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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26

In‐memory integration of existing software components for parallel adaptive unstructured mesh workflows

Summary Reliable mesh‐based simulations are needed to solve complex engineering problems. Mesh adaptivity can increase reliability by reducing discretization errors but requires multiple software components to exchange information. Often, components exchange information by reading and writing a common file format. This file‐based approach becomes a problem on massively parallel computers where filesystem bandwidth is a critical performance bottleneck. Our approach using data streams and component interfaces avoids the filesystem bottleneck. In this paper, we present these techniques and their use for coupling mesh adaptivity to the PHASTA computational fluid dynamics solver, the Albany multi‐physics framework, and the Omega3P linear accelerator frequency analysis applications. Performance results are reported on up to 16,384 cores of an Intel Knights Landing‐based system.

Smith, Cameron W.↗

KIVA Software

KIVA is a family of Fortran-based Computational Fluid Dynamics (CFD) software that predicts complex multi-species multi-phase turbulent fuel and air flows. KIVA models all engine combustion processes with models for spray, soot formation, spark ignition, and reactive chemistry (including pollutantformation processes). Employing KIVA software helps to optimize internal combustion engine processes, including diesel engines, for higher efficiency and lower emissions. KIVA engine modeling routines such as spray and core CFD Arbitrary Lagrangian-Eulerian (ALE) algorithms are now ubiquitous in the industry of engine code simulators. In addition, many engineers and researchers have made modifications to or enhanced our routines to address specific problems in engine designs.

20 FOSSIL-FUELED POWER PLANTS↗

Sensitivity Analysis of Wind Plant Performance to Key Turbine Design Parameters: A Systems Engineering Approach; Preprint

This paper introduces the development of a new software framework for research, design, and development of wind energy systems which is meant to 1) represent a full wind plant including all physical and nonphysical assets and associated costs up to the point of grid interconnection, 2) allow use of interchangeable models of varying fidelity for different aspects of the system, and 3) support system level multidisciplinary analyses and optimizations. This paper describes the design of the overall software capability and applies it to a global sensitivity analysis of wind turbine and plant performance and cost. The analysis was performed using three different model configurations involving different levels of fidelity, which illustrate how increasing fidelity can preserve important system interactions that build up to overall system performance and cost. Analyses were performed for a reference wind plant based on the National Renewable Energy Laboratory's 5-MW reference turbine at a mid-Atlantic offshore location within the United States.

17 WIND ENERGY↗

Developing and Managing Data Acquisition Software Using Spack

The Data Acquisition systems of particle physics experiments regularly push the boundaries of high-throughput computing, demanding low-latency collection of data from thousands of devices, collating data into time-sliced events, processing these events and making trigger decisions, and writing the selected data streams to disk. To accomplish these tasks, the DAQ Engineering and Operations department at Fermilab leverages multiple software libraries and builds reusable DAQ frameworks on top. These libraries must be delivered in well-defined bundles and are thoroughly tested for compatibility and functionality before being deployed to live detectors. We have several techniques used to ensure that a consistent set of dependencies can be delivered and re-created at need. We must also support active development of DAQ software components, ideally in an environment as close as possible to that of the detectors. This development often occurs across multiple packages which have to be built in concert and features tested in a consistent and reproducible manner. I will present our scheme for accomplishing these goals using Spack environments, bundle packages, and Github Actions-based CI.

Flumerfelt, Eric [Fermilab]↗

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments— including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers—is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.

computational science and engineering↗

Digital Engineering & Data Acquisition

This is an Intern Poster submission regarding my research in the digital engineering team. My task was to create a software adapter to communicate between a data acquisition system (LabVIEW) and a data warehouse (Deep Lynx) as described in the poster.

99 GENERAL AND MISCELLANEOUS↗

Development of Updated ABsorption SIMulation Software (ABSIM)

ABsorption SIMulation, ABSIM, was developed for the simulation of absorption systems by The Oak Ridge National Laboratory during 1980s and 1990s. ABSIM provides a platform for users to investigate various cycle configurations and working fluids, to calculate their operating parameters, to predict their performance, and to compare them with each other on a uniform basis. ABSIM is indeed a very useful and accurate tool for researchers to investigate various absorption systems. However, it has not been well maintained: it is incompatible with recent operating systems; the interface needs improved user-friendliness, and the system needs better parameter setting and debugging tools to help achieve convergence. Therefore, it is highly needed to update and improve ABSIM. The paper presents recent efforts to improve ABSIM s compatibility with current operating systems, user interface, and analysis capabilities. The paper details the features and functions of the newly updated ABSIM software. The new ABSIM still uses the previously validated calculation engine of the old ABSIM. The new graphic user interfaces (GUI) were developed in Qt, which is an open source license GUI software based on C++. XML was used as the database for data storage in the new ABSIM. The new ABSIM has been designed to be easily learned and used. It has enhanced editing and construction functions, plus enhanced analysis features including parametric tables, plotting, property plots, and master panels for debugging. A single effect water/LiBr absorption system is used as a case study in this paper to illustrate the features, capabilities, and functions of the new ABSIM. This case study was actually an example system available in the old ABSIM. The new version of ABSIM will be continuously developed to include additional subroutines for the components in liquid desiccant systems. The new ABSIM will be available to public for free. The ultimate goal of the new ABSIM is to allow it to become a simulation platform for both absorption heat pump and liquid desiccant systems.

ABSIM↗

Block-oriented modeling of superstructure optimization problems

We present a novel software framework for modeling large-scale engineered systems as mathematical optimization problems. A key motivating feature in such systems is their hierarchical, highly structured topology. Existing mathematical optimization modeling environments do not facilitate the natural expression and manipulation of hierarchically structured systems. Rather, the modeler is forced to "flatten" the system description, hiding structure that may be exploited by solvers, and obfuscating the system that the modeling environment is attempting to represent. To correct this deficiency, we propose a Python-based "block-oriented" modeling approach for representing the discrete components within the system. Our approach is an extension of the Pyomo library for specifying mathematical optimization problems. Through the use of a modeling components library, the block-oriented approach facilitates a clean separation of system superstructure from the details of individual components. This approach also naturally lends itself to expressing design and operational decisions as disjunctive expressions over the component blocks. By expressing a mathematical optimization problem in a block-oriented manner, inherent structure (e.g., multiple scenarios) is preserved for potential exploitation by solvers. In particular, we show that block-structured mathematical optimization problems can be straightforwardly manipulated by decomposition-based multi-scenario algorithmic strategies, specifically in the context of the PySP stochastic programming library. We illustrate our block-oriented modeling approach using a case study drawn from the electricity grid operations domain: unit commitment with transmission switching and N - 1 reliability constraints. Finally, we demonstrate that the overhead associated with block-oriented modeling only minimally increases model instantiation times, and need not adversely impact solver behavior. (C) 2013 Elsevier Ltd. All rights reserved.

Friedman, Z↗

MBX: A many-body energy and force calculator for data-driven many-body simulations

Many-Body eXpansion (MBX) is a C++ library that implements many-body potential energy functions (PEFs) within the “many-body energy” (MB-nrg) formalism. MB-nrg PEFs integrate an underlying polarizable model with explicit machine-learned representations of many-body interactions to achieve chemical accuracy from the gas to the condensed phases. MBX can be employed either as a stand-alone package or as an energy/force engine that can be integrated with generic software for molecular dynamics and Monte Carlo simulations. MBX is parallelized internally using Open Multi-Processing and can utilize Message Passing Interface when available in interfaced molecular simulation software. In this study, MBX enables classical and quantum molecular simulations with MB-nrg PEFs, as well as hybrid simulations that combine conventional force fields and MB-nrg PEFs, for diverse systems ranging from small gas-phase clusters to aqueous solutions and molecular fluids to biomolecular systems and metal-organic frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impacts of Modern IT on LCLS-II Experiment Control Systems

Modern information technology (IT) is a broad term with vague and somewhat arbitrary boundaries which can depend on any given novice or subject matter expert’s notional understanding. For the purposes of this article, IT can be understood as standards in communication, computational power, and storage. Additionally, impacts of modern IT extend beyond its products of hardware and software to include associated work practices and engineering processes.

97 MATHEMATICS AND COMPUTING↗

Design Analysis Kit for Optimization and Terascale Applications 6.0

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

Source record↗

ExaMPM

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basic MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.

Slattery, StuartR↗

Digital Image Correlation Engine v.2.0

DICe is a 2D and stereo image correlation software package that determines motion and deformation of objects from sequences of digital images.

Turner, DanielZ.↗

AIRES-NODE

This software package performs time series forecasting for engineering systems using neural controlled differential equations. Neural controlled differential equations are continuous time analogues to recurrent neural networks. AIRES-NODE is particularly well suited for dynamic systems which are subject to external forcing terms and time-dependent boundary conditions. AIRES-NODE provides an encoder-decoder architecture which allows for variable-length forecasts to be made and is not limited to a fixed time step size when forecasting. Additionally, by utilizing a novel combination of a variational autoencoder and neural controlled differential equations, the AIRES-NODE package is capable of producing probabilistic future forecasts.

Gurecky, William [Oak Ridge National Laboratory (O↗

Uniform Field Electrode Generator

SAND2025-03788O Uniform Field Electrode Generator is a user-friendly tool designed to create uniform electric field electrodes, essential for high voltage applications. By generating electrodes with precise dimensions, it ensures a consistent electric field across their surfaces. This software is particularly beneficial for researchers and engineers working on projects like closing switches and studying power flow in advanced systems, such as the Z machine. Its unique approach simplifies the design process, making it accessible for users without technical expertise, while enhancing the efficiency and effectiveness of their electrical applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mason, Tyler [Sandia National Lab. (SNL-CA), Liver↗

User guidelines and best practices for CASL VUQ analysis using Dakota.

Sandia's Dakota software (available at http://dakota.sandia.gov) supports science and engineering transformation through advanced exploration of simulations. Specifically it manages and analyzes ensembles of simulations to provide broader and deeper perspective for analysts and decision makers. This enables them to enhance understanding of risk, improve products, and assess simulation credibility. This manual offers Consortium for Advanced Simulation of Light Water Reactors (LWRs) (CASL) partners a guide to conducting Dakota-based VUQ studies for CASL problems. It motivates various classes of Dakota methods and includes examples of their use on representative application problems. On reading, a CASL analyst should understand why and how to apply Dakota to a simulation problem. This SAND report constitutes the product of CASL milestone L3:VUQ.V&V.P8.01 and is also being released as a CASL unlimited release report with number CASL-U-2014-0038-000.

97 MATHEMATICS AND COMPUTING↗

Borrego springs microgrid demonstration project

SDG&E has been developing and implementing the foundation for its Smart Grid platform for three decades – beginning with its innovations in automation and control technologies in the 1980s and 1990s, through its most recent Smart Meter deployment and re-engineering of operational processes enabled by new software applications in its OpEx 20/20 (Operational Excellence with a 20/20 Vision) program. SDG&E’s Smart Grid deployment efforts have been consistently acknowledged by industry observers. SDG&E’s commitment and progress has been recognized by IDC Energy Insights and Intelligent Utility Magazine as the nation’s “Most Intelligent Utility” for three consecutive years, winning this award each year since its inception. SDG&E also received the “Top Ten Utility” award for excellence in Smart Grid development from GreenTech Media.

24 POWER TRANSMISSION AND DISTRIBUTION↗