger spatiotemporal capability than the GNN-only baseline, especially in long-term testing. Such combination of scalability and accuracy is essential for simulating realistic material microstructures over extended time scales. The improvements can be attributed to the bijective autoencoder’s ability to compress information losslessly from spatial domain into a high dimensional feature space, thereby producing more expressive latent features for the GNN to learn from, while also contributing its own spatiotemporal modeling capability. Training data are generated from stochastic grain growth simulations, providing realistic variability for learning robust microstructure evolution. Comprehensive system validation confirms that the model is accurate, robust, and scalable.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Flux-Differencing Discontinuous Galerkin Method Applied to an Idealized Fully Compressible Nonhydrostatic Dry Atmosphere

Dynamical cores used to study the circulation of the atmosphere employ various numerical methods ranging from finite-volume, spectral element, global spectral, and hybrid methods. In this work, we explore the use of Flux-Differencing Discontinuous Galerkin (FDDG) methods to simulate a fully compressible dry atmosphere at various resolutions. We show that the method offers a judicious compromise between high-order accuracy and stability for large-eddy simulations and simulations of the atmospheric general circulation. In particular, filters, divergence damping, diffusion, hyperdiffusion, or sponge-layers are not required to ensure stability; only the numerical dissipation naturally afforded by FDDG is necessary. We apply the method to the simulation of dry convection in an atmospheric boundary layer and in a global atmospheric dynamical core in the standard benchmark of Held and Suarez

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

CFD Simulation of the Dosing Behavior within the Atomic Layer Deposition Feeding System

The effective operation of atomic layer deposition (ALD) feeding system is the premise of realizing specific ALD processes. In the present work, a detailed computational fluid dynamics (CFD) model of the feeding system has been developed and validated, which accounts for the roles of ALD valves and manifolds. A numerical simulation of the compressible fluid flow and heat/mass transfer within the feeding system was conducted. The dosing amounts and the spatiotemporal distributions of the precursors can be accurately predicted using the CFD model, as validated by experimental results. Different precursors, operating conditions, and structures of the feeding system were simulated and analyzed to examine the operating flexibility of the feeding system. The simulation results can be adopted as the upstream boundary conditions for simulations of the ALD process in the reaction chamber. The substrate-scale simulation indicates that the effect of the feeding system on the film deposition is highly related to the surface kinetics of ALD. The present work can serve as a guide for the development and optimization of different ALD-based processes via proper operation and even the design of the feeding system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Data-driven closure modeling for hypersonic turbulent flows

The Reynolds-averaged Navier–Stokes (RANS) equations remain a workhorse technology for simulating compressible fluid flows of practical interest. Due to model-form errors, however, RANS models can yield erroneous predictions that preclude their use on mission-critical problems. This report summarizes work performed from FY22-FY24 focused on improving RANS models for hypersonic flows using data-driven modeling and scientific machine learning. In this work we: 1. Investigate the current capabilities of RANS models in Sandia’s parallel aerodynamics and re-entry code (SPARC) for hypersonic flows with a focus on shock boundary layer interactions (SBLIs), 2. Assess several established corrections that exist in the literature aimed at improving predictions for SBLIs, 3. Develop improved models for the Reynolds stress tensor using tensor-basis neural networks, 4. Develop a neural-network-based variable turbulent Prandtl number model to reduce errors in wall heating in SBLIs. 5. Begin future investigations including employing the LIFE framework to improve wall heating predictions in SBLIs as well as the ensemble Kalman filter. We find that current RANS models in SPARC are deficient for complex SBLI flows. In particular, no current model jointly predicts wall heat flux, wall shear stress, and wall pressure with reasonable accuracy. Existing corrections help, but do not alleviate this issue altogether. The development of improved models for the Reynolds stress tensor via tensor-basis neural networks results in more predictive RANS models across a suite of low-speed and high-speed cases. For hypersonic boundary layers, the inclusion of the wall-normal Reynolds stress via TBNNs has an appreciable impact on the wall-normal momentum balance and wall quantities. However, we find that improvements to the Reynolds stress tensor do not address the over-prediction in wall heat flux in SBLIs. We find that a neural-network-based variable turbulent Prandtl number model systematically and substantially improves wall heating predictions for a range of SBLI cases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Role of interfaces on the mechanical response of accumulative roll bonded nanometallic laminates investigated via dislocation dynamics simulations

Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material certification. To this end, this work proposes a novel discrete dislocation dynamics-based model for dislocation interface interactions tracking the fate of residual dislocation on interfaces. This new approach is used to predict the impact of dislocation/interface reactions on the overall mechanical behavior of accumulative roll bonded nanometallic laminates. The framework considers the dynamic evolution of the interface concurrent with a large network of dislocations, thus, accounting for the local short and long range effects of the dislocations under the external boundary conditions. Specifically, this study focuses on two-phase Fe/Cu nanometallic laminates, and investigates the role of the underlying elastic and plastic contrast of the Fe and the Cu layers on the composite response of the material. Moreover, the role of initial microstructures, resulting from processing is also investigated. Subsequently, the model is used to examine the effect of layer thickness and interface orientation relationship on the residual stresses of the relaxed microstructure. The associated mechanical response of these laminates are compared when loaded under normal direction compression, as well as shear compression. Finally, this work predicts a dominant effect of the layer thickness, as compared to the interface orientation relationship, on the macroscopic response and on the residual stresses of these nanolaminates, while the local dislocation transmission propensity through the interface is significantly influenced by the corresponding orientation relationship.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Low Mach number fluctuating hydrodynamics model for ionic liquids

We present a new mesoscale model for ionic liquids based on a low Mach number fluctuating hydrodynamics formulation for multicomponent charged species. The low Mach number approach eliminates sound waves from the fully compressible equations leading to a computationally efficient incompressible formulation. The model uses a Gibbs free energy functional that includes enthalpy of mixing, interfacial energy, and electrostatic contributions. These lead to a new fourth-order term in the mass equations and a reversible stress in the momentum equations. We calibrate our model using parameters for [DMPI+][F6P-], an extensively-studied room temperature ionic liquid (RTIL), and numerically demonstrate the formation of mesoscopic structuring at equilibrium in two and three dimensions. In simulations with electrode boundaries the measured double layer capacitance decreases with voltage, in agreement with theoretical predictions and experimental measurements for RTILs. Finally, we present a shear electroosmosis example to demonstrate that the methodology can be used to model electrokinetic flows.

42 ENGINEERING↗
DOE OSTI2025

Bulk-scale stress–strain hysteresis in layered crystalline solids: A study of graphite and Ti 3 SiC 2

Polycrystalline graphite and the MAX phase Ti 3 SiC 2 are layered crystalline solids with similar deformation mechanisms, including basal slip, ripplocation boundaries (RBs), kink boundaries (KBs), and cracking. The interplay of these mechanisms, notably in energy dissipation, has been much discussed in the past twenty-five years. This study builds upon previous work, investigating deformation with a renewed emphasis on the bulk-scale and given recent findings concerning RBs. Our investigation compares the evolution of energy dissipation, nonlinear recoverable and irrecoverable strain, and damage upon increasing stress for graphite and Ti 3 SiC 2 . Benitez et al.’s (2016) methodology of compressive cyclic loading and post-mortem electron backscatter diffraction (EBSD) to assess the prevalence of kinking based on low-angle grain boundaries (LAGBs) was used. Strains were measured with digital image correlation and EBSD was conducted on Ti 3 SiC 2 leveraging dictionary indexing, which was necessary herein to identify LAGBs accurately. The stress–strain stages of Ti 3 SiC 2 agree with literature on Ti 2 AlC. Damage and energy dissipation were more accelerated in graphite. No significant difference was observed in the fraction of LAGBs between pristine and unloaded Ti 3 SiC 2 . Trends observed and EBSD evidence that KBs were not dominant suggest that RBs are the primary dissipator of energy in both materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atomic-Scale Scanning of Domain Network in the Ferroelectric HfO 2 Thin Film

Ferroelectric HfO 2 -based thin films have attracted much interest in the utilization of ferroelectricity at the nanoscale for next-generation electronic devices. However, the structural origin and stabilization mechanism of the ferroelectric phase are not understood because the film is typically nanocrystalline with active yet stochastic ferroelectric domains. Here, in this study, electron microscopy is used to map the in-plane domain network structures of epitaxially grown ferroelectric Y:HfO 2 films in atomic resolution. The ferroelectricity is confirmed in free-standing Y:HfO 2 films, allowing for investigating the structural origin for their ferroelectricity by 4D-STEM, high-resolution STEM, and iDPC-STEM. At the grain boundaries of <111>-oriented Pca2 1 orthorhombic grains, a high-symmetry mixed-(R3m, Pnm2 1 ) phase is induced, exhibiting enhanced polarization due to in-plane compressive strain. Nanoscale Pca2 1 orthorhombic grains and their grain boundaries with mixed-(R3m, Pnm2 1 ) phases of higher symmetry cooperatively determine the ferroelectricity of the Y:HfO 2 film. It is also found that such ferroelectric domain networks emerge when the film thickness is beyond a finite value. Furthermore, in-plane mapping of oxygen positions overlaid on ferroelectric domains discloses that polarization is suppressed at vertical domain walls, while it is active when domains are aligned horizontally with subangstrom domain walls. In addition, randomly distributed 180° charged domain walls are confined by spacer layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Convective shells in the interior of Cepheid variable stars: Overshooting models based on hydrodynamic simulations

Context. Because Cepheid variable stars have long been used as a cosmic benchmark for scaling distances in our Galaxy and beyond, the accuracy of stellar evolution models for Cepheids have wide-reaching effects. However, our understanding of the dynamics in the interiors of these physically complex stars is limited. Aims. Our goal is to provide a detailed multi-dimensional picture of hydrodynamic convection and convective boundary mixing in the interior of Cepheids. Methods. Using the Modules for Experiments in Stellar Astrophysics (MESA), we studied the structure of intermediate-mass stars that cross the instability strip. Then, we performed two-dimensional hydrodynamic simulations of six stars with the fully compressible Multidimensional Stellar Implicit Code (MUSIC). Our simulations did not model the radial pulsations but focused on the interior structure of this family of stars. We developed and applied a new statistical analysis to examine convection and convective boundary mixing in the interior of these stellar simulations. Results. Based on a grid of MESA models, we demonstrated that a common structure for intermediate mass Cepheids includes an interior convective shell as well as a thin outer convective envelope. Using the extreme value theory approach to analyze our MUSIC simulation data, we found that overshooting above the convective shell fills the space between these convectively unstable layers. We developed a new statistical analysis that provides a clearer picture of how overshooting fills this layer; it also allowed us to formulate a detailed comparison between overshooting above and below the convective shell. Our analysis effectively decomposes the overshooting layer into two layers: a weak overshooting layer and a strong overshooting layer. Statistically, this is accomplished by decomposing the strongly non-Gaussian probability density function into a mixture of gamma distributions. Using our mixture model, we showed that the ratio of overshooting lengths above and below the convective shell depends directly on the radial extent of the convective shell as well as its depth in the star. We proposed a new form for the diffusion coefficient that addresses the need for overlapping overshooting layers between convective shells. We introduced the idea of a “super-mixing layer” where overshooting from both the convective shell and the convective envelope results in efficient mixing and could be viewed as merging the two adjacent convective zones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Thermal Transport and Mechanical Stress Mapping of a Compression Bonded GaN/Diamond Interface for Vertical Power Devices

Bonding diamond to the back side of gallium nitride (GaN) electronics has been shown to improve thermal management in lateral devices; however, engineering challenges remain with the bonding process and characterizing the bond quality for vertical device architectures. Here, in this study, integration of these two materials is achieved by room-temperature compression bonding centimeter-scale GaN and a diamond die via an intermetallic bonding layer of Ti/Au. Recent attempts at GaN/diamond bonding have utilized a modified surface activation bonding (SAB) method, which requires Ar fast atom bombardment immediately followed by bonding within the same tool under ultrahigh vacuum (UHV) conditions. The method presented here does not require a dedicated SAB tool yet still achieves bonding via a room-temperature metal–metal compression process. Imaging of the buried interface and the total bonding area is achieved via transmission electron microscopy (TEM) and confocal acoustic scanning microscopy (C-SAM), respectively. The thermal transport quality of the bond is extracted from spatially resolved frequency-domain thermoreflectance (FDTR) with the bonded areas boasting a thermal boundary conductance of >100 MW/m 2 ·K. Additionally, Raman maps of GaN near the GaN–diamond interface reveal a low level of compressive stress, <80 MPa, in well-bonded regions. FDTR and Raman were coutilized to map these buried interfaces and revealed some poor thermally bonded areas bordered by high-stress regions, highlighting the importance of spatial sampling for a complete picture of bond quality. Overall, this work demonstrates a novel method for thermal management in vertical GaN devices that maintains low intrinsic stresses while boasting high thermal boundary conductances.

Raman↗
DOE OSTI2025

High temporal frequency data from a four turbine, blade-resolved wind farm simulation with ExaWind

The data was generated with ExaWind (https://github.com/Exawind) which couples AMR-Wind (https://github.com/Exawind/amr-wind/), Nalu-Wind (https://github.com/Exawind/nalu-wind), TIOGA (https://github.com/Exawind/tioga), and OpenFAST (https://github.com/OpenFAST/openfast). This is a large-scale simulation of a blade-resolved wind farm using the ExaWind software stack. ExaWind couples together a background flow solver, AMR-Wind, and a near-body solver, Nalu-Wind, through an overset technique from the TIOGA application. Another application, OpenFAST, handles the structural dynamics of the turbine blades and towers, which informs the fluid-structure interaction of the wind turbines with the flow solvers. This particular simulation includes four blade-resolved wind turbines operating in a turbulent atmospheric boundary layer. The AMR-Wind solver uses 500 million cells and is being solved on 256 AMD GPUs of the Oakridge Leadership Computing Facility Frontier supercomputer. Each turbine is assigned its own Nalu-Wind solver with over 13 million elements per turbine and solved using 448 CPU cores, for a total of 1792 CPU cores. For each node, 56 cores contain Nalu-Wind, while 8 cores correspond to AMR-Wind operations on the GPUs. Consequently, ExaWind is entirely utilizing the CPUs and the GPUs of the nodes concurrently. The data used in the visualization is full flow field data output from the simulation. It is lossy-compressed to a specific accuracy using ZFP and written to disk every 16 time-steps to enable real-time flow visualization. The flow fields are sampled at a high temporal frequency to enable real-time, 24fps visualization. The flow fields are sampled every 12 simulation time steps (every 0.04132s).

17 WIND ENERGY↗
DOE OSTI2020

Hydrodynamics of two-dimensional compressible fluid with broken parity: Variational principle and free surface dynamics in the absence of dissipation

In this paper, we consider an isotropic compressible nondissipative fluid with broken parity subject to free surface boundary conditions in two spatial dimensions. The hydrodynamic equations describing the bulk dynamics of the fluid and the free surface boundary conditions depend explicitly on the parity-breaking nondissipative odd viscosity term. We construct an effective action which gives both bulk hydrodynamic equations and free surface boundary conditions. The free surface boundary conditions require an additional boundary term in the action which resembles a 1+1D chiral boson field coupled to the background geometry. We solve the linearized hydrodynamic equations for the deep water case and derive the dispersion of chiral surface waves. We show that in the long-wavelength limit the flow profile exhibits an oscillating vortical boundary layer near the free surface. The layer thickness is controlled by the ratio between the odd viscosity (ν o ) and the sound velocity (c s ), δ ~ ν o /c s . In the incompressible limit, c s → ∞, the vortical boundary layer becomes singular with the vorticity within the layer diverging as ω ~ c s . The boundary layer is formed by odd viscosity coupling the divergence of velocity ∇ • v to vorticity ∇ × v. It results in nontrivial chiral free surface dynamics even in the absence of external forces. The structure of the odd-viscosity-induced boundary layer is very different from the conventional free surface boundary layer associated with dissipative shear viscosity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

High-temperature compressive creep tests of U 3 Si 2 with spark plasma sintering: Experiments and finite element modeling

This paper reports a systematic high-temperature creep behavior of dense U 3 Si 2 pellets using a spark plasma sintering (SPS) apparatus at elevated temperatures and pressures under vacuum conditions. The stress exponent was subsequently derived to be 3.21 at 1173 K and 2.17 at 1223 K, respectively, indicating a grain boundary sliding creep mechanism. The creep activation energy was determined to be 203.6 ± 19.0 kJ/mol, which agrees well with the literature. Finite element modeling was performed using the creep parameters fitted from the strain-time plot. Additionally, the results suggest an excellent match with the experimental data, confirming the validity of the experiments. Microstructure characterizations indicate that the main phase of the specimens after creep tests remains to be U 3 Si 2 , with a 4 μm thick layer of nano-sized particles induced from the diffusion between U 3 Si 2 and alumina disc used to avoid electric current passing through the sample. The successful conduct of creep experiments demonstrates the great potential of SPS to perform high-temperature mechanical testing of nuclear fuels under vacuum conditions. The subsequent finite element modeling exhibits excellent capabilities for accurately predicting material performance in the creep tests and provides a practical tool in evaluating nuclear fuels’ performance for a much-extended time scale.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Two-dimensional simulations of internal gravity waves in a $\mathrm{5M_⊙}$ zero-age-main-sequence model

Main-sequence intermediate-mass stars present a radiative envelope that supports internal gravity waves (IGWs). Excited at the boundary with the convective core, IGWs propagate towards the stellar surface and are suspected to impact physical processes such as rotation and chemical mixing. Using the fully compressible time-implicit code MUSIC, we study IGWs in two-dimensional simulations of a zero-age-main-sequence 5 solar mass star model up to 91 percent of the stellar radius with different luminosity and radiative diffusivity enhancements. Our results show that low-frequency waves excited by core convection are strongly impacted by radiative effects as they propagate. This impact depends on the radial profile of radiative diffusivity which increases by almost 5 orders of magnitude between the centre of the star and the top of the simulation domain. In the upper layers of the simulation domain, we observe an increase of the temperature. Our study suggests that this is due to heat added in these layers by IGWs damped by radiative diffusion. We show that non-linear effects linked to large amplitude IGWs may be relevant just above the convective core. Both these effects are intensified by the artificial enhancement of the luminosity and radiative diffusivity, with enhancement factors up to 10 4 times the realistic values. Our results also highlight that direct comparison between numerical simulations with enhanced luminosity and observations must be made with caution. Finally, our work suggests that thermal effects linked to the damping of IGWs could have a non-negligible impact on stellar structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Numerical Study of Liquid Piston Compression Using Large-Eddy Simulation and Volume-of-Fluid Approach

Efforts to increase the efficiency of residential and commercial air conditioners and heat pumps have demonstrated that the compressor accounts for most of the system’s electrical energy usage. Therefore, the efficiency of this component should be improved to reduce its energy usage. The US Department of Energy’s Oak Ridge National Laboratory developed a near-isothermal liquid piston compressor (LPC) that uses propylene glycol (PG) to compress CO2. This report presents numerical studies of the LPC in which the compression chamber fills with injected PG from the bottom inlet. Numerical simulations were performed using the large-eddy simulation (LES) with the wall-adapting local eddy-viscosity (WALE) subgrid-scale model coupled with the multiphase volume-of-fluid (VOF) model to simulate the transient interface between gas and liquid and to capture the heat and mass transfer within the compression chamber. In this effort, effects of boundary conditions applied to the LES-VOF calculations (e.g., no wall, an adiabatic wall, and a wall with a heat flux subscribed) to the overall pressure and temperature of CO2 gas as well as the transient evolution of flow and heat transfer evolution within the compression chamber are investigated and discussed. It was found that the LES calculation with no wall have shown no dynamical flow patterns and the volume-averaged temperature of CO2 increased from 305 to 392.7 K, while LES calculations with a constant wall temperature or a wall heat flux had similar increases of CO2 temperatures. Results of LES simulation using a wall heat flux showed different stages in the compression process and revealed dynamical formation and interaction of CO2 gas layers and circulation flow patterns within the chamber that contribute to the overall heat transfer between the solid wall, gas, and liquid surface in the compressor.

Nguyen, Thien D.↗
DOE OSTI2024

The shape of convection in 2D and 3D global simulations of stellar interiors

Context. Theoretical descriptions of convective overshooting in stellar interiors often rely on a basic one-dimensional parameterization of the flow called the filling factor for convection. Several different definitions of the filling factor have been developed for this purpose, based on: (1) the percentage of the volume, (2) the mass flux, and (3) the convective flux that moves through the boundary. Aims. We examine these definitions of the filling factor with the goal of establishing their ability to explain differences between 2D and 3D global simulations of stellar interiors that include fully compressible hydrodynamics and realistic microphysics for stars. Methods. We study convection and overshooting in pairs of identical two-dimensional (2D) and three-dimensional (3D) global simulations of stars produced with MUSIC , a fully compressible, time-implicit hydrodynamics code. We examine pairs of simulations for (1) a 3 M ⊙ red giant star near the first dredge-up point, (2) a 1 M ⊙ pre-main-sequence star with a large convection zone, (3) the current sun, and (4) a 20 M ⊙ main-sequence star with a large convective core. Results. Our calculations of the filling factor based on the volume percentage and the mass flux indicate asymmetrical convection near the surface for each star with an outer convection zone. However, near the convective boundary, convective flows achieve inward-outward symmetry for each star that we study; for 2D and 3D simulations, these filling factors are indistinguishable. A filling factor based on the convective flux is contaminated by boundary-layer-like flows, making a theoretical interpretation difficult. We present two possible new alternatives to these frequently used definitions of a filling factor, which instead compare flows at two different radial points. The first alternative is the penetration parameter of Anders et al. (2022, ApJ, 926, 169). The second alternative is a new statistic that we call the plume interaction parameter. We demonstrate that both of these parameters captures systematic differences between 2D and 3D simulations around the convective boundary.

79 ASTRONOMY AND ASTROPHYSICS↗