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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evaluation of Portable Acceleration Solutions for LArTPC Simulation Using Wire-Cell Toolkit

The Liquid Argon Time Projection Chamber (LArTPC) technology plays an essential role in many current and future neutrino experiments. Accurate and fast simulation is critical to developing efficient analysis algorithms and precise physics model projections. The speed of simulation becomes more important as Deep Learning algorithms are getting more widely used in LArTPC analysis and their training requires a large simulated dataset. Heterogeneous computing is an efficient way to delegate computationally intensive tasks to specialized hardware. However, as the landscape of compute accelerators quickly evolves, it becomes increasingly difficult to manually adapt the code to the latest hardware or software environments. A solution which is portable to multiple hardware architectures without substantially compromising performance would thus be very beneficial, especially for long-term projects such as the LArTPC simulations. In search of a portable, scalable and maintainable software solution for LArTPC simulations, we have started to explore high-level portable programming frameworks that support several hardware backends. In this paper, we present our experience porting the LArTPC simulation code in the Wire-Cell Toolkit to NVIDIA GPUs, first with the CUDA programming model and then with a portable library called Kokkos. Preliminary performance results on NVIDIA V100 GPUs and multi-core CPUs are presented, followed by a discussion of the factors affiecting the performance and plans for future improvements.

Yu, Haiwang↗
DOE OSTI2023

KinCat v.1.0

SAND2024-02099O The software is designed to allow researchers to perform kinetic Monte Carlo (KMC) simulations of catalytic reactions on a 2D lattice. The code is written efficiently to run on a variety of shared memory computing architectures (e.g. GPU, multi-core) and to natively express the full complexity of lateral interactions on reaction rates. The software allows researchers to perform KMC simulations of catalytic reactions on a 2D lattice. It uses parallel shared-memory computing architectures to reduce run-times and allows for simultaneous simulation of multiple independent runs. 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.

Najm, Habib↗
DOE OSTI2024

Impact of Biofouling on Point Absorber Wave Energy Converter Performance and Control

Biofouling is a well-documented problem in naval engineering, but little is known about its effect on wave energy converter (WEC) performance. In this study, the software WEC-Sim is used to simulate the performance of a point absorber WEC that has been biofouled by “hard” species (e.g., mussels, barnacles) to varying degrees. Specifically, biofouling is assumed to change the nonlinear drag forces acting on the WEC, which have quantifiable effects on key performance characteristics such as optimal damping conditions, power, peak displacement, and peak velocity. The results of this analysis are then used to discuss strategies for WEC control as it relates to biofouling. Furthermore, the results show that average power production can decrease by as much as 15% with heavy biofouling and require an adjustment of the optimal control law by up to 20%.

Biofouling↗
DOE OSTI2021

ExaWorks: Workflows for Exascale

Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and integrations, however, are difficult to achieve due to challenges of coordination and deployment of heterogeneous software components on diverse and massive platforms. We present the ExaWorks project, which can address many of these challenges: ExaWorks is leading a co-design process to create a workflow Software Development Toolkit (SDK) consisting of a wide range of workflow management tools that can be composed and interoperate through common interfaces. We describe the initial set of tools and interfaces supported by the SDK, efforts to make them easier to apply to complex science challenges, and examples of their application to exemplar cases. Furthermore, we discuss how our project is working with the workflows community, large computing facilities as well as HPC platform vendors to sustainably address the requirements of workflows at the exascale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

VERAView User's Manual

VERAView has been developed as an interactive graphical interface for the visualization and engineering analyses of output data from VERA. The Python-based software is easy to install, intuitive to use, and provides instantaneous 2D and 3D images, 1D plots, and alpha-numeric data from VERA multi-physics simulations. This document provides a brief overview of the software and some description of the major features of the application, including examples of each of the encapsulated “widgets” that have been implemented thus far. VERAView is still under major development and large changes in the software and this document are still anticipated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

AI-assisted detector design for the EIC (AID(2)E)

Artificial Intelligence is poised to transform the design of complex, large-scale detectors like ePIC at the future Electron Ion Collider. Featuring a central detector with additional detecting systems in the far forward and far backward regions, the ePIC experiment incorporates numerous design parameters and objectives, including performance, physics reach, and cost, constrained by mechanical and geometric limits. This project aims to develop a scalable, distributed AI-assisted detector design for the EIC (AID(2)E), employing state-of-the-art multiobjective optimization to tackle complex designs. Supported by the ePIC software stack and using G EANT 4 simulations, our approach benefits from transparent parameterization and advanced AI features. The workflow leverages the PanDA and iDDS systems, used in major experiments such as ATLAS at CERN LHC, the Rubin Observatory, and sPHENIX at RHIC, to manage the compute intensive demands of ePIC detector simulations. Tailored enhancements to the PanDA system focus on usability, scalability, automation, and monitoring. Ultimately, this project aims to establish a robust design capability, apply a distributed AI-assisted workflow to the ePIC detector, and extend its applications to the design of the second detector (Detector-2) in the EIC, as well as to calibration and alignment tasks. Additionally, we are developing advanced data science tools to efficiently navigate the complex, multidimensional trade-offs identified through this optimization process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

High Throughput Computational Framework of Materials Properties for Extreme Environments

This project aims to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach is to develop and integrate high throughput first-principles calculations in combination with machine learning (ML) methods, perform high throughput CALPHAD (calculations of phase diagrams) modeling, and carry out finite element method (FEM) simulations. Relevant to high temperature service in fossil power system, nickel-based superalloys such as Inconel 740 and Haynes 282 as well as the associated (Ni-Cr-Co)-Al-C-Fe-Mn-Mo-Nb-Si-Ti system, were investigated. The present framework was built on the concept of phase-based property data, in which properties of individual phases are modeled as a function of internal and external independent variables. This project established an open-source infrastructure with the following capabilities: (1) High throughput implementation of first-principles calculations at finite temperatures and variable compositions using both accurate phonon calculations and the efficient Debye model for thermodynamic properties, elastic constants, diffusion coefficients, vacancy formation, stacking and twin faults, and dislocation mobility; i.e., using the developed code DFTTK; (2) Machine learning capabilities to predict the above properties so that the number of first-principles calculations can be significantly reduced; e.g., using the developed code SIPFENN; (3) High throughput CALPHAD modeling of the above properties as a function of temperature and composition using our unique capability based on ESPEI and PyCalphad; (4) New capabilities to predict the stress-strain behavior of individual phases; and (5) New models for tensile strength prediction in common FEM software with the crystal plasticity finite element simulations (CPFEM).

, Ni-based superalloys↗
DOE OSTI2020

URBANopt: An Open-Source Software Development Kit for Community and Urban District Energy Modeling: Preprint

Urban building modeling tools are developing rapidly; these tools use emerging simulation workflows for specific urban environmental design tasks, such as assessing the impacts of energy efficiency technologies at a district scale. However, with the emergence of new environmental design tasks, addressing all possible use cases and tasks is challenging and cannot be covered by a single tool. Urban-scale analysis at this level of complexity often requires linking multiple emerging tools, rather than using a single tool, to adequately evaluate a variety of possible fields in urban environmental design. To achieve this, flexible platforms are needed to support multiple input formats (e.g., geometric and non-geometric building properties), enabling the mapping of such inputs to underlying simulation engines. This paper provides an overview of the open-source URBANopt Software Development Kit (SDK) for modeling high-performance buildings and energy systems at a district scale. URBANopt's flexible SDK is composed of several modules that can be customized to integrate with other tools and generate new workflows to perform urban environmental design tasks, such as capturing interactions between individual buildings, district energy systems, distributed energy resources, and the electric distribution grid. We describe the functionality of the core SDK modules in URBANopt (called Core Gem, GeoJSON Gem, and Scenario Gem) and discuss the flexibility of these modules as a means of integration with a variety of tools. We also document and demonstrate technical details of writing and combining new modules to create customized workflows. Finally, we present a case study that uses the URBANopt SDK to model a hypothetical mixed-use urban project and simulate various scenarios to meet district energy performance goals.

buildings↗
DOE OSTI2024

Critical design load case fatigue and ultimate failure simulation for a 10-m H-type vertical-axis wind turbine

While previous studies investigating critical VAWT design load cases have focused on large and relatively flexible Darrieus designs, the bulk of current commercial products seeking certification fall in the relatively small, stiff, and H-type configuration, such as the XFlow Energy Corporation turbine that this study compares against. Understanding the critical design load case impacts for both fatigue and ultimate failure for this size and type of VAWT are imperative for certification. The abil

Brownstein, Ian↗
DOE OSTI2020

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Understanding Bifacial PV Modeling: Raytracing and View Factor Models

As part of the PV Magazine Webinar 'View-factor vs. ray tracing - which bifacial modelling techniques should you use?,' the second part lead by NREL will explore the different rear-irradiance calculation software, which fall into two categories: view-factor and ray-tracing models. View factor models assume isotropic scattering of reflected rays, allowing for calculation of irradiance by integration. Due-diligence software such as PVSyst or SAM use the view-factor model. Ray-tracing models simulate multipath reflection and absorption of individual rays entering a scene. Raytracing software such as bifacial_radiance, which is the only available open-source toolkit, offers the possibility of reproducing complex scenes, including shading or finite-system edge effects. This can be useful to evaluate specific system geometries, shading and obstructions, areas of different albedo and electrical mismatch, all topics of interest to the prediction of bifacial performance. Model agreement for view factors and bifacial_radiance software is improving and has been shown to be between 2% (absolute) when compared with measured results.

14 SOLAR ENERGY↗
DOE OSTI2023

New Dimensions in the Theory of Excited States and X-ray Spectra (Final Report)

This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Multiple social platforms reveal actionable signals for software vulnerability awareness: A study of GitHub, Twitter and Reddit

Software vulnerabilities are flaws in computer systems that leave users open to attack. In many cases, these vulnerabilities go unnoticed and remain unresolved in codebases. Thus, awareness of software vulnerabilities among the public is crucial to ensure effective cybersecurity practices, the development of high quality software, and ultimately national security. This awareness can be better understood by studying the spread and evolution of software vulnerability discussions in online communities. This work is the first to evaluate and contrast how discussions about software vulnerabilities spread on three social platforms -- Twitter, GitHub, and Reddit. To lay the groundwork, we showcase a novel fundamental framework for measuring information spread that identifies the spread mechanisms and observables across platforms, the units of information, and the groups of measurements that can be applied to focus on a specific phenomena e.g., information cascades. We then analyze and contrast social network topologies for three example social networks and measure the scale and speed of the spread of discussion of specific vulnerabilities to understand how far and how widely they spread, how many users participate in discussions, and the duration of their spread. To demonstrate the awareness of more impactful software vulnerabilities, a subset of our analysis focuses on vulnerabilities targeted during recent major cyber attacks as well as vulnerabilities exploited by advanced persistent threat groups. We discover that usually, vulnerability discussions start on GitHub, before occurring on Twitter and Reddit. While studying how some user-level and content-level characteristics influence vulnerability spread, we observe that Twitter discussions started by users predicted to be humans have larger size, breadth, depth, adoption rate, lifetime, and structural virality compared to those started by users predicted to be bots. On Reddit, we contrast the differences in thread structure that originate from posts with positive, negative and neutral polarity. We find that posts that are positive have larger, deeper and wider discussions compared to negative and neutral posts. We anticipate the results of our analysis to not only increase the understanding of software vulnerability awareness but also inform models for simulating information spread across multiple social environments online.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

ONIX: An open-source depletion code

Open Source software enables innovative, community-based software development. ONIX brings this concept to the field of depletion calculations. It is an open-source depletion software to be used for nuclear reactor simulations, for fissile material production analysis as well as for nuclear arms control applications. ONIX provides a module to solve the depletion equation using a Chebyshev Rational Approximation Method. For the generation of one-group cross sections, it includes a coupling interface for the open-source neutron transport code, OpenMC, as well as a module to read pre-computed values in a stand-alone mode. ONIX has special features to optimize nuclear data libraries, to update isomeric branching ratio during burnup, and to support automation of simulations for nuclear archaeology. In conclusion, ONIX has been validated against results from numerical and experimental benchmarks, and its results agree with other methods within expected error ranges.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Design and dispatch optimization of packaged ice storage systems within a connected community

The traditional implementation of cool thermal energy storage (CTES) must be reimagined within the context of a dynamic grid and smart buildings operating as connected communities. As most buildings do not operate central chillers or connect to district cooling loops, this necessitates a broader use of packaged CTES. Our objective is to begin answering the question of how such packaged CTES should be implemented within a connected community. We do so by presenting a simulation–optimization workflow employing building energy modeling software and a mixed-integer linear program to design and dispatch a packaged CTES technology to achieve minimum total annual cost. We demonstrate this methodology on a seven-building case study using current utility rates and find that total annual cooling energy costs can be reduced by 17.8% compared to baseline, after accounting for the cost of storage. We perform three parametric sensitivity studies to evaluate modeling assumptions and obtain the prioritization of storage procurement as a function of annualized life-cycle cost of storage. We find that a community optimization approach provides significantly different results than individual building optimizations and provides greater savings compared to baseline.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Fidelity Comparison of Time-Bin and Fock State Encoding in Hybrid Quantum Systems Under Channel and Transduction Effects

Future quantum networks are expected to integrate a heterogeneous combination of quantum systems, owing to the diverse advantages offered by different physical platforms in terms of scalability, coherence times, and interfacing capabilities. Within the context of this emerging quantum communication paradigm, this paper presents an analytical comparison of two photonic encoding schemes—time-bin and Fock state (single rail)—in hybrid quantum systems where flying qubits are entangled with stationary matter qubits. We evaluate their resilience against fiber channel and quantum transduction effects by calculating the fidelity of the final states relative to their ideal forms. Employing the characteristic function approach, we derive analytical fidelity expressions and investigate their dependence on parameters such as transmissivity, noise levels, fiber length, and source generation success probability. Additionally, we simulate the scenario with a dedicated QuTiP software implementation to verify the validity of the theoretical models. Our findings reveal that due to its inherent single-mode structure, the Fock state encoding consistently outperforms time-bin encoding in fidelity, as this structure significantly minimizes susceptibility to losses compared to the two-mode nature of the time-bin scheme. This analysis offers valuable insights for future hybrid quantum communication and information processing applications.

Fiorini, Francesco [Pisa U.]↗
DOE OSTI2020

Coupled Electro-Thermal Analysis of Permanent Magnet Synchronous Motor for Electric Vehicles

Permanent magnet synchronous motors (PMSM) are extensively used in electric vehicles. However, high internal heat generation and inefficient heat dissipation often limit the operational reliability, and longevity of the PMSM. Therefore, proper quantification of heat generation in electric motor and advanced embedded motor cooling techniques remain topics of immense interest. In order to accurately predict electro-magnetic performance, i.e., efficiency, component-wise heat losses and the corresponding temperature distribution of a jacket cooled machine, this paper presents a two-way iteratively coupled electro-thermal modeling framework. Finite element based software Motor-CAD has been utilized for electro-magnetic performance calculation of BMW i3 PMSM. Finite volume based computational fluid dynamics/heat transfer (CFD/HT) software ANSYS® FLUENT® has been employed to simulate the temperature distribution of the PMSM, using the electro-magnetic losses as heat input. Computed heat losses, stator, winding, rotor, and magnet temperatures are utilized as coupling parameters between the electro-magnetic and thermal models. A conventional one-way coupling algorithm has also been developed and compared to the newly proposed two-way coupling algorithm. Numerical results confirm that at high current density, one-way coupling algorithm significantly over-predicts the motor temperature compared to the two-way algorithm. A comprehensive analysis has been carried out to characterize the influences of current density, speed, and forced convection heat transfer coefficient on the heat losses, overall efficiency, and maximum temperature of the PMSM. Lastly, an efficiency map has been interpreted from the coupled electro-magnetic simulation.

42 ENGINEERING↗
DOE OSTI2022

Learning Planar Ising Models Software

Learning Planar Ising Models is a software package written in Matlab for learning relationships among variable in a dataset using graphical models. The software package implements a generally-applicable algorithm for learning planar Ising models from any multivariate dataset. The code provides an algorithm for learning the best planar Ising model to approximate an arbitrary collection of binary random variables (possibly from sample data). Given the set of all pairwise correlations among variables, we select a planar graph and optimal planar Ising model defined on this graph to best approximate that set of correlations. The software includes demonstrations of the algorithm in simulations and for applications on publicly available datasets. Details of the algorithm, demonstration simulations, and applications are given in Johnson, et al; 2016. Reference: Johnson, J. K., Oyen, D., Chertkov, M., and Netrapalli, P. (2016). Learning planar Ising models. Journal of Machine Learning Research.

Oyen, Diane↗