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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The effects of heat treatment on the response of WE43 Mg alloy: crystal plasticity finite element simulation and SEM-DIC experiment

The present report addressed the effects of heat treatment on the mechanical response of a WE43 Mg alloy using an integrated framework of SEM-DIC experiment and CPFE simulation. Both macroscopic responses including yield strength, ultimate strength, ductility, and microscopic responses, including local displacement and strain maps, were experimentally investigated. The focus of this work is to use the CPFE simulation as an integrated computational tool to study the effects of heat treatment. The CPFE framework was evaluated using the local fields of displacement and strain obtained from the SEM-DIC experiment rather than the conventional scheme of using macroscopic responses at different loading directions. Subsequently, the information which is available using CPFE, such as the critical resolved shear stress (CRSS) and relative slip activity, was used to study the effects of heat treatment on the response of WE43 Mg alloy. The contributions of different strengthening mechanisms on the CRSS were addressed. The results show that effects of heat treatment can be captured using the predominant mechanisms of the grain size effect and the influence of precipitates. Finally, it has been shown that classical Hall-Petch in which one constant can capture the size effects, should be modified. To do so, each deformation mode should have a unique Hall-Petch constant, which are calculated here for the WE43 Mg alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Probing the Response of Tropical Deep Convection to Aerosol Perturbations Using Idealized Cloud-Resolving Simulations with Parameterized Large-Scale Dynamics

Abstract A framework is introduced to investigate the indirect effect of aerosol loading on tropical deep convection using three-dimensional limited-domain idealized cloud-system-resolving model simulations coupled with large-scale dynamics over fixed sea surface temperature. The large-scale circulation is parameterized using the spectral weak temperature gradient (WTG) approximation that utilizes the dominant balance between adiabatic cooling and diabatic heating in the tropics. The aerosol loading effect is examined by varying the number of cloud condensation nuclei (CCN) available to form cloud droplets in the two-moment bulk microphysics scheme over a wide range of environments from 30 to 5000 cm−3. The radiative heating is held at a constant prescribed rate in order to isolate the microphysical effects. Analyses are performed over the period after equilibrium is achieved between convection and the large-scale environment. Mean precipitation is found to decrease modestly and monotonically when the aerosol number concentration increases as convection gets weaker, despite the increase in cloud liquid water in the warm-rain region and ice crystals aloft. This reduction is traced down to the reduction in surface enthalpy fluxes as an energy source to the atmospheric column induced by the coupling of the large-scale motion, though the gross moist stability remains constant. Increasing CCN concentration leads to 1) a cooler free troposphere because of a reduction in the diabatic heating and 2) a warmer boundary layer because of suppressed evaporative cooling. This dipole temperature structure is associated with anomalously descending large-scale vertical motion above the boundary layer and ascending motion at lower levels. Sensitivity tests suggest that changes in convection and mean precipitation are unlikely to be caused by the impact of aerosols on cloud droplets and microphysical properties but rather by accounting for the feedback from convective adjustment with the large-scale dynamics. Furthermore, a simple scaling argument is derived based on the vertically integrated moist static energy budget, which enables estimation of changes in precipitation given known changes in surfaces enthalpy fluxes and the constant gross moist stability. The impact on cloud hydrometeors and microphysical properties is also examined, and it is consistent with the macrophysical picture.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Data Management Technology Survey and Recommendation

The Data Management Plan (DMP) document already released describes the architecture and plan for developing the data management framework needed by the Carbon Capture Simulation Initiative (CCSI) toolset. The CCSI toolset includes: experimental data, physical property methods and parameters, empirical correlations, validation data set, models, simulation inputs and outputs, reduced-order models, cost models, risk models, uncertainty estimation, etc. Each tool in the toolset requires and generates data, and the data management system organizes and stores the data. The data management framework will be driven by end-users and interact with CCSI workflow components such as Turbine. This document reports on the technology survey completed as the first step in the Data Management Plan. It also provides recommendations for a path forward based on the survey results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An open-source hybrid unstructured mesh - CAD fusion multiphysics analysis workflow in SALAMANDER

Plasma facing components in fusion devices will endure extreme neutron and heat fluxes. To facilitate their design using simulation tools, the open-source Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX) framework is being developed to model these components with a high-fidelity multi-physics multi-dimensional approach. It can iteratively resolve couplings between all the physics at play, from neutron radiation, to thermomechanics, to near-wall plasma dynamics. This framework is based on the Multiphysics Object Oriented Simulation Environment (MOOSE), which is developed by a collaboration of US National Laboratories since 2008, for advanced nuclear, geomechanics simulations and other applications. FENIX couples numerous simulation tools, including OpenMC, the Tritium Migration Analysis Program v8, the NekRS CFD software, and most MOOSE modules. For the coupling of radiation transport and other physics, FENIX supports a hybrid workflow between Computer Assisted Design (CAD) and unstructured mesh geometries. The CAD can be generated from skinning the unstructured mesh, to enable a coarse geometry for efficient particle transport, but still resolving the local material compositions and temperature gradients. Neutron transport is performed using DAGMC on the CAD, and Cardinal, integrated in FENIX, maps tallied quantities, such as the heat deposition or the tritium generation rates, from a tally volumetric mesh to the other physics’ unstructured mesh. This coupling was exercised on a simplified tokamak geometry, coupling neutron transport with the heat conduction equation, and on a monoblock divertor problem, coupling additionally with tritium migration. Mesh convergence studies highlight the importance of the mapping conservativeness. Coupling with thermo-mechanics is further enabled by the generalization of the approach to moving meshes. The presentation will include these coupled analysis as well as an update on status of the FENIX framework.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Computing the ankle-brachial index with parallel computational fluid dynamics

The ankle-brachial index (ABI), a ratio of arterial blood pressure in the ankles and upper arms, is used to diagnose and monitor circulatory conditions such as coarctation of the aorta and peripheral artery disease. Computational simulations of the ABI can potentially determine the parameters that produce an ABI indicative of ischemia or other abnormalities in blood flow. However, 0- and 1-D computational methods are limited in describing a 3-D patient-derived geometry. Thus, we present a massively parallel framework for computational fluid dynamics (CFD) simulations in the full arterial system. Additionally, using the lattice Boltzmann method to solve the Navier–Stokes equations, we employ highly parallelized and scalable methods to generate the simulation domain and efficiently distribute the computational load among processors. For the first time, we compute an ABI with 3-D CFD. In this proof-of-concept study, we investigate the dependence of ABI on the presence of stenoses, or narrowed regions of the arteries, by directly modifying the arterial geometry. As a result, our framework enables the computation a hemodynamic factor characterizing flow at the scale of the full arterial system, in a manner that is extensible to patient-specific imaging data and holds potential for treatment planning.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Power capture and power take-off load of a self-balanced dual-flap oscillating surge wave energy converter

Wave energy converters are an important part of future renewable energy infrastructure. Predicting their power matrix, capture width ratio, and power take-off loads at a targeted site is required for performance assessment before deployment. Because their testing is very expensive, numerical modeling and simulations play a significant role in those assessments. Linear potential flow theory has limited accuracy under large amplitude wave forcing. More accurate predictions can be obtained by using higher-fidelity models, which are computationally expensive. We present a framework for multi-fidelity numerical simulations to determine the hydrodynamic response, wave capture capability, and power take-off load of a full-scale dual-flap oscillating surge wave energy converter. This design exploits out-of-phase motion by setting the distance between the flaps to half the wavelength of the most occurring wave. The simulations are validated using a 1:10 model experiments in a wave tank. Based on these validations, it was determined that Euler simulations provide an acceptable prediction with 90% reduction in computational time with only 11% error. Utilizing Euler simulations at full-scale, the results demonstrate that the annual electrical energy output is 1.79 GWh under regular wave conditions. Here, one significant improvement over single-flap designs is the capture width ratio which exceeds unity.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Joint ptycho-tomography with deep generative priors

Abstract Joint ptycho-tomography is a powerful computational imaging framework to recover the refractive properties of a 3D object while relaxing the requirements for probe overlap that is common in conventional phase retrieval. We use an augmented Lagrangian scheme for formulating the constrained optimization problem and employ an alternating direction method of multipliers (ADMM) for the joint solution. ADMM allows the problem to be split into smaller and computationally more efficient subproblems: ptychographic phase retrieval, tomographic reconstruction, and regularization of the solution. We extend our ADMM framework with plug-and-play (PnP) denoisers by replacing the regularization subproblem with a general denoising operator based on machine learning. While the PnP framework enables integrating such learned priors as denoising operators, tuning of the denoiser prior remains challenging. To overcome this challenge, we propose a denoiser parameter to control the effect of the denoiser and to accelerate the solution. In our simulations, we demonstrate that our proposed framework with parameter tuning and learned priors generates high-quality reconstructions under limited and noisy measurement data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Demonstration of Load-Follow Operations with Standalone BISON through VERA

As part of the Consortium for Advanced Simulation of Light Water Reactors (CASL), the Virtual Environment for Reactor Applications (VERA) is being developed to provide high-fidelity multiphysics simulations of nuclear reactor cores. VERA contains a number of single physics packages that are coupled together. MPACT is the primary deterministic neutron transport solver, CTF provides thermal hydraulics solutions, and BISON - which is built off of the MOOSE framework - is used for fuel performance simulations. Over the past year, a standalone BISON capability has been developed using a one-way coupling between MPACT/CTF coupling calculations and BISON. This has allowed CASL contributors to gain insight into the fuel performance characteristics while a more tightly coupled methodology between MPACT, CTF, and BISON has been under development. The standalone capability has been used to simulate Watts Bar Unit 1 (WBN1) Cycles 1-3 and to screen for quantities of interest to pellet-clad interaction in Cycles 6-7. The simulation and screening results are presented here. CASL recently partnered with Exelon and the University of Illinois at Urbana Champaign (UIUC) to begin simulating some of Exelon's plants, with particular focus on load-follow operations. In such operations, the power output from the plant will vary based on the demand or anticipated demand at the time. For example, demand is much lower late at night than during the day when people are awake, so it operating the plant at lower power in the evenings could be advantageous. Historically, nuclear power generation has been among the cheapest sources of energy, so most plants in the United States have been operated at full power except for outages and various small scale events. However, in the current economic climate, priorities have changed. A number of questions arise when load-follow operations are considered, particularly with respect to VERA's tools and capabilities. Can the coupled neutronics and thermal hydraulics simulations with MPACT and CTF perform well without substantial convergence issues? Can BISON handle the somewhat rapid power changes present with load-follow? Will clad hoop stresses be alarmingly high as a result of these power changes? This work addresses these questions and demonstrates operations to assess feasibility and robustness before Exelon and UIUC proceed with their simulations using VERA. To demonstrate load-follow capability, two test problems were developed. The first is a single rod that experiences nominal operations during Cycle 1, and then it simulates 18 months of representative load-follow operations in Cycle 2. This single-rod case was used to test the robustness of MPACT, CTF, and BISON on a typical rod. The second problem is a quarter-core model based on WBN1, Cycle 3, with a single month of load-follow operations inserted into the middle of the cycle. This provides better understanding of the stresses to the clad during the numerous power changes. Sections of this article are adapted from the original, full technical report on this capability.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

MOOSE-Workbench integration and MOOSE meshing capability enhancements to facilitate inputs and outputs for multiphysics modeling

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is an open-source framework that supports many of the US Department of Energy’s (DOE’s) Nuclear Energy Advanced Modeling and Simulation (NEAMS) technical areas (TA). These TAs develop and use NEAMS physics and coupling modules in multiple ways to enable the research and development of complex physics models. In addition to the MOOSE framework, the NEAMS Workbench user interface provides a common analysis environment with user-interaction accelerators that streamline the tasks of model creation, review, execution, and out put inspection. In FY 2024, objectives were realized in the MOOSE framework application development support and user-oriented improvements. Application development improvements support both developers and users with an expanded Reactor Module and Mesh System, stateful material property support for mortar contact, and customizable convergence criteria. Additionally, new user-oriented features were implemented in the MOOSE framework language server, including autocompletion snippets, definition from source and find reference navigations, and syntax overrides. Lastly, improvements were made to the input interpreter necessary to support the MOOSE language server and the NEAMS Workbench so that they can interact with syntactically incomplete user inputs. These improvements and more were intended to address stakeholder feedback and improve developer and user ability to conduct advanced nuclear energy modeling and simulation in support of DOE and industry needs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

MOOSE–Workbench Integration and MOOSE Meshing Capability Enhancements to Facilitate Inputs and Outputs for Multiphysics Modeling

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is an open-source framework that supports many of the US Department of Energy’s (DOE’s) Nuclear Energy Advanced Modeling and Simulation (NEAMS) technical areas (TA). These TAs develop and use NEAMS physics and coupling modules in multiple ways to enable the research and development of complex physics models. In addition to the MOOSE framework, the NEAMS Workbench user interface provides a common analysis environment with user-interaction accelerators that streamline the tasks of model creation, review, execution, and output inspection. In FY 2024, objectives were realized in the MOOSE framework application development support and user-oriented improvements. Application development improvements support both developers and users with an expanded Reactor Module and Mesh System, stateful material property support for mortar contact, and customizable convergence criteria. Additionally, new user-oriented features were implemented in the MOOSE framework language server, including autocompletion snippets, definition from source and find reference navigations, and syntax overrides. Lastly, improvements were made to the input interpreter necessary to support the MOOSE language server and the NEAMS Workbench so that they can interact with syntactically incomplete user inputs. These improvements and more were intended to address stakeholder feedback and improve developer and user ability to conduct advanced nuclear energy modeling and simulation in support of DOE and industry needs.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Kinetic Separation of Siloxanes in Metal–Organic Frameworks

We present an in silico assessment of metal–organic frameworks (MOFs) for the kinetic separation of linear and cyclic siloxanes. We employed molecular dynamics simulations investigating both rigid and flexible 1D MOF frameworks to identify a specific range of pore parameters that enables the diffusion of linear siloxanes but leads to slow diffusion of cyclic siloxanes. We then extended our analysis to flexible 3D MOFs to select adsorbents for the kinetic separation of cyclic and linear siloxanes. Based on synthesizability metrics we identified four 3D MOFs capable of discriminating between cyclic and linear siloxanes. One of the MOFs with structure code WIYFAM stood out with the ability to distinguish between cyclic and linear siloxanes and facilitate the diffusion of all linear siloxanes investigated in this study. One of the other MOFs, IRMOF-6, is found to be capable of not only discriminating between cyclic and linear siloxanes, but even between shorter and longer linear siloxanes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Asynchronous in situ connected-components analysis for complex fluid flows

Fluid flow in porous media is at the heart of problems such as groundwater contamination and carbon sequestration, and presents an important challenge for scientific computing. For this class of problem, large three-dimensional simulations are performed to advance scientific inquiry. On massively parallel computing systems, the volume of data generated by such approaches can become a productivity bottleneck if the raw data generated from the simulation is analyzed in a post-processing step. We present a physics-based framework for in situ data reduction that is theoretically grounded in multiscale averaging theory. We show how task parallelism can be exploited to concurrently perform a variety of analysis tasks with data-dependent costs, including the generation of iso-surfaces, morphological analyses, and connected components analysis. A task management framework is constructed to launch asynchronous analysis threads, manage dependencies between different tasks, promote data locality and hide the impact of data transfers. The framework is applied to analyze GPU-based simulations of two-fluid flow in porous media, generating a set of averaged measures that represents the overall system behavior. We demonstrate how the approach can be applied to perform physically-consistent averaging over fluid subregions using connected components analysis. Simulations performed on Oak Ridge National Lab s Titan supercomputer are profiled to demonstrate the performance of the associated multi-threaded in situ analysis for typical production simulation of two-fluid flow.

Mcclure, James↗
DOE OSTI2020

Open-Source Framework for Data Storage and Visualization of Real-Time Experiments

Digital real time simulators (DRTS) are increasingly being used for the evaluation of power hardware and controller hardware in the laboratory prior to field deployment. Although DRTS are capable of simulating large models in real-time, it is challenging to visualize the results of large models without overdrawing or confounding the viewer. This paper provides an open-source framework for users to visualize their DRTS-based hardware-in-the-loop (HIL) experimental results in real-time. This proposed framework can be used by experimental test beds that can push data through an internet protocol based network. The proposed framework includes three main components. First, it includes the DRTS that generates and pushes the data to a relay. Second, it includes an application that serves multiple purposes, from data storage, testing, and translation of the data to a publisher/subscriber protocol. Finally, it includes libraries and applications that can be used to visualize the data by subscribing to the relay. This framework is available in open source, and it is tested using the HIL platform developed for testing advanced distribution management systems.

advanced distribution management systems↗
DOE OSTI2024

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Current developments in soil organic matter modeling and the expansion of model applications. A review

It is important to note that Soil organic matter (SOM) is a great natural resource. It is fundamental to soil and ecosystem functions across a wide range of scales, from site-specific soil fertility and water holding capacity to global biogeochemical cycling. It is also a highly complex material that is sensitive to direct and indirect human impacts. In our SOM research, simulation models play an important role by providing a mathematical framework to integrate, examine, and test the understanding of SOM dynamics. Simulation models of SOM are also increasingly used in more ‘applied’ settings to evaluate human impacts on ecosystem function, and to manage SOM for greenhouse gas mitigation, improved soil health, and sustainable use as a natural resource. Within this context, there is a need to maintain a robust connection between scientific developments in SOM modeling approaches and SOM model applications. This need forms the basis of this review. In this review we first provide an overview of SOM modeling, focusing on SOM theory, data-model integration, and model development as evidenced by a quantitative review of SOM literature. Second, we present the landscape of SOM model applications, focusing on examples in climate change policy. Finally, we conclude by discussing five areas of recent developments in SOM modeling including: (1) microbial roles in SOM stabilization; (2) modeling SOM saturation kinetics; (3) temperature controls on decomposition; (4)SOM dynamics in deep soil layers; and (5)SOM representation in earth system models. Our aim is to comprehensively connect SOM model development to its applications, revealing knowledge gaps in need of focused interdisciplinary attention and exposing pitfalls that, if avoided, can lead to best use of SOM models to support policy initiatives and sustainable land management solutions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Trilinos: Enabling Scientific Computing across Diverse Hardware Architectures at Scale

Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has undergone substantial changes to support new applications and new hardware architectures, this document is an update to “An Overview of the Trilinos project” by Heroux et al. (ACM Transactions on Mathematical Software, 31(3):397–423, 2005). It describes the design of Trilinos, introduces its new organization in product areas, and highlights established and new features available in Trilinos. Particular focus is put on the modernized software stack based on the Kokkos ecosystem to deliver performance portability across heterogeneous hardware architectures. This article also outlines the organization of the Trilinos community and the contribution model to help onboard interested users and contributors.

Heterogeneous Hardware Architectures↗