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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Validation of turbulence intensity as simulated by the Weather Research and Forecasting model off the US northeast coast

We report turbulence intensity (TI) is often used to quantify the strength of turbulence in wind energy applications and serves as the basis of standards in wind turbine design. Thus, accurately characterizing the spatiotemporal variability in TI should lead to improved predictions of power production. Nevertheless, turbulence measurements over the ocean are far less prevalent than over land due to challenges in instrumental deployment, maintenance, and operation. Atmospheric models such as mesoscale (weather prediction) and large-eddy simulation (LES) models are commonly used in the wind energy industry to assess the spatial variability of a given site. However, the TI derivation from atmospheric models has not been well examined. An algorithm is proposed in this study to realize online calculation of TI in the Weather Research and Forecasting (WRF) model. Simulated TI is divided into two components depending on scale, including sub-grid (parameterized based on turbulence kinetic energy (TKE)) and grid resolved. The sensitivity of sea surface temperature (SST) on simulated TI is also tested. An assessment is performed by using observations collected during a field campaign conducted from February to June 2020 near the Woods Hole Oceanographic Institution Martha's Vineyard Coastal Observatory. Results show that while simulated TKE is generally smaller than the lidar-observed value, wind speed bias is usually small. Overall, this leads to a slight underestimation in sub-grid-scale estimated TI. Improved SST representation subsequently reduces model biases in atmospheric stability as well as wind speed and sub-grid TI near the hub height. Large TI events in conjunction with mesoscale weather systems observed during the studied period pose a challenge to accurately estimating TI from models. Due to notable uncertainty in accurately simulating those events, this suggests summing up sub-grid and resolved TI may not be an ideal solution. Efforts in further improving skills in simulating mesoscale flow and cloud systems are necessary as the next steps.

17 WIND ENERGY↗
DOE OSTI2022

Mesoscale Convective Systems Simulated by a High–Resolution Global Nonhydrostatic Model Over the United States and China

Mesoscale convective systems (MCSs) contribute a large fraction of warm-season precipitation and generate hazardous weather with substantial socio-economic impacts. Uncertainties in convection parameterizations in climate models limit our understanding of MCS characteristics and reliability of future projection. We examine the MCS simulation from the global 14-km Nonhydrostatic ICosahedral Atmospheric Model (NICAM) without cumulus parameterization against satellite observation from Global Precipitation Measurement (GPM) during 2001-2008. We focus on MCSs over the central U.S. and eastern China where MCSs prevail from March to August. A process-oriented tracking method incorporating both cloud and precipitation criteria is used to identify and track MCSs. About 140/100 MCSs initiate in the central U.S./eastern China per warm season and most of them initiate east of high mountains and in coastal regions. The frequency distribution of MCS lifetime is well captured in NICAM. But the simulated MCSs have stronger precipitation, smaller precipitation area, and larger cold cloud system than observed in both regions, which may be caused by weak entrainment as it is not well resolved at 14 km resolution. Here, the simulated MCS number is also underestimated in summer. By examining the climatological and MCS large-scale environments, the significant underestimation of MCS number in summer over the central U.S. may be attributed to the large climatological dry bias in the atmosphere. For China, mean moisture in summer is well simulated but deficiency in capturing the dynamic condition related to the coastal topography for triggering convection may have contributed to underestimation of MCS even in a sufficiently moist environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Application of PRIM for understanding patterns in carbon dioxide model-observation differences

Reducing uncertainties in regional carbon balances requires a better understanding of CO 2 transport in synoptic weather systems. Here, we apply the Patient Rule Induction Method (PRIM), a data-mining method to identify high-density regions for a target-class within an input parameter space, to airborne observations of potential temperature, wind speed, water vapor mixing ratio, and CO 2 dry mol fraction gathered during the Atmospheric Carbon and Transport (ACT)-America Summer 2016 and Winter 2017 campaigns. ACT observations were targeted at expert-designated cases of fair weather and near-frontal warm and cold sector air at atmospheric boundary-layer, lower-, and higher free tropospheric levels (ABL, LFT, and HFT, respectively). We investigate atmospheric characteristics of these pre-defined cases and associated CO 2 model-observation-differences in the mesoscale WRF-Chem model. PRIM results separate winter- and summertime observations as well as observations from ABL, LFT, and HFT with enrichment factors of 4.0–20.5 inside the PRIM box compared to the entire dataset but cannot distinguish between near-frontal warm and cold sector observations in the higher free troposphere. Analyzing of the parameter space constrained by PRIM, we find that large magnitude model observation differences preferentially associated with times when atmospheric conditions are less typical. This association suggests that PRIM could provide a useful tool for isolating atmospheric conditions with large-magnitude and non-Gaussian CO 2 -residuals for targeted transport model evaluation and to potentially improve inversion results during synoptically active periods.

Gerken, Tobias [James Madison Univ., Harrisonburg,↗
DOE OSTI2021

Multi-fidelity thermal modeling of laser powder bed additive manufacturing

Laser powder bed fusion (LPBF) Additive manufacturing (AM) has attracted interest as an agile method of building production metal parts to reduce design-build-test cycle times for systems. However, predicting part performance is difficult due to inherent process variabilities. This makes qualification challenging. Computational process models have attempted to address some of these challenges, including mesoscale, full physics models and reduced fidelity conduction models. The goal of this work is credible multi-fidelity modeling of the LPBF process by investigating methods for estimating the error between models of two different fidelities. Two methods of error estimation are investigated, adjoint-based error estimation and Bayesian calibration. Adjoint-based error estimation is found to effectively bounding the error between the two models, but with very conservative bounds, making predictions highly uncertain. Bayesian parameter calibration applied to conduction model heat source parameters is found to effectively bound the observed error between the models for melt pool morphology quantities of interest. However, the calibrations do not effectively bound the error in heat distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

ERF: Energy Research and Forecasting

The Energy Research and Forecasting (ERF) code is a new model that simulates the mesoscale and microscale dynamics of the atmosphere using the latest high-performance computing architectures. It employs hierarchical parallelism using an MPI+X model, where X may be OpenMP on multicore CPU-only systems, or CUDA, HIP, or SYCL on GPU-accelerated systems. ERF is built on AMReX (Zhang et al., 2019, 2021), a block-structured adaptive mesh refinement (AMR) software framework that provides the underlying performance-portable software infrastructure for block-structured mesh operations. The "energy" aspect of ERF indicates that the software has been developed with renewable energy applications in mind. In addition to being a numerical weather prediction model, ERF is designed to provide a flexible computational framework for the exploration and investigation of different physics parameterizations and numerical strategies, and to characterize the flow field that impacts the ability of wind turbines to extract wind energy. The ERF development is part of a broader effort led by the US Department of Energy's Wind Energy Technologies Office.

17 WIND ENERGY↗
DOE OSTI2023

Thermodynamic and electron transport properties of Ca 3 Ru 2 O 7 from first-principles phonon calculations and Boltzmann transport theory

Here, this work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate electron relaxation time and its temperature dependence. The model is applied to Ca 3 Ru 2 O 7 with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Microstructure, Thermal, and Mechanical Properties Relationships in U and UZr Alloys (Final Report)

Uranium-zirconium (U-Zr) alloys are candidate fuel systems for transmutation based reactors that can be used to burn long-lived minor actinides and fission products in fast spectrum reactors. Metallic fuels have also been gaining more recent attention for applications as accident tolerant fuels, as well as for use in small modular reactors. This research focused on a “science-based” approach to capture the connections between U and U-Zr alloys’ three-dimensional (3-D) microstructure, thermal properties, and mechanical properties through closely coordinated experiments and modeling efforts from the unirradiated to the irradiated fuels. Advanced characterization and modeling techniques were used to understand irradiation-induced microstructural evolution and its direct impact on the thermal and mechanical properties of U and U-Zr fuel. Closely coordinated experiments and modeling were performed to provide crucial data that does not currently exist. Overall, this research spanned multiple length and time scales within the models and experiments. The scope of the research encompassed the understanding of the irradiation effects in U and various U-Zr alloys with particular attention paid to three task areas: (1) microstructural evolution, (2) in-situ/ex-situ thermal and mechanical properties, and (3) multiscale modeling connections to microstructure, thermal, and mechanical properties. This research resulted in (1) the 3-D characterization of neutron irradiated U-Zr fuel in multiple phase regions to better understand fission gas swelling and constituent redistribution, (2) development of a microstructural model linking thermal and mechanical properties via in situ Raman and nanoindentation, (3) and mesoscale phase field modeling was coupled with the AEH method in the MOOSE framework was used to calculate the effective thermal conductivities of U-Zr fuels consisting of α-U and δ-UZr 2 heterogeneous microstructures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Overestimated Eddy Kinetic Energy in the Eddy‐Rich Regions Simulated by Eddy‐Resolving Global Ocean–Sea Ice Models

Abstract The performance of eddy‐resolving global ocean–sea ice models in simulating mesoscale eddies is evaluated using six eddy‐resolving experiments forced by different atmospheric reanalysis products. Interestingly, eddy‐resolving ocean general circulation models (OGCMs) tend to simulate more (less) energetic eddy‐rich (eddy‐poor) regions with a smaller (larger) spatial extent than satellite observation, which finally shows that larger (smaller) mesoscale energy intensity (EI) is simulated in the eddy‐rich (eddy‐poor) regions. Quantitatively, there is an approximately 27%–60% overestimation of EI in the eddy‐rich regions, which are mainly located in the Kuroshio–Oyashio Extension, the Gulf Stream, and the Antarctic Circumpolar Currents regions, although the global mean EI is underestimated by 25%–45%. Apparently, the eddy kinetic energy in the eddy‐poor region is underestimated. Further analyses based on coherent mesoscale eddy properties show that the overestimation in the eddy‐rich regions is mainly attributed to mesoscale eddies’ intensity and is more prominent when mesoscale eddies are in their growth stage.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this study, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.

3D–1D coupled blood flow models↗
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Towards a unified nonlocal, peridynamics framework for the coarse-graining of molecular dynamics data with fractures

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely beyond reach. In this work, we propose a learning framework to extract a peridynamics model as a mesoscale continuum surrogate from MD simulated material fracture data sets. Firstly, we develop a novel coarse-graining method, to automatically handle the material fracture and its corresponding discontinuities in the MD displacement data sets. Inspired by the weighted essentially non-oscillatory (WENO) scheme, the key idea lies at an adaptive procedure to automatically choose the locally smoothest stencil, then reconstruct the coarse-grained material displacement field as the piecewise smooth solutions containing discontinuities. Then, based on the coarse-grained MD data, a two-phase optimization-based learning approach is proposed to infer the optimal peridynamics model with damage criterion. In the first phase, we identify the optimal nonlocal kernel function from the data sets without material damage to capture the material stiffness properties. Then, in the second phase, the material damage criterion is learnt as a smoothed step function from the data with fractures. As a result, a peridynamics surrogate is obtained. As a continuum model, our peridynamics surrogate model can be employed in further prediction tasks with different grid resolutions from training, and hence allows for substantial reductions in computational cost compared with MD. We illustrate the efficacy of the proposed approach with several numerical tests for the dynamic crack propagation problem in a single-layer graphene. Our tests show that the proposed data-driven model is robust and generalizable, in the sense that it is capable of modeling the initialization and growth of fractures under discretization and loading settings that are different from the ones used during training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Focused Ion Beam Tomography of Alloy 617 Corroded in Molten Chloride Salt

Materials qualification of reactor structural materials is a critical step in rapid implementation of advanced nuclear reactor technologies, particularly to assess the corrosion performance in these designs. Accelerated qualification of reactor structural materials requires incorporating powerful computational toolsets, such as phase field modelling in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to predict the evolution of structural materials due to corrosion. Accordingly, computational toolsets will require experimental data generated at appropriate length scales to validate accuracy. Focused ion beam (FIB) provides a high degree of control over manipulation of materials for analytical purposes, including capturing data on the evolution in the microstructure and elemental composition of materials at the mesoscale, an appropriate length scale for phase field modelling of intergranular diffusion phenomena using the MOOSE framework. For instance, the FEI Helios G4 UX dual beam plasma FIB microscope at the Irradiated Materials Characterization Laboratory (IMCL) is capable of backscatter diffraction (EBSD) and energy-dispersive x-ray spectroscopy (EDS) documenting the evolution in the microstructure and elemental composition, respectively. The Helios can perform EDS and EBSD three-dimensionally (3D) using tomography, which is then combined using different software packages to visualize 3D volumes correlating elemental composition to microstructural data. The purpose of this investigation was to develop a streamlined characterization and data processing workflow for 3D tomography studies on the FEI Helios G4 plasma FIB. The investigation is segmented into three parts: 1) Optimizing the data collection workflow, 2) identifying appropriate data processing and visualization software (i.e. DREAM.3D, MIPAR, and VGStudioMax), and 3) establishing an infrastructure for public release. The optimization of the data collection workflow is in collaboration with members of the U220 department to setup formal training on the tomography operation of the G4, through ThermoFisher Scientific, and exploring DREAM.3D, MIPAR, and VGStudioMax data processing/visualization software packages. VGStudioMax currently demonstrates the most promise for future use. Optimization of the data collection and processing workflow is still ongoing. A collaboration with INL High Performance Computing (HPC) established an open-source license for expediting the public release of FIB tomography datasets through HPC. FIB tomography data generated by the G4 will provide comprehensive data for validating 3D phase field mesoscale modelling tools within the MOOSE framework for accelerated qualification of reactor structural materials.

Copeland-Johnson, Trishelle↗
DOE OSTI2023

Using observational mean-flow data to drive large-eddy simulations of a diurnal cycle at the SWiFT site

Reproducing realistic date- and site-specific unsteady wind conditions in large-eddy simulations is becoming increasingly useful in wind energy. How to run a large-eddy simulation to match observed conditions, however, remains an open research question. One approach that has received considerable attention is mesoscale-to-microscale coupling, in which information about the mesoscale weather, most commonly acquired from a mesoscale numerical weather model, is passed on to a microscale model. In this paper, we demonstrate how the recently developed profile-assimilation technique, a form of mesoscale-to-microscale coupling, can be used to drive large-eddy simulations solely based on observed mean-flow profiles at a single location, bypassing the need for auxiliary mesoscale simulations. The new approach is evaluated for a diurnal cycle at the Scaled Wind Farm Technology site. Observed mean-flow profiles from the ground up to a height of 2 km are reconstructed by aggregating measurements from multiple instruments, and gaps in the data are infilled with natural neighbor interpolation. We perform nine simulations using various forcing approaches to deal with data limitations. The results show that it is indeed possible to drive microscale large-eddy simulation with observations using the profile-assimilation technique, notwithstanding large gaps in virtual potential temperature measurements. However, profile assimilation with vertical smoothing of the error between the desired and actual profiles is required. Without that smoothing, the microscale simulations develop unrealistically high turbulence levels under many situations. Finally, we show that simulated mesoscale data can account for missing observations, although care is needed as both data sources are not necessarily compatible.

17 WIND ENERGY↗
DOE OSTI2021

Assessing boundary condition and parametric uncertainty in numerical-weather-prediction-modeled, long-term offshore wind speed through machine learning and analog ensemble

To accurately plan and manage wind power plants, not only does the time-varying wind resource at the site of interest need to be assessed but also the uncertainty connected to this estimate. Numerical weather prediction (NWP) models at the mesoscale represent a valuable way to characterize the wind resource offshore, given the challenges connected with measuring hub-height wind speed. The boundary condition and parametric uncertainty associated with modeled wind speed is often estimated by running a model ensemble. However, creating an NWP ensemble of long-term wind resource data over a large region represents a computational challenge. Here, we propose two approaches to temporally extrapolate wind speed boundary condition and parametric uncertainty using a more convenient setup in which a mesoscale ensemble is run over a short-term period (1 year), and only a single model covers the desired long-term period (20 year). We quantify hub-height wind speed boundary condition and parametric uncertainty from the short-term model ensemble as its normalized across-ensemble standard deviation. Then, we develop and apply a gradient-boosting model and an analog ensemble approach to temporally extrapolate such uncertainty to the full 20-year period, for which only a single model run is available. As a test case, we consider offshore wind resource characterization in the California Outer Continental Shelf. Both of the proposed approaches provide accurate estimates of the long-term wind speed boundary condition and parametric uncertainty across the region (R 2 >0.75), with the gradient-boosting model slightly outperforming the analog ensemble in terms of bias and centered root-mean-square error. At the three offshore wind energy lease areas in the region, we find a long-term median hourly uncertainty between 10 % and 14 % of the mean hub-height wind speed values. Finally, we assess the physical variability in the uncertainty estimates. In general, we find that the wind speed uncertainty increases closer to land. Also, neutral conditions have smaller uncertainty than the stable and unstable cases, and the modeled wind speed in winter has less boundary condition and parametric sensitivity than summer.

17 WIND ENERGY↗
DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

Nuclear energy is an important component of an overall strategy to address climate change. Idaho National Laboratory (INL) is the U.S. Department of Energy’s primary facility for research and development in nuclear science and technology for energy generation, supporting the improvement and life extension of the existing reactor fleet and the development and licensing of new reactor designs. Computational modeling is an important component of these activities, particularly in the area of materials for nuclear applications, where experimental data can be very challenging and expensive to acquire, and where data is especially scarce for new reactor designs. INL has used multi-scale modeling – linking atomistic, mesoscale, and engineering scales – to improve the ability to predict the performance of materials for nuclear energy applications. These modeling efforts make extensive of MOOSE (Multiphysics Object-Oriented Simulation Environment), a general-purpose open source finite element framework developed at INL. In this talk, I will give an overview of the approach and tools used, and several examples of application, including performance of nuclear fuels, understanding radiation-driven formation of nanoscale void and gas bubble superlattices, and powder densification through electric field assisted sintering.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

Nuclear energy is an important component of an overall strategy to address climate change. Idaho National Laboratory (INL) is the U.S. Department of Energy’s primary facility for research and development in nuclear science and technology for energy generation, supporting the improvement and life extension of the existing reactor fleet and the development and licensing of new reactor designs. Computational modeling is an important component of these activities, particularly in the area of materials for nuclear applications, where experimental data can be very challenging and expensive to acquire, and where data is especially scarce for new reactor designs. INL has used multi-scale modeling – linking atomistic, mesoscale, and engineering scales – to improve the ability to predict the performance of materials for nuclear energy applications. These modeling efforts make extensive of MOOSE (Multiphysics Object-Oriented Simulation Environment), a general-purpose open source finite element framework developed at INL. In this talk, I will give an overview of the approach and tools used, and several examples of application, including performance of nuclear fuels, understanding radiation-driven formation of nanoscale void and gas bubble superlattices, and powder densification through electric field assisted sintering.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

A Simple Lagrangian Parcel Model for the Initiation of Summer-time Mesoscale Convective Systems over the Central United States

Mesoscale convective systems (MCSs) account for more than 50% of summertime precipitation over the central United States and have a significant impact on local weather and hydrologic cycle. It is hypothesized that the inadequate treatment of MCSs is responsible for the long-standing warm and dry bias over the central United States in coarse-resolution general circulation model (GCM) simulations. In particular, a better understanding of MCS initiation is still lacking. Here a single-column Lagrangian parcel model is first developed to simulate the basic features of a rising parcel. This simple model demonstrates the collective effects of boundary layer moistening and dynamical lifting in triggering convective initiation and reproduces successfully its early afternoon peak with surface equivalent potential temperature as a controlling factor. It also predicts that convection is harder to trigger in the future climate under global warming, consistent with the results from convection-permitting regional climate simulations. Then, a multicolumn model that includes an array of single-column models aligned in the east–west direction and incorporates idealized cold pool interaction mechanisms is developed. The multicolumn model captures readily the cold pool–induced upscale growth feature in MCS genesis from initially scattered convection that is organized into a mesoscale cluster in a few hours. It also highlights the crucial role of lifting effects due to cold pool collision and spreading, subsidence effect, and gust front propagation speed in controlling the final size of mesoscale clusters and cold pool regions. This simple model should be useful for understanding fundamental mechanisms of MCS initiation and providing guidance for improving MCS simulations in GCMs.

54 ENVIRONMENTAL SCIENCES↗