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At least 433 records · Page 24

ESS-DIVE guidelines for archiving terrestrial model data

This dataset contains supporting documents and images for ESS-DIVE terrestrial model data archiving guidelines.Terrestrial models are broadly defined as numerical models that couple both land dynamics and energy, water, carbon, or nutrient fluxes. We created these guidelines based on input from the U.S. Department of Energy’s Biological and Environmental Research land modeling community. The guidelines are intended to help modelers determine which components of their terrestrial model data associated with publication should be archived. Based on input from the land modeling community, the guidelines recommend archiving both model input and testing data, as well as code, script, and metadata. The guidelines also recommend archiving model data output, depending on the limitations set by data repositories. Lastly, we provide recommendations for bundling data files for publication as well as a discussion about tools that can facilitate model data archiving and reuse.This dataset is an archive of the associated GitHub repository for our model archiving guidelines (https://github.com/ess-dive-community/essdive-model-data-archiving-guidelines). The ‘README.pdf’ file gives a general introduction to the guidelines, and the ‘instructions.pdf’ file provides more detailed steps for following the guidelines. We also provide 2 figures in this data package: 1) a decision tree (model_data_guidelines_decision_tree.png) that can help users determine which components of their model data to archive. and 2) the ‘model_data_guidelines_flmd.png’ file depicts the different files that can be archived in addition to the model data itself. Lastly, we include 3 digitized tables from our associated manuscript and 3 CSV files with anonymized input from DOE scientists about the importance of different aspects of model data archiving from which we developed the guidelines.Dataset updates for v1.1.0: We updated this data package on 2021-11-22 in response to review comments on our related manuscript. In this update we removed one figure so that the model archiving guidelines are conveyed in text rather than an image. We updated the file-level metadata (FLMD) figure to be in accord with the most recent FLMD recommendations. We made minor edits to the README file to update the recommended citation and added two co-authors. We also added 6 new data files (3 are anonymized input from DOE scientists that helped to inform guidelines, and 3 are digitized tables from our manuscript.

54 ENVIRONMENTAL SCIENCES↗

Multiscale-Informed Modeling of High Temperature Component Response with Uncertainty Quantification

This report summarizes a joint effort between Argonne National Laboratory, Idaho National Laboratory, and Los Alamos National Laboratory to develop and deploy constitutive models targeted at predicting the life of Grade 91 alloy components subjected to high temperature environments typical of those that structural components in advanced nuclear reactors would experience. Two distinct, but complementary constitutive modeling approaches have been taken here. The first employs a phenomenological viscoplastic model for which parameters have been calibrated based on experimental data for a wide range of Grade 91 alloy that has undergone a variety of processing. A Bayesian approach was used to derive distributions of uncertain parameters for this model based on this data set. The second approach is a reduced order model suitable for engineering-scale analysis that is based on the results of a large set of mesoscale simulations. Mesoscale models allow for the microstructure and composition of a particular alloy to be directly taken into account in the computation of the viscoplastic response, but are computationally expensive, which makes it impractical to directly call those models for the material constitutive response in an engineering-scale simulation. The reduced-order representation of the response of the underlying model used here allows for an engineering-scale model to take into account the characteristics of the underlying microstructure, while only incurring a reasonable computational expense. Both of these approaches have different strengths, and are applicable for different parts of the design/analysis process. The phenomenological models can be readily parameterized based on a set of experimental data for a given class of materials and used for scoping calculations. Once a specific material is chosen and adequately characterized, the reduced order models can accurately predict the response of that specific alloy, and because the models are based on predictive models of the underlying microstructure, they can be used to more confidently predict the response under conditions in regions where there is limited experimental data. Both of these models have been integrated in the Grizzly code, which is used here to perform proof-of-concept uncertainty quantification analyses of a simple component under prototypical conditions. The built- in stochastic analysis capabilities in the MOOSE framework that Grizzly is built on are used here to run large sets of simulations for this uncertainty quantification analysis. As would be expected, because the reduced order models are developed for a much more tightly defined alloy, they predict tighter distributions of the time to failure than the phenomenological models, which are calibrated to a broader set of data. Also important is that these simulations demonstrate that a reduced order modeling approach can be successfully deployed to propagate uncertainties from the material scale to practical engineering-scale component simulations.

42 ENGINEERING↗

An Analytical Model of Erosive Wear of BioMass Comminution Components

An analytical erosion model that relates critical process parameters (speed and impingement angle) to critical material attributes of inorganic mineral species in feedstock (density, size, aspect ratio) and substrate (hardness, toughness, and fatigue ductility) was applied to model wear in pretreatment milling operations. Results of the model were compared to experimental measurements of wear produced using the Accelerated Wear Test (AWT) rig at Idaho National Laboratory (INL). Results showed that there is good agreement between predicted and measured performance, and that a quality-by-design (QbD) tool can be developed to predict component reliability based on scientific engineering principles in lieu of trial-and-error approaches.

09 BIOMASS FUELS↗

Development of Land‐River Two‐Way Hydrologic Coupling for Floodplain Inundation in the Energy Exascale Earth System Model

Abstract Floodplain inundation links river and land systems through significant water, sediment, and nutrient exchanges. However, these two‐way interactions between land and river are currently missing in most Earth System Models. In this study, we introduced the two‐way hydrological coupling between the land component, E3SM Land Model, and the river component, Model for Scale Adaptive River Transport, in Energy Exascale Earth System Model (E3SM) to study the impacts of floodplain inundation on land and river processes. We calibrated the river channel geometry and developed a new data‐driven inundation scheme to improve the simulation of inundation dynamics in E3SM. The new inundation scheme captures 96% of the spatial variation of inundation area in a satellite inundation product at global scale, in contrast with 7% when the default inundation scheme of E3SM was used. Global simulations including the new inundation scheme performed at resolution with and without land‐river two‐way coupling was used to quantify the impact of coupling. Comparisons show that two‐way coupling modifies the water and energy cycle in 20% of the global land cells. Specifically, riverine inundation is reduced by two‐way coupling, but inland inundation is intensified. Wetter periods are more impacted by the two‐way coupling at the global scale, while regions with different climates exhibit different sensitivities. The two‐way exchange of water between the land and river components of E3SM provides the foundation for enabling two‐way coupling of land‐river sediment and biogeochemical fluxes. These capabilities will be used to improve understanding of the interactions between water and biogeochemical cycles and their response to human perturbations.

54 ENVIRONMENTAL SCIENCES↗

Integration of real-time measurements and atomistic modeling to license nuclear components

An improved testing and data gathering method is described herein with reference to testing a new fuel, as an exemplary component to be tested for licensure purposes. The method includes generally: generating models for the new system; making samples and getting them accepted for a reactor; and testing the samples in a test or commercial reactor until the exposure time is reached for the expected cycle length of the fuel at final use. The method is preferably done concurrent to submitting a license application for commercial use of the new component to the relevant government body to expedite license testing review.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Stress-constrained topology optimization of lattice-like structures using component-wise reduced order models

We report lattice-like structures can provide a combination of high stiffness with light weight that is useful in many applications, but a resolved finite element mesh of such structures results in a computationally expensive discretization. This computational expense may be particularly burdensome in many-query applications, such as optimization. We develop a stress-constrained topology optimization method for lattice-like structures that uses component-wise reduced order models as a cheap surrogate, providing accurate computation of stress fields while greatly reducing run time relative to a full order model. We demonstrate the ability of our method to produce large reductions in mass while respecting a constraint on the maximum stress in a pair of test problems. The ROM methodology provides a speedup of about 150x in forward solves compared to full order static condensation and provides a relative error of less than 5% in the relaxed stress.

97 MATHEMATICS AND COMPUTING↗

Equivariant graph convolutional neural networks for the representation of homogenized anisotropic microstructural mechanical response

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

anisotropy↗

Component-wise reduced-order model design optimization such as for lattice design optimization

Systems and methods for optimizing a lattice structure design are disclosed herein. In some embodiments, a method for optimizing a lattice structure design can include (i) modeling the lattice structure with a component-wise reduced-order model (CWROM) and (ii) optimizing the CWROM based on a selected criterion using a topology optimization algorithm for lattice design. The selected criterion can include a boundary condition and a load applied to the lattice structure. By modeling the lattice structure as a CWROM, the optimization process can be very fast while still permitting the accurate computation of physical quantities of the lattice structure.

Choi, Youngsoo↗

The eROSITA Final Equatorial-Depth Survey (eFEDS): The AGN catalog and its X-ray spectral properties

The eROSITA Final Equatorial Depth Survey (eFEDS), observed with eROSITA ahead of its planned 4-yr all-sky survey, is the largest contiguous-field X-ray survey at present. It yielded a large sample of X-ray sources with very rich multiband photometric and spectroscopic coverage. We present here the eFEDS active galactic nuclei (AGN) catalog and the eROSITA X-ray spectral properties of the eFEDS sources. Using a Bayesian method, we performed a systematic X-ray spectral analysis for all the eFEDS sources. We adopted multiple spectral models, including single-component power-law or hot-plasma models and double-component models of a power law plus soft excess. We investigated the capacity of eROSITA X-ray spectra for constraining AGN spectral shapes through a detailed analysis of the posterior parameter probability distribution functions. Hierarchical Bayesian modeling was used to recover the spectral parameter distribution of the sample. The source fluxes and luminosities were measured from the posterior of the spectral fitting. The eFEDS AGN catalog (22 079 sources) comprises ~80% of the eFEDS point sources. Despite a large number of faint sources, our spectral fitting provides reasonable measurements of spectral shapes and intrinsic luminosities for a majority of the sources. Because of sample selection bias, this AGN catalog is dominated by X-ray unobscured sources, with an obscured (logN H > 21.5) fraction of 8%; the power-law emission of the hot corona is also relatively soft, with a typical slope of 2.0. For type-I AGN, the X-ray emission is well correlated with the UV emission with the usual anticorrelation between the X-ray to UV spectral slope α OX and the UV luminosity. The X-ray spectral properties measured with various models are presented for all the eFEDS sources.

79 ASTRONOMY AND ASTROPHYSICS↗

A System-Level Cost Modeling Framework for Design for Remanufacturing: A Case Study of an Agricultural Machine Transmission

Remanufacturing offers significant environmental and economic benefits by restoring end-of-life products to as-new conditions. Although extensive research has been conducted on the topic, the adoption of remanufacturing practices remains limited across various industries. A primary barrier to broader implementation is the substantial upfront investment required, which necessitates reliable cost modeling to justify potential future savings. Most existing models treat components independently and ignore inter-component dependencies. We develop a probabilistic, system-level cost modeling framework that integrates reliability, reusability, and a dependency matrix to capture cascading effects across components over multiple life cycles. Our model identifies those critical components that maximize remanufacturing benefits across a product's many lives. A toy example and an industry case study (John Deere PowrQuad transmission subassembly) illustrate how design alternatives affect cumulative cost. Using a Monte Carlo simulation (MCS) to perform life cycle cost analysis on the system with different design changes, we show the normalized average cost savings after three remanufacturing cycles. Accounting for dependencies meaningfully alters cost projections and ignoring them underestimates accumulated cost by up to 20% in our examples. Furthermore, the results of our study confirm that accounting for component interdependencies is necessary to produce cost estimates that meet industry standards.

Life Cycle Analysis and Design↗

E3SM‐GCAM: A Synchronously Coupled Human Component in the E3SM Earth System Model Enables Novel Human‐Earth Feedback Research

Abstract Modeling human‐environment feedbacks is critical for assessing the effectiveness of climate change mitigation and adaptation strategies under a changing climate. The Energy Exascale Earth System Model (E3SM) now includes a human component, with the Global Change Analysis Model (GCAM) at its core, that is synchronously coupled with the land and atmosphere components through the E3SM coupling software. Terrestrial productivity is passed from E3SM to GCAM to make climate‐responsive land use and CO 2 emission projections for the next 5‐year period, which are interpolated and passed to E3SM annually. Key variables affected by the incorporation of these feedbacks include land use/cover change, crop prices, terrestrial carbon, local surface temperature, and climate extremes. Regional differences are more pronounced than global differences because the effects are driven primarily by differences in land use. This novel system enables a new type of scenario development and provides a powerful modeling framework that facilitates the addition of other feedbacks between these models. This system has the potential to explore how human responses to climate change impacts in a variety of sectors, including heating/cooling energy demand, water management, and energy production, may alter emissions trajectories and Earth system changes. Plain Language Summary Earth system models help us understand how humans are changing the climate. Currently, these models do not include human systems, so predetermined greenhouse gas, aerosol, and land use change data are input to these models. These data do not reflect human responses to changes projected by Earth system models. We have added a human component to an Earth system model to represent human responses to environmental change and calculate corresponding greenhouse gas and land use change data instead of using predetermined data. Including this human component changes projections of land use, land carbon storage, and regional climate. Key Points We have incorporated a novel, advanceable human component in an Earth system model to simulate human‐Earth feedbacks Including terrestrial productivity feedbacks from the Earth to the human systems affects land change, crop prices, carbon, and climate Regional effects of including terrestrial productivity feedbacks are greater than global effects because land change is the main driver

E3SM↗

Uncertainty quantification of an empirical shell-model interaction using principal component analysis

Recent investigations have emphasized the importance of uncertainty quantification (UQ) in nuclear theory. Here, we carry out UQ for configuration-interaction shell-model calculations in the 1$\textit{s}$–0$\textit{d}$ valence space, investigating the sensitivity of observables to perturbations in the 66 parameters (matrix elements) of a high-quality empirical interaction. The large parameter space makes computing the corresponding Hessian numerically costly, so we compare a cost-effective approximation, using the Feynman-Hellmann theorem, to the full Hessian and find it works well. Diagonalizing the Hessian yields the principal components of the interaction: linear combinations of parameters ordered by sensitivity. This approximately decoupled distribution of parameters facilitates theoretical uncertainty propagation onto structure observables: electromagnetic transitions, Gamow-Teller decays, and dark matter-nucleus scattering matrix elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Exploring Hydrologic Model Process Connectivity at the Continental Scale Through an Information Theory Approach

Exploring water fluxes between hydrological model (HM) components is essential to assess and improve model realism. Many classical metrics for HM diagnosis rely solely on streamflow and hence provide limited insights into model performance across processes. This study applies an information theory measure known as “transfer entropy” (TE) to systematically quantify the transfer of information among major HM components. To test and demonstrate the benefits of TE, we use the Framework for Understanding Structural Errors (FUSE) model to mimic and compare four commonly used HM structures, VIC, PRMS, SACRAMENTO, and TOPMODEL, across 671 catchments spanning a variety of hydrologic regimes in the conterminous United States. We explore connections between HM components and catchment landscape characteristics (e.g., climate, topography, soil, and vegetation) and characterize their nonlinear associations using distance correlation and Spearman correlation coefficients. Our results indicate that while the information transferred from precipitation to runoff is similar across model structures (likely as a result of calibration), the information transferred among other components can vary significantly from a FUSE structure to another. We find that aridity, precipitation duration and frequency, snow fraction, mean elevation, forest area, and leaf area index are often significantly associated with TE between the main HM components. Here, we propose that the presence of meaningful nonlinear associations can be used to diagnose process representation in HMs. Our results highlight the necessity to enhance the conventional streamflow-only calibration approach for a more realistic representation of water dynamics in the models.

large-sample hydrology↗

Efficient kinetic thermal inverse modeling for organic material decomposition

The prevalent use of organic materials in manufacturing is a fire safety concern, and motivates the need for predictive thermal decomposition models. A critical component of predictive modeling is numerical inference of kinetic parameters from bench scale data. Currently, an active area of computational pyrolysis research focuses on identifying efficient, robust methods for optimization. This paper demonstrates that kinetic parameter calibration problems can successfully be solved using classical gradient-based optimization. We explore calibration examples that exhibit characteristics of concern: high nonlinearity, high dimensionality, complicated schemes, overlapping reactions, noisy data, and poor initial guesses. The examples demonstrate that a simple, non-invasive change to the problem formulation can simultaneously avoid local minima, avoid computation of derivative matrices, achieve a computational efficiency speedup of 10x, and make optimization robust to perturbations of parameter components. Techniques from the mathematical optimization and inverse problem communities are employed. By re-examining gradient-based algorithms, we highlight opportunities to develop kinetic parameter calibration methods that should outperform current methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Novel Approach to Modeling Biomass Pyrolysis in a Fluidized Bed Reactor

A novel approach to simulating biomass pyrolysis in a fluidized bed of mostly inert material is presented. The bed is assumed to be externally heated, although simulation of autothermal operation with partial oxidation of the products is a future objective. Combining pyrolysis reaction kinetics developed by the CRECK Modeling Group and a previously published component properties model, material and energy balances are closed by tracking the residence time of biomass particles without regard for their exact spatial distribution. The model is used to simulate a pilot-scale fluidized bed pyrolysis process being developed at Iowa State University, and model predictions are compared with experimental results for red oak and corn stover feedstocks. The results are in general agreement, with the model typically predicting more noncondensable gas and less low-boiling liquid products. The differences are ascribed to the limitations of the kinetics model. This model provides a rigorous energy balance for fluidized bed pyrolysis processes that can be incorporated into commercial flowsheet models with the capacity for future addition of partial oxidation reactions and implementation of improved kinetics models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Friction in a strongly magnetized neutral plasma

A charged projectile generates an electrostatic wake as it moves through a background plasma. This wake normally gives rise to a drag force that acts antiparallel to the velocity vector of the projectile, and is commonly referred to as the stopping power. A recent theory predicted that an additional component of the friction force that is perpendicular to both the projectile velocity and the Lorentz force arises when a plasma is strongly magnetized. We extend the previous analysis of this transverse friction force, which was based on the one-component plasma model, to treat a two-component charge-neutral electron-ion plasma. The direction and magnitude of the transverse force is found to depend on the projectile speed relative to the electron and ion thermal velocities, and to change sign three times. For projectile speeds below a certain threshold, the transverse force is dominated by collisions with ions, while above this threshold, only electron collisions contribute. Here, the average trajectory of the projectile is significantly altered by the transverse force as it slows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Numerical Modeling & Optimization of the iProTech Pitching Inertial Pump (PIP) Wave Energy Converter (WEC) (CRADA Final Report)

This project represents a continuation of the collaboration between iProTech and NLR to simulate, optimize and design the iProTech Pitching Inertial Pump (PIP) device. The objectives of this TEAMER project are twofold: 1. Refining the physical characteristics of the existing iProTech PIP WEC-Sim model to enhance the model’s fidelity and include controllable components. Key model enhancements target the inclusion of Coulomb friction, the introduction of a controllable bypass valve, and the replacement of traditional check valves with advanced motorized ones. 2. Exploring traditional and advanced control algorithms. From traditional methods like latching control to cutting-edge reinforcement learning (RL) algorithms, the goal is to ensure the PIP device's adaptability and optimal performance across a range of ocean conditions. NLR is tasked with augmenting the WEC-Sim model and implementing the control algorithms, culminating in performance comparison analyses. iProTech will update their existing 3D models, advise on model improvements, and determine crucial system metrics. WEC-Sim, developed in MATLAB/SIMULINK with Simscape Multibody, is the main piece of software that will be used in this project. Coupled with the MATLAB RL Toolbox, it offers a robust platform for in-depth simulation and optimization of the iProTech PIP device. Building on previous work to explore the PIP design space and optimize its geometry, mass distribution, center of gravity and other key parameters, this project aims to refine iProTech’s existing numerical models and develop effective control algorithms that can seamlessly integrate into their future hardware testing campaigns.

16 TIDAL AND WAVE POWER↗

CyDER: A Cyber Physical Co-simulation Platform for Distributed Energy Resources in Smartgrids

The CyDER project aimed at developing an open-source, modular and scalable co-simulation platform for power grids with large shares of Distributed Energy Resources (DERs). The project partners are the Lawrence Berkeley National Lab (LBNL), Lawrence Livermore National Lab (LLNL), PG&E, SolarCity, and ChargePoint. The prime recipient is LBNL; SolarCity and ChargePoint were partners for the project’s first two years. Increased DER integration introduces a number of challenges in power grid operation including a more dynamic interaction between the transmission grid and distribution grids, and increased modeling complexity. Although specialized software exists to precisely model different components of the power system, it is far from trivial to integrate all various models and perform a holistic simulation. Instead of replicating all models in a common simulation program, a commonly accepted approach to tackle this model diversity is to couple third-party simulators and models through a co-simulation platform that coordinates information exchange among the various components. Following this line of research, this project’s objective was to develop a co-simulation platform based on a widely accepted industrial standard called Functional Mockup Interface (FMI). Within this process, the project developed models compliant with the FMI standard, called Functional Mockup Units (FMUs), and used them to perform various operational and planning power system analyses. Relying and building upon an industrial standard is the main differentiation of this project compared with previous or parallel efforts in the co-simulation area. Particular emphasis was put on delivering software utilities to facilitate setting up and running co-simulations by end-users. Furthermore, a strong aspect of this project is demonstrating that co-simulation techniques can be used to perform Hardware-in-the-Loop (HIL) simulations that couple software components (e.g., simulated models) with hardware components (e.g., real devices such PV systems and batteries). The long-term goal of CyDER project is to help establish FMI as a powerful standard for co-simulation and promote adoption by electric utilities and other interested stakeholders. The main accomplishments of the project include the development of several FMUs including distribution and transmission grid models, PV inverters with Volt/Var/Watt controllers, batteries, and predictive optimal controllers. Additionally, a unique software package was developed, called SimulatorToFMU, which is capable of exporting any Python-driven simulator or Python script as an FMU. This is an important contribution towards establishing FMI as one of the main co-simulation standards, because more and more third-party programs for sub-system modeling and simulation are delivered with Python APIs. The CyDER platform was used to perform PV hosting capacity analyses in real utility feeders with and without smart inverter controls, battery storage, and EV charging. Smart inverter controls include conventional Volt/Var/Watt controls for reactive power support and active power curtailment, but also predictive controls that optimize the charging and discharging profile of the battery connected on the DC side in order to minimize the customer’s economic benefit. Finally, an important result of this project is delivering an experimental setup that consists of residential-scale PV inverters with battery storage, a real-time grid simulator with an ideal voltage source as grid emulator, and micro Phasor Measurement Units (PMUs). All these components and additional software modules are coupled to one another using the FMI standard and can be co-simulated with the CyDER platform.

24 POWER TRANSMISSION AND DISTRIBUTION↗