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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 OSTI2019

Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Collaboration - FY2018 Final Report

High-value R2R processing is used to support a wide range of products in applications which span many industrial business sectors. The overall R2R process technology can be considered as “mature” as the process methodology and has been in use for decades. This continuous processing technique traditionally involves deposition of material(s) onto moving webs or carriers or other continuous R2R, belt-fed, or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Current process technologies, which typify “roll to roll”, include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multi-layer technologies can be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, a means must be available to enable manufacture of these products in a cost-competitive manner that is affordable by the general consumer. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches.Within the DOE EERE AMO, it was recognized that establishment of a program supported at the DOE National Laboratories, along with their immense design of materials and equipment modelling capabilities enabled with use of high-performance computing, could take advantage of available R2R infrastructure to manufacture new technologies. In FY 2016, a R2R Consortium was established and provided with initial “seed” funding to take an approach that was envisioned to be supportable by advanced manufacturing R2R processes. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy product development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this collaborative project would leverage the capabilities and expertise at each of four laboratories to further the development of an enabling high-volume cost-competitive platform technology. The collaboration team that is comprised of ORNL, ANL, NREL and LBNL, coordinating with EPB and other selected industry partners, was formed in April 2016 to initially address enhancing battery electrode performance and R2R manufacturing challenges. The research efforts were to predict and measure changes and results in electrode morphology and performance based on process condition changes; to evaluate mixed, active, particle size deposition and drying for novel electrode materials; to model various process condition changes and the resulting morphology and electrode performance; and to develop and validate NDE techniques for in-line measurement of battery electrode material properties. These efforts carried through FY 2017 and completed at the end of FY 2018.The approach was to look at compositions of materials with different particle sizes to make electrode samples using a R2R manufacturing process. The shape, size, and morphology of the materials, the chemistry of the formulation, the nature of slurries, their coating rate, the rate of drying all play a role in determining the final coating architecture, quality, and performance. A commercial cathode material was selected to make a series of cathodes and anodes by single pass, dual pass and slot die methods. Analysis of all the compiled results for this battery electrode development were that the best performing cathodes included: dual-pass electrode with large particles near the foil, mixed small and large particles, and small particles only. Whereas, the best performing anodes were with a mix of small and large graphite particles. An additional core project was added in FY 2017 to conduct studies of fuel cell materials that can be produced using R2R processes. The goal of this project is to explore, understand and optimize material and process parameters to support increased throughput, increased quality, and reduced cost for high volume production of gas-diffusion electrodes (GDEs) for PEMFCs. Project work in FY 2018 were to use a R2R process to fabricate electrodes without ionomer overlayer that can produce the equivalent mass activity as spray-coated electrodes with an ionomer overlayer. Oxygen-limiting current measurements were utilized to optimize oxygen mass transport. Alcohol-rich solvents were investigated, and results were that the alcohol and water ratio can be tuned to control ionomer distribution. Water-rich solvents produce a more dispersed ink which results in better high-current density performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Report of the Snowmass 2021 Topical Group on Lattice Gauge Theory

Lattice gauge theory continues to be a powerful theoretical and computational approach to simulating strongly interacting quantum field theories, whose applications permeate almost all disciplines of modern-day research in High-Energy Physics. Whether it is to enable precision quark- and lepton-flavor physics, to uncover signals of new physics in nucleons and nuclei, to elucidate hadron structure and spectrum, to serve as a numerical laboratory to reach beyond the Standard Model, or to invent and improve state-of-the-art computational paradigms, the lattice-gauge-theory program is in a prime position to impact the course of developments and enhance discovery potential of a vibrant experimental program in High-Energy Physics over the coming decade. This projection is based on abundant successful results that have emerged using lattice gauge theory over the years: on continued improvement in theoretical frameworks and algorithmic suits; on the forthcoming transition into the exascale era of high-performance computing; and on a skillful, dedicated, and organized community of lattice gauge theorists in the U.S. and worldwide. The prospects of this effort in pushing the frontiers of research in High-Energy Physics have recently been studied within the U.S. decadal Particle Physics Planning Exercise (Snowmass 2021), and the conclusions are summarized in this Topical Report.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Attributes of Bi-Directional Turbomachinery for Pumped Thermal Energy Storage

Abstract In this paper, we (i) present a methodology for determining the aerodynamic performance of bi-directional turbomachines for pumped thermal energy storage, i.e., turbomachines designed to operate as a compressor in one direction, and then as a turbine in the opposite direction, (ii) carry out performance computations for such turbomachines, and (iii) propose principles for conceptual design of these devices. Focus is placed on using the energy storage cycle not only to identify the novel requirements placed on bi-directional turbomachines but also to estimate the effect of these requirements on the efficiency of the energy storage process. In particular, the difference between aerodynamic loading in forward and in backward operation causes the blading to work at incidences leading to the performance below maximum efficiency, resulting in a lower round-trip efficiency. The description of the design principles includes determination of the number of stages, definition of nondimensional parameters for blading selection, and optimization of two-dimensional blading for bi-directional operation. The assessment of stage count shows the relationship between relative Mach number, pressure ratio, and round-trip efficiency. The nondimensional parameters are assessed through a bi-directional analogue to existing “Smith charts,” for the efficiency of single-direction turbomachines, as a function of camber and stagger. The blade shape evaluation and optimization show how the blade profile can be modified to address the requirements of a bi-directional turbomachine, enabling an increase in round-trip efficiency of two percentage points compared to a baseline double circular arc configuration.

Engineering↗
DOE OSTI2025

Heterogeneous Computing

To leverage the increasing heterogeneity in modern computing resources, Geant4 incorporates advanced software tools and a task-based framework (G4Tasking) that enables efficient parallelism at event, sub-event, and track levels. Ongoing R&D efforts focus on integrating GPUs into high-energy physics (HEP) simulations, including optical photon simulation with Opticks/NVIDIA OptiX, offloading electromagnetic particle transport using G4HepEM/AdePT and Celeritas, and employing advanced surface-based geometry models such as VecGeom2.0 and ORANGE. As Geant4 continues evolving toward high-performance computing (HPC) and heterogeneous architectures, it remains a key tool for large-scale simulations in HEP and beyond.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Nuclear-Renewable-Storage Systems: Enhancing Planning and Operations of Integrated Energy Systems

Nuclear-renewable-storage integrated energy systems (IES) are multi-carrier energy systems that include not only electricity but also other forms of demands. Because individual IES components must observe their thermo-physical limits, including ramp rates, start-up, and shut-down time, we formulate operations of the IES as an optimization model by minimizing the total operations costs subject to physical limits of all constituent components. In addition, we develop a data-driven approach to improve the computational performance of the economic dispatch model by using reinforcement learning, where an agent is rewarded by meeting demands and penalized otherwise when shifting to the next state.

25 ENERGY STORAGE↗
DOE OSTI2024

Intelligent Partitioning based Fully Parallel AC Security-Constrained Optimal Power Flow

Today’s power grid is becoming more diverse and integrated with high-level distributed energy resources and smart control technologies that is creating a new set of grid management challenges in terms of large-scale, nonlinear, and non-convex problem modeling, complex and time-consuming computation, as well as difficult uncertainty handling. This project focused on solving a challenging multi-period security-constrained generation scheduling problem, which is of great importance for maximizing the social welfare of real-time dispatch, day-ahead market, as well as weekly planning of power systems. Our developed software explored parallel optimization algorithms for complex and realistic power system models, and develop fast, efficient, and robust grid optimization solutions on the high-performance computing platform that will enable increased grid economics, flexibility, resilience, as well as energy security in the United States.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1995

A Parallel Prefix Algorithm for Almost Toeplitz Tridiagonal Systems

A compact scheme is a discretization scheme that is advantageous in obtaining highly accurate solutions. However, the resulting systems from compact schemes are tridiagonal systems that are difficult to solve efficiently on parallel computers. Considering the almost symmetric Toeplitz structure, a parallel algorithm, simple parallel prefix (SPP), is proposed. The SPP algorithm requires less memory than the conventional LU decomposition and is efficient on parallel machines. It consists of a prefix communication pattern and AXPY operations. Both the computation and the communication can be truncated without degrading the accuracy when the system is diagonally dominant. A formal accuracy study has been conducted to provide a simple truncation formula. Experimental results have been measured on a MasPar MP-1 SIMD machine and on a Cray 2 vector machine. Experimental results show that the simple parallel prefix algorithm is a good algorithm for symmetric, almost symmetric Toeplitz tridiagonal systems and for the compact scheme on high-performance computers.

Sun, Xian-He↗
NASA NTRS2016

Scheduler Design Criteria: Requirements and Considerations

This presentation covers fundamental requirements and considerations for developing schedulers in airport operations. We first introduce performance and functional requirements for airport surface schedulers. Among various optimization problems in airport operations, we focus on airport surface scheduling problem, including runway and taxiway operations. We then describe a basic methodology for airport surface scheduling such as node-link network model and scheduling algorithms previously developed. Next, we explain how to design a mathematical formulation in more details, which consists of objectives, decision variables, and constraints. Lastly, we review other considerations, including optimization tools, computational performance, and performance metrics for evaluation.

NASA-KAIA/KARI research collaboration↗
NASA NTRS1997

Three-Dimensional Viscous Alternating Direction Implicit Algorithm and Strategies for Shape Optimization

A gradient-based shape optimization based on quasi-analytical sensitivities has been extended for practical three-dimensional aerodynamic applications. The flow analysis has been rendered by a fully implicit, finite-volume formulation of the Euler and Thin-Layer Navier-Stokes (TLNS) equations. Initially, the viscous laminar flow analysis for a wing has been compared with an independent computational fluid dynamics (CFD) code which has been extensively validated. The new procedure has been demonstrated in the design of a cranked arrow wing at Mach 2.4 with coarse- and fine-grid based computations performed with Euler and TLNS equations. The influence of the initial constraints on the geometry and aerodynamics of the optimized shape has been explored. Various final shapes generated for an identical initial problem formulation but with different optimization path options (coarse or fine grid, Euler or TLNS), have been aerodynamically evaluated via a common fine-grid TLNS-based analysis. The initial constraint conditions show significant bearing on the optimization results. Also, the results demonstrate that to produce an aerodynamically efficient design, it is imperative to include the viscous physics in the optimization procedure with the proper resolution. Based upon the present results, to better utilize the scarce computational resources, it is recommended that, a number of viscous coarse grid cases using either a preconditioned bi-conjugate gradient (PbCG) or an alternating-direction-implicit (ADI) method, should initially be employed to improve the optimization problem definition, the design space and initial shape. Optimized shapes should subsequently be analyzed using a high fidelity (viscous with fine-grid resolution) flow analysis to evaluate their true performance potential. Finally, a viscous fine-grid-based shape optimization should be conducted, using an ADI method, to accurately obtain the final optimized shape.

Pandya, Mohagna J.↗
DOE OSTI2022

OpenMP Target Task: Tasking and Target Offloading on Heterogeneous Systems

This work evaluated the use of OpenMP tasking with target GPU offloading as a potential solution for programming productivity and performance on heterogeneous systems. Also, it is proposed a new OpenMP specification to make the implementation of heterogeneous codes simpler by using OpenMP target task, which integrates both OpenMP tasking and target GPU offloading in a single OpenMP pragma. As a test case, the authors used one of the most popular and widely used Basic Linear Algebra Subprogram Level-3 routines: triangular solver (TRSM). To benefit from the heterogeneity of the current high-performance computing systems, the authors propose a different parallelization of the algorithm by using a nonuniform decomposition of the problem. This work used target GPU offloading inside OpenMP tasks to address the heterogeneity found in the hardware. This new approach can outperform the state-of-the-art algorithms, which use a uniform decomposition of the data, on both the CPU-only and hybrid CPU-GPU systems, reaching speedups of up to one order of magnitude. The performance that this approach achieves is faster than the IBM ESSL math library on CPU and competitive relative to a highly optimized heterogeneous CUDA version. One node of Oak Ridge National Laboratory’s supercomputer, Summit, was used for performance analysis.

Valero Lara, Pedro↗
DOE OSTI2023

The HPC Container Experience on the Summit Supercomputer

Containers are seeing widespread use in the world of High Performance Computing, with many HPC Centers either providing their own containerization solution or adopting existing ones like Singularity and Apptainer. The demand for containerization options come from users who want to take advantage of the portability and reproducibility containers can provide, as well as being able to build and use applications that are only distributed in container form or are otherwise unsuited to natively run in an HPC environment. The users served by the Oak Ridge Leadership Computing Facility are no exception. We go over the past and current containerization offerings at the Oak Ridge Leadership Computing Facility, mainly focusing on the Summit supercomputer. We arrive at using a combination of Podman and Singularity to allow users to build and run containers directly on Summit, without requiring external resources or hardware for any step of the process. We look at a couple of projects running on Summit that greatly benefited from being able to use containers on Summit. And we compare benchmarks running natively and in containers on Summit at different scales, observing minimal performance difference and consistent behavior across all tests.

Abraham, Subil↗
NASA NTRS2018

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

multi-scale modeling↗
DOE OSTI2021

Developing and testing capabilities for simulating cases with heterogeneous land/water surfaces in a novel atmospheric large eddy simulation code

Large eddy simulations (LES) are the primary computational tool used to simulate high Reynolds number three-dimensional turbulent flows. In the context of earth system sciences, particularly atmospheric science, LES are uniquely able to resolve the scales of atmospheric motion that are key for building process-level understanding of boundary layer turbulence, atmosphere-surface interaction, clouds, and cloud-aerosol-chemistry interaction, and are a core limited-area modeling capability. Increasing demands are being placed on LES code bases as growing high performance computing resources allow LES to address a wider range of scientific problems. In addition, LES are emerging as a source of high-quality machine learning training data. These demands necessitate an agile and extensible code base that allows the model to quickly adapt to emergent needs. However, LES have largely relied on legacy Fortran code bases that lack flexibility. A new, Python-based LES capability called Predicting INteractions of Aerosol and Clouds in Large Eddy Simulation (PINACLES) has been developed as part of the Department of Energy’s Earth System Model Development (ESMD) program area’s Enabling Aerosol-cloud interactions at Global convection-permitting scalES (EAGLES) project. PINACLES was developed from the ground up with a philosophy of maximizing scientific throughput, by attempting to optimize for both model throughput and software extensibility. The initial development of PINACLES delivered a state-of-the-art idealized LES capability solving the non-hydrostatic anelastic equations of motion with doubly periodic boundary conditions and idealized homogenous surface boundary conditions. Here we provide a final report on the outcomes of a fiscal year 2021 Seed Laboratory Directed Research Project that extended PINACLES in two key ways. First, PINACLES was coupled to a state-of-the-art land surface model enabling it to simulate spatially inhomogeneous land-atmosphere interactions that are known to control key atmospheric processes. Second, the dynamical core of PINACLES was modified to permit non-periodic boundary conditions. This model enhancement enables simulation of realistic cases with boundary conditions prescribed from atmospheric reanalysis and enables nested simulations conducted on a hierarchy of computational domains with increasing resolution. Together, these extensions to PINACLES make it a formidable modeling capability and expand its potential application to diverse components of DOE’s atmospheric science portfolio.

42 ENGINEERING↗
DOE OSTI2025

Investigation into Scalable and Detection-Enhanced Satellite Conjunction Assessment

Imaging opportunities (viewable conjunctions) of Resident Space Objects (RSOs) by satellites are not continuously discovered. We propose to continuously produce and report viewable conjunctions among objects in orbit. Viewable conjunctions are events in space and time when a satellite may favorably view a Resident Space Object (RSO). Favorability is defined by a set of constraints, e.g., solar illumination, distance between observer and target, orbital location for viewable event. Computing viewable conjunctions requires calculation of orbital propagation while considering constraints based on the state vectors of position, velocity, with covariance for both satellite and RSO. We propose two parallel lanes of effort: acceleration and research. The objective of acceleration is to avoid missed opportunities and reduce latency for satellite maneuver requests through continuous prediction and reporting of viewable conjunctions. The effort will begin by deploying currently available software on dedicated systems and continue with optimizing the code for high performance computing hardware. The research lane aims to expand RSO inspection and modeling capabilities. Among our current research ideas are spectral characterization of RSO materials and planning multiple observations to recover RSO 3D form. Computing resources at Oak Ridge National Laboratory (ORNL) are available for the acceleration work. Laika, Maxar conjunction prediction dashboard software, and Bluesim, Maxar orbital propagation software, are expected to be the first software in the acceleration lane. Laike and Bluesim are to be provided by the sponsor, and output will be made accessible through its dashboard. Deliverables will follow a gated schedule to the sponsor. ORNL will provide progressively more robust viewable conjunction assessments from both modelled and actual ephemerides.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Automated Model for Improved Mapping of Country-Scale High-Resolution Coastal Bathymetry

Accurate and up-to-date maps of coastal bathymetry are critical for a variety of sectors from vessel navigation to port construction and are increasingly vital to inform coastal infrastructure management amid accelerating sea-level rise and more frequent and severe storm-surge events. The primary challenges to accurate and efficient bathymetric mapping from optical remote sensing are: accurately modeling light attenuation in both the atmosphere and water column; and inefficient data processing pipelines for highresolution satellite imagery. To address the effects of light attenuation within the water-column we have developed a novel physics-based bathymetry model that accounts for variations in water-column inherent optical properties on a pixel-by-pixel basis in optically-shallow aquatic environments, which represents a major advancement. For applications to satellite imagery, we have developed a software package that automatically applies the robust 6S atmospheric correction algorithm, estimates the bottom depth from the physics-based bathymetry model, which corrects for attenuation by suspended particulate matter and colored dissolved organic matter in the water column on a pixel-by-pixel basis, and leverages highperformance computing for rapid application to region-scale (e.g., CONUS) 2-meter resolution imagery datasets. Our approach is tailored to sensors that collect data at two-meter resolution with high return times for frequent updates. We mapped 591 WorldView satellite images for Florida, North Carolina, and Alaska and validated the maps against LiDAR-derived bathymetry data. Results show median RMSE of 1.75, 1.59, and 2.67 meters, respectively. By combining the strengths of Oak Ridge National Laboratory in high-performance computing and remote-sensing science with the water-column modeling expertise of Scripps Institution of Oceanography we advance the state of bathymetric mapping capability.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1988

Optimization of large matrix calculations for execution on the Cray X-MP vector supercomputer

A considerable volume of large computational computer codes were developed for NASA over the past twenty-five years. This code represents algorithms developed for machines of earlier generation. With the emergence of the vector supercomputer as a viable, commercially available machine, an opportunity exists to evaluate optimization strategies to improve the efficiency of existing software. This result is primarily due to architectural differences in the latest generation of large-scale machines and the earlier, mostly uniprocessor, machines. A sofware package being used by NASA to perform computations on large matrices is described, and a strategy for conversion to the Cray X-MP vector supercomputer is also described.

Hornfeck, William A.↗
NASA NTRS1989

The role of graphics super-workstations in a supercomputing environment

A new class of very powerful workstations has recently become available which integrate near supercomputer computational performance with very powerful and high quality graphics capability. These graphics super-workstations are expected to play an increasingly important role in providing an enhanced environment for supercomputer users. Their potential uses include: off-loading the supercomputer (by serving as stand-alone processors, by post-processing of the output of supercomputer calculations, and by distributed or shared processing), scientific visualization (understanding of results, communication of results), and by real time interaction with the supercomputer (to steer an iterative computation, to abort a bad run, or to explore and develop new algorithms).

Levin, E.↗