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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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17 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Maintaining Trust in Reduction: Preserving the Accuracy of Quantities of Interest for Lossy Compression

As the growth of data sizes continues to outpace computational resources, there is a pressing need for data reduction techniques that can significantly reduce the amount of data and quantify the error incurred in compression. Compressing scientific data presents many challenges for reduction techniques since it is often on non-uniform or unstructured meshes, is from a high-dimensional space, and has many Quantities of Interests (QoIs) that need to be preserved. To illustrate these challenges, we focus on data from a large scale fusion code, XGC. XGC uses a Particle-In-Cell (PIC) technique which generates hundreds of PetaBytes (PBs) of data a day, from thousands of timesteps. XGC uses an unstructured mesh, and needs to compute many QoIs from the raw data, f.One critical aspect of the reduction is that we need to ensure that QoIs derived from the data (density, temperature, flux surface averaged momentums, etc.) maintain a relative high accuracy. We show that by compressing XGC data on the high-dimensional, nonuniform grid on which the data is defined, and adaptively quantizing the decomposed coefficients based on the characteristics of the QoIs, the compression ratios at various error tolerances obtained using a multilevel compressor (MGARD) increases more than ten times. We then present how to mathematically guarantee that the accuracy of the QoIs computed from the reduced f is preserved during the compression. We show that the error in the XGC density can be kept under a user-specified tolerance over 1000 timesteps of simulation using the mathematical QoI error control theory of MGARD, whereas traditional error control on the data to be reduced does not guarantee the accuracy of the QoIs.

Gong, Qian↗
DOE OSTI2024

Stabilized bases for high-order, interpolation semi-Lagrangian, element-based tracer transport

In a computational fluid model of the atmosphere, the advective transport of trace species, or tracers, can be computationally expensive. For efficiency, models often use semi-Lagrangian advection methods. High-order interpolation semi-Lagrangian (ISL) methods, in particular, can be extremely efficient, if the problem of property preservation specific to them can be addressed. Atmosphere models often use geometrically and logically nonuniform grids for efficiency and, as a result, element-based discretizations. Such grids and discretizations make stability a particular problem for ISL methods. Generally, high-order, element-based ISL methods that use the natural polynomial interpolant associated with a nodal finite-element discretization are unstable. Here, we derive new bases having order of accuracy up to nine, with positive nodal weights, that stabilize the element-based ISL method. We use these bases to construct the linear advection operator in the property-preserving Interpolation Semi-Lagrangian Element-based Transport (Islet) method. Then we discuss key software implementation details. Finally, we show performance results for the Energy Exascale Earth System Model's atmosphere dynamical core, comparing the original and new transport methods. These simulations used up to 27,600 Graphical Processing Units (GPU) on the Oak Ridge Leadership Computing Facility's Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The Athena++ Adaptive Mesh Refinement Framework: Design and Magnetohydrodynamic Solvers

The design and implementation of a new framework for adaptive mesh refinement calculations are described. It is intended primarily for applications in astrophysical fluid dynamics, but its flexible and modular design enables its use for a wide variety of physics. The framework works with both uniform and nonuniform grids in Cartesian and curvilinear coordinate systems. It adopts a dynamic execution model based on a simple design called a "task list" that improves parallel performance by overlapping communication and computation, simplifies the inclusion of a diverse range of physics, and even enables multiphysics models involving different physics in different regions of the calculation. We describe physics modules implemented in this framework for both nonrelativistic and relativistic magnetohydrodynamics (MHD). These modules adopt mature and robust algorithms originally developed for the Athena MHD code and incorporate new extensions: support for curvilinear coordinates, higher-order time integrators, more realistic physics such as a general equation of state, and diffusion terms that can be integrated with super-time-stepping algorithms. The modules show excellent performance and scaling, with well over 80% parallel efficiency on over half a million threads. The source code has been made publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Macroscopic Nonuniformities in Metal Grids Formed by Cracked Film Lithography Result in 19.3% Efficient Solar Cells

Cracked film lithography (CFL) is an emerging method for patterning transparent conductive metal grids. CFL can be vacuum- and Ag-free, and it forms more durable grids than nanowire approaches. In spite of CFL’s promising transmittance/grid sheet resistance/wire spacing tradeoffs, previous solar cell demonstrations have had relatively low performance. This work introduced macroscopic nonuniformities in the grids to improve the short-circuit current density/fill factor tradeoff in small area Cu(In,Ga)Se2 cells. Furthermore, the performance of optimized baseline grids was matched by CFL grids with microscopic openings and macroscopic patterns, culminating in a 19.3%-efficient cell. Simulations show that uniform CFL grids are enhanced by patterning because it leads to better balance among shadowing, grid resistance and transparent conductive oxide resistance losses. Thin-film module efficiency calculations were performed to highlight the performance gains that metal grids can enable by eliminating the transparent conductive oxide losses and widening monoliths. Adding the patterned CFL grids demonstrated in this work to CIGS modules is predicted to reach 0.7% higher efficiency (absolute) than screen-printed grids.

14 SOLAR ENERGY↗
DOE OSTI2026

Conservative velocity mappings for discontinuous Galerkin kinetics

Continuum computational kinetic plasma models evolve the distribution function of a plasma species f s on a phase-space grid over time. In many problems of interest the distribution function has limited extent in velocity space; hence, using a uniform, highly refined mesh would be costly and slow. Nonuniform velocity grids can reduce the computational cost by placing more degrees of freedom where f s is appreciable and fewer where it is not. In this work we introduce a first-of-its kind discontinuous Galerkin approach to nonuniform velocity-space discretization using mapped velocity coordinates. This new method is presented in the context of a gyrokinetic model used to study magnetized plasmas. We create discretizations of collisionless and collisional terms using mappings in a way that exactly conserves particles and energy. Numerical tests of such properties are presented, and we show that this new discretization can reproduce earlier gyrokinetic simulations using grids with up to 6–60 times fewer cells and 22X-60X speed-ups depending on dimensionality, geometry and plasma parameters.

Discontinuous Galerkin↗
DOE OSTI2024

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗
DOE OSTI2026

Fast Fourier transform evaluation of the Fresnel integral for gravitational-wave lensing

Gravitational waves (GWs) exhibit wave-optics effects when their wavelength is comparable to the scale of the gravitational lens. This may occur in lensing from galactic subhalos in GWs emitted by binary black-hole mergers and is gaining interest as a novel probe of dark matter. Predictions for observables in these cases ultimately rely on evaluating a Fresnel integral that quantifies the effect of lensing on the amplitude of a GW at a given frequency. However, numerical evaluation of this Fresnel integral is tricky, and several algorithms and publicly available codes that implement it have been developed. Here, we show that the dependence of this integral on the lens position can be written as a two-dimensional Fourier transform. Modern FFT techniques then enable rapid evaluation at all-sky positions simultaneously for general lenses without symmetry. Vectorization of FFT routines allows for derivatives with respect to model parameters to be obtained with only incremental additional computational cost. If the lens is axisymmetric, further speedups can be achieved with recently developed techniques for nonuniform fast Hankel transforms. To demonstrate, we make available Fresnel Integral Optimization with Nonuniform Transforms (fiona), an efficient and accurate code that is significantly faster than current methods for dense source grids, reaching 2 orders of magnitude speedups for ∼10 6 GW-emitting points. As part of FIONA , we developed code that provides vectorized nonuniform fast Hankel transforms that may have other uses (e.g., calculation of cosmological two-point correlation functions) beyond those considered here.

dark matter↗
DOE OSTI2023

Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids

Excitons are prevalent in semiconductors and insulators, and their binding energies are critical for optoelectronic applications. The state-of-the-art method for first-principles calculations of excitons in extended systems is the ab initio GW-Bethe-Salpeter equation (BSE) approach, which can require a fine sampling of reciprocal space to accurately resolve solid-state exciton properties. Here, in this study, we show, for a range of semiconductors and insulators, that the commonly employed approach of uniformly sampling the Brillouin zone can lead to underconverged exciton binding energies, as impractical grid sizes are required to achieve adequate convergence. We further show that nonuniform sampling of the Brillouin zone, focused on the region of reciprocal space where the exciton wave function resides, enables efficient rapid numerical convergence of exciton binding energies at a given level of theory. We propose a well-defined convergence procedure, which can be carried out at relatively low computational cost and which in some cases leads to a correction of previous best theoretical estimates by almost a factor of 2, qualitatively changing the predicted exciton physics. These results call for the adoption of nonuniform sampling methods for ab initio GW-BSE calculations and for revisiting previously computed values for exciton binding energies of many systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A comprehensive study of non-adaptive and residual-based adaptive sampling for physics-informed neural networks

Physics-informed neural networks (PINNs) have shown to be effective tools for solving both forward and inverse problems of partial differential equations (PDEs). PINNs embed the PDEs into the loss of the neural network using automatic differentiation, and this PDE loss is evaluated at a set of scattered spatio-temporal points (called residual points). The location and distribution of these residual points are highly important to the performance of PINNs. However, in the existing studies on PINNs, only a few simple residual point sampling methods have mainly been used. Here, we present a comprehensive study of two categories of sampling for PINNs: non-adaptive uniform sampling and adaptive nonuniform sampling. We consider six uniform sampling methods, including (1) equispaced uniform grid, (2) uniformly random sampling, (3) Latin hypercube sampling, (4) Halton sequence, (5) Hammersley sequence, and (6) Sobol sequence. We also consider a resampling strategy for uniform sampling. To improve the sampling efficiency and the accuracy of PINNs, we propose two new residual-based adaptive sampling methods: residual-based adaptive distribution (RAD) and residual-based adaptive refinement with distribution (RAR-D), which dynamically improve the distribution of residual points based on the PDE residuals during training. Hence, we have considered a total of 10 different sampling methods, including six non-adaptive uniform sampling, uniform sampling with resampling, two proposed adaptive sampling, and an existing adaptive sampling. We extensively tested the performance of these sampling methods for four forward problems and two inverse problems in many setups. Our numerical results presented in this study are summarized from more than 6000 simulations of PINNs. Here, we show that the proposed adaptive sampling methods of RAD and RAR-D significantly improve the accuracy of PINNs with fewer residual points for both forward and inverse problems. Furthermore, the results obtained in this study can also be used as a practical guideline in choosing sampling methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Grid generation, coupling strategies, and spatially-dependent time stepping for ocean-tidal/estuary systems and other ESM components (Final Report)

There are many multiple scale issues in the ocean modeling, including different mesh resolutions (local) and different physical processes (global). In order to gain efficiency and fidelity in modern ESMs, it is vital to develop high quality, highly nonuniform meshes and spatially-dependent time stepping strategies for coupling various climate system components. The USC/FSU team has worked on the design, analysis, and implementation of fast CVT grid generation and novel time- stepping schemes that could address all the requirements for global and regional ocean models on highly nonuniform meshes.

58 GEOSCIENCES↗
DOE OSTI2022

Low-Cost, Easy-To-Integrate and Reliable Grid Energy Storage System with 2 nd Life Lithium Batteries

Batteries retired from electric vehicles have the potential to extend their service as low-cost stationary energy storage systems. However, disperse battery state of health (SOH) and nonuniform battery characters often lead to compromised battery performance and reliability, which greatly hinder their adoption. A Heterogenous Unifying Battery (HUB) system is proposed to stage 2 nd life battery bricks for a period, and enable them to attain improved SOH uniformity, performance, and reliability before being sold for 2 nd life applications, while simultaneously providing grid services. It may offer a technically and economically advantageous solution for the broad utilization of 2 nd use batteries. The goal of this project was to develop the hardware and software that enables the key functions of the HUB system. The first achievement of the project was the development of a 1kW scale proof-of-concept (POC) system, which comprises (i) a modular plug-n-play DC-DC power converter matrix with isolated series output connections to achieve fully independent control of energy flow to each of the connected battery units at low voltage; (ii) enhanced model based control that drives each batteries’ SOH towards uniformity while collectively providing grid energy storage services; and (iii) comprehensive procedures to perform battery diagnostics and prognostics. The second achievement was the development of a 100kW scale HUB system and demonstrated its performance of re-establishing battery SOH uniformity through a period of battery cycling operation. The final HUB system incorporates six DC-DC power converter matrices paired with six battery bricks. Hot swapping of a single battery brick while maintaining consistent system power was demonstrated and system operation was validated to be capable of implementing the approved grid duty cycle and of balancing and conditioning the battery bricks. Through the course of the project, the team optimized the building-block design, form-factors, and adjusted life balancing control. An up-sized 250kW Scale was developed and deployed in October 2022 with pack-level battery form factors, see photo in Figure 1 The third achievement of the project was to perform a techno-economic analysis in order to better understand the cost and revenue potentials in this new “recondition-then-resell" value proposition. The final TEA quantified the economics of new Li-ion batteries as well as second-life batteries processed via reconditioning and traditional binning. Results showed the reconditioned second-life batteries in this project to be economically favorable and viable in grid energy storage markets. The TEA results were published in the Applied Energy journal. The fourth achievement of the project was to deliver a tech-to-market plan for the HUB system that includes funding, IP, and manufacturing strategies. The final T2M plan outlines a business strategy in which the HUB provides a B2B service to EV companies as an alternative to battery recycling that can prepare batteries for 2nd life applications. A company named Smartville Inc. was founded to carry on the commercialization, funding, and technical IP licensing activities of the OPEN project.

25 ENERGY STORAGE↗
DOE OSTI2026

From Cell to System: Accelerated hpc Simulations of BESS Aging under Frequency Regulation and Arbitrage use cases

Lithium-ion battery energy storage systems (BESS) packs have emerged as a leading solution for grid-scale energy storage, enhancing resiliency and balancing load fluctuations. Yet, experimental characterization of large-format LIB packs-particularly to assess performance and degradation over hundreds of cycles - demands substantial hardware investment and multi-year testing campaigns. In this work, we couple a hierarchical, physics-based modeling framework agnostic to electrode chemistries with high-performance computing to accelerate systems level evaluation by upto two orders of magnitude. Building on the open-source liionpack platform, we implement cell, module, and pack-scale electrochemical models enriched with mechanistic aging mechanisms and deploy them on an HPC cluster to simulate 150−200kWh systems over 500 - 1,000 cycles with in days. We subject these virtual B ESS to both constant-current cycling and realistic grid service profiles spanning frequency regulation, ramp-rate support, and energy arbitrage-and quantify the resulting degradation patterns. Our results reveal that localized cell aging can induce substantial nonuniformity at module and pack levels, with service-specific cycling protocols driving distinct aging modes. This rapid, multiscale modeling approach provides a powerful design-space exploration tool for optimizing electrical architecture, control strategies, and operational schedules to prolong pack lifetime and lower total cost of ownership.

Ayalasomayajula, Surya [ORNL] (ORCID:0009000860788↗
DOE OSTI2021

Thermal Experiments for Fractured Rock Characterization: Theoretical Analysis and Inverse Modeling

Abstract Field‐scale properties of fractured rocks play a crucial role in many subsurface applications, yet methodologies for identification of the statistical parameters of a discrete fracture network (DFN) are scarce. We present an inversion technique to infer two such parameters, fracture density and fractal dimension, from cross‐borehole thermal experiments data. It is based on a particle‐based heat‐transfer model, whose evaluation is accelerated with a deep neural network (DNN) surrogate that is integrated into a grid search. The DNN is trained on a small number of the heat‐transfer model runs and predicts the cumulative density function of the thermal field. The latter is used to compute fine posterior distributions of the (to be estimated) parameters. Our synthetic experiments reveal that fracture density is well constrained by data, while fractal dimension is harder to determine. Adding nonuniform prior information related to the DFN connectivity improves the inference of this parameter.

Zhou, Zitong↗
DOE OSTI2022

Proton deflectometry with in situ x-ray reference for absolute measurement of electromagnetic fields in high-energy-density plasmas

In this work, we report a technique of proton deflectometry that uses a grid and an in situ reference x-ray grid image for precise measurements of magnetic fields in high-energy-density plasmas. A D 3 He fusion implosion provides a bright point source of both protons and x-rays, which is split into beamlets by a grid. The protons undergo deflections as they propagate through the plasma region of interest, whereas the x-rays travel along straight lines. The x-ray image, therefore, provides a zero-deflection reference image. The line-integrated magnetic fields are inferred from the shifts of beamlets between the deflected (proton) and reference (x-ray) images. We developed a system for analysis of these data, including automatic algorithms to find beamlet locations and to calculate their deflections from the reference image. The technique is verified in an experiment performed at OMEGA to measure a nonuniform magnetic field in vacuum and then applied to observe the interaction of an expanding plasma plume with the magnetic field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Universal Polarization Transformations: Spatial Programming of Polarization Scattering Matrices Using a Deep Learning‐Designed Diffractive Polarization Transformer

Abstract Controlled synthesis of optical fields having nonuniform polarization distributions presents a challenging task. Here, a universal polarization transformer is demonstrated that can synthesize a large set of arbitrarily‐selected, complex‐valued polarization scattering matrices between the polarization states at different positions within its input and output field‐of‐views (FOVs). This framework comprises 2D arrays of linear polarizers positioned between isotropic diffractive layers, each containing tens of thousands of diffractive features with optimizable transmission coefficients. After its deep learning‐based training, this diffractive polarization transformer can successfully implement N i N o = 10 000 different spatially‐encoded polarization scattering matrices with negligible error, where N i and N o represent the number of pixels in the input and output FOVs, respectively. This universal polarization transformation framework is experimentally validated in the terahertz spectrum by fabricating wire‐grid polarizers and integrating them with 3D‐printed diffractive layers to form a physical polarization transformer. Through this set‐up, an all‐optical polarization permutation operation of spatially‐varying polarization fields is demonstrated, and distinct spatially‐encoded polarization scattering matrices are simultaneously implemented between the input and output FOVs of a compact diffractive processor. This framework opens up new avenues for developing novel devices for universal polarization control and may find applications in, e.g., remote sensing, medical imaging, security, material inspection, and machine vision.

Optical neural networks↗
DOE OSTI2022

Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0)

Abstract. A new sea ice dynamical core, the Discrete Element Model for Sea Ice (DEMSI), is under development for use in coupled Earth system models. DEMSI is based on the discrete element method, which models collections of ice floes as interacting Lagrangian particles. In basin-scale sea ice simulations the Lagrangian motion results in significant convergence and ridging, which requires periodic remapping of sea ice variables from a deformed particle configuration back to an undeformed initial distribution. At the resolution required for Earth system models we cannot resolve individual sea ice floes, so we adopt the sub-grid-scale thickness distribution used in continuum sea ice models. This choice leads to a series of hierarchical tracers depending on ice fractional area or concentration that must be remapped consistently. The circular discrete elements employed in DEMSI help improve the computational efficiency at the cost of increased complexity in the effective element area definitions for sea ice cover that are required for the accurate enforcement of conservation. An additional challenge is the accurate remapping of element values along the ice edge, the location of which varies due to the Lagrangian motion of the particles. In this paper we describe a particle-to-particle remapping approach based on well-established geometric remapping ideas that enforces conservation, bounds preservation, and compatibility between associated tracer quantities, while also robustly managing remapping at the ice edge. One element of the remapping algorithm is a novel optimization-based flux correction that enforces concentration bounds in the case of nonuniform motion. We demonstrate the accuracy and utility of the algorithm in a series of numerical test cases.

58 GEOSCIENCES↗
DOE OSTI2022

A New Model for Simulating the Imbibition of a Wetting-Phase Fluid in a Matrix-Fracture Dual Connectivity System

The imbibition experiment is an effective approach for measuring petrophysical properties of porous media, with many such experiments performed over the past decade. Quite some empirical, analytical, and numerical models have been developed to simulate spontaneous imbibition of the wetting phase fluid into porous media, but limitations still exist. In previous studies, the imbibition process has been considered to give a piston-like displacement or the porous medium modeled as multiply-sized pores linked with bonds; both approaches fail to yield comprehensive results due to their neglect of the presence of irregular fractures or nonuniform flow paths through the matrix. By building a numerical model for simulating laboratory-scale experimental data, we performed imbibition tests on several fractured Barnett Shale samples having fractures either parallel ( P ) or transverse ( T ) to the bedding plane and used MATLAB to build a new numerical model by combining the imbibition process in fractures and the matrix using concepts from percolation theory. The experimental data show that the rocks with P -direction fractures have a more steady increase of imbibition rates than the case of T -direction one. As the shale matrix with low pore connectivity hampers the upward water movement, the imbibition rate of shales with T -direction fractures will decrease suddenly after the bottom layer in contact with water is saturated during the initial period. This wetting phase movement (WPM) model can simulate 3D porous media with 2D fractures. The rate of imbibition by fractured porous media is associated with physical parameters such as porosity and fracture distribution (e.g., the number and angle of fractures). Using Monte Carlo methods, we examined fracture parameters and predicted elapsed time and cumulative water imbibition, for the Barnett Shale samples. The results show that the rate of imbibed water mass is sensitive to the number of fractures directly connected to water source, and the connectivity between two neighboring grid cells is a key parameter for the wetting-front progression. The findings of this study can help to better understand the imbibition process with multiple influencing processes and factors in fractured-matrix rocks. Although the experiments, data simulation, and prediction results are based only on Barnett Shale samples, the model is readily applicable to imbibition tests of other fractured rocks to show the spatial and temporal behavior during a dynamic imbibition process that are not easily captured experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗