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At least 1,225 records · Page 68

Transformational Regional-Scale Earthquake Simulations with the DOE EarthQuake SIMulation Exascale Framework

Earthquakes present worldwide risk to economic and human safety. The 2023 earthquakes in Turkiye provided a reminder of the potential for catastrophic consequences with 50,700 deaths and 15.7 million people affected. The ability to predict ground motions and infrastructure damage for earthquakes continues to be a challenging problem for scientists and engineers. Until now, estimates of ground motions have been performed empirically by looking at sparse data from past earthquakes. This approach can provide statistical information on intensity amplitudes but cannot inform site-specific ground motions essential to developing the most effective resilience. Interest has grown in large-scale computational models to simulate earthquakes at regional scale. The U.S. Department of Energy EarthQuake SIMulation (EQSIM) framework was developed for regional-scale earthquake simulations at unprecedented fidelity, taking advantage of emerging GPU-accelerated systems. This article describes the EQSIM workflow and demonstrates regional-scale simulations with the new computational capability available to scientists in their quest to mitigate future disasters.

58 GEOSCIENCES↗

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗

Network Uncertainty Quantification for Analysis of Multi-Component Systems

To impact physical mechanical system design decisions and realize the full promise of high-fidelity computational tools, simulation results must be integrated at the earliest stages of the design process. This is particularly challenging when dealing with uncertainty and optimizing for system-level performance metrics, as full-system models (often notoriously expensive and time-consuming to develop) are generally required to propagate uncertainties to system-level quantities of interest. Methods for propagating parameter and boundary condition uncertainty in networks of interconnected components hold promise for enabling design under uncertainty in real-world applications. These methods avoid the need for time consuming mesh generation of full-system geometries when changes are made to components or subassemblies. Additionally, they explicitly tie full-system model predictions to component/subassembly validation data which is valuable for qualification. These methods work by leveraging the fact that many engineered systems are inherently modular, being comprised of a hierarchy of components and subassemblies that are individually modified or replaced to define new system designs. By doing so, these methods enable rapid model development and the incorporation of uncertainty quantification earlier in the design process. The resulting formulation of the uncertainty propagation problem is iterative. We express the system model as a network of interconnected component models, which exchange solution information at component boundaries. We present a pair of approaches for propagating uncertainty in this type of decomposed system and provide implementations in the form of an open-source software library. We demonstrate these tools on a variety of applications and demonstrate the impact of problem-specific details on the performance and accuracy of the resulting UQ analysis. This work represents the most comprehensive investigation of these network uncertainty propagation methods to date.

42 ENGINEERING↗

Experimental Combustion and Flame Characterization of a Chemical Looping-Based Oxidative Dehydrogenation Byproduct Fuel Mixture Containing High CO2 Dilution

Abstract This study investigates the combustion performance of a CO2-rich fuel mixture containing ethane and methane as active species using a constant volume combustion chamber. This fuel is obtained as a byproduct of a chemical looping-based oxidative dehydrogenation (Cl-ODH) process ethylene production. The byproduct gas mixture has 40.79% CO2, 39.49% ethane, and 4.88% methane by weight with other minor compounds. Using this fuel for energy extraction would improve the process efficiency of the ethane to ethylene conversion. After initial combustion modeling, the gas fuel mixture was reduced to just the major species: CO2, ethane, and methane. The mixture was then tested for flammability limits and combustion performance under spark-ignition conditions. Effects of ambient conditions like temperatures between 300 and 400 K with initial pressures from 1 to 10 bar were tested. The effects of stoichiometry were tested to understand flame velocities and heat release. The fuel mixture showed an overall reduced flame velocity compared to gasoline. Instability in combustion was believed to be caused by the dissociation of ethane under elevated conditions. At higher pressures, the flame produces lower cumulative heat release. Simulations were also performed using a model tuned to replicate the operations of the combustion chamber used in the experiments. Heat release and unburnt fuel mass data were calculated to identify the discrepancies in the combustion completeness at elevated pressures. The effects of CO2 quenching the flame coupled with the increased dissociation of the fuel species can lead to up to more than 75% of the fuel mixture being unburnt. Data from this study were used to modify a small-scale spark-ignition engine to use this fuel and produce usable energy.

Energy & Fuels↗

Differentially Private DBSCAN

SAND2022-15185 O Differentially Private DBSCAN is a differential private clustering algorithm used for running experiments and conducting data analysis. 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.

Smith, MichaelReed↗

High Fidelity Interface Modeling to Enable Enhanced Electromagnetics ModSim Capabilities

Years of work by 1350 and others has shown that the phenomenology behind EM penetration of joints and seams is a major driver in the shielding effectiveness of ND systems. Via analysis of a canonical cylindrical geometry and comparison against experimental data, we will provide evidence supporting the theory that proper treatment of contact phenomenology including joint deformation, asperity-induced contact impedance, and appropriate treatment of machining tolerance values is required to match electromagnetics modeling and simulation results to experimental data.

36 MATERIALS SCIENCE↗

Biomaniac

Los Alamos National Laboratory researchers are developing a machine-learning based algorithm to revolutionize how biopolymers are designed and optimized. BioManIAC is a software platform that fills the gaps in data to gain insight into new potential polymer properties without making and testing them. Polymer engineers are able to use BioManIAC software to extrapolate and tune new biopolymer properties that allow the user to create small smart libraries, rather than largescale trial and error testing. This targeted design is expected to improve both time to market and R&D expenditure, as well as the resulting mechanical properties of biopolymers, enabling for more direct competition with traditional petroleum-based polymers. Los Alamos is seeking partners to further validate our software platform.

36 MATERIALS SCIENCE↗

Advancement of Certification Methods and Applications for Industrial Deployments of Components Derived from Advanced Manufacturing Technologies

One goal of the Advanced Materials and Manufacturing Technologies subprogram, within the Department of Energy’s (DOE) crosscutting technology development program, is to advance the qualification and certification of parts and components created via additive manufacturing (AM). AM offers a new paradigm for the design and optimization of new nuclear components, and for observing and tracking manufacturing performance and potential defects in a way that is not possible with traditional approaches. Tracking and evaluating these in situ data can lead to the estimation of local material properties and, with the use of engineering analysis tools, the estimation of component performance during operation. To achieve these objectives, a digital platform certification approach was developed and is summarized in this report.

36 MATERIALS SCIENCE↗

Viability of S3 Object Storage for the ASC Program at Sandia

Recent efforts at Sandia such as DataSEA are creating search engines that enable analysts to query the institution’s massive archive of simulation and experiment data. The benefit of this work is that analysts will be able to retrieve all historical information about a system component that the institution has amassed over the years and make better-informed decisions in current work. As DataSEA gains momentum, it faces multiple technical challenges relating to capacity storage. From a raw capacity perspective, data producers will rapidly overwhelm the system with massive amounts of data. From an accessibility perspective, analysts will expect to be able to retrieve any portion of the bulk data, from any system on the enterprise network. Sandia’s Institutional Computing is mitigating storage problems at the enterprise level by procuring new capacity storage systems that can be accessed from anywhere on the enterprise network. These systems use the simple storage service, or S3, API for data transfers. While S3 uses objects instead of files, users can access it from their desktops or Sandia’s high-performance computing (HPC) platforms. S3 is particularly well suited for bulk storage in DataSEA, as datasets can be decomposed into object that can be referenced and retrieved individually, as needed by an analyst. In this report we describe our experiences working with S3 storage and provide information about how developers can leverage Sandia’s current systems. We present performance results from two sets of experiments. First, we measure S3 throughput when exchanging data between four different HPC platforms and two different enterprise S3 storage systems on the Sandia Restricted Network (SRN). Second, we measure the performance of S3 when communicating with a custom-built Ceph storage system that was constructed from HPC components. Overall, while S3 storage is significantly slower than traditional HPC storage, it provides significant accessibility benefits that will be valuable for archiving and exploiting historical data. There are multiple opportunities that arise from this work, including enhancing DataSEA to leverage S3 for bulk storage and adding native S3 support to Sandia’s IOSS library.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Predictive Self-Healing Seals for Gas Transmission

Damaged elastomeric diaphragms within pneumatic controllers used in the oil and gas industry lead to an unintended release of methane. Self-healing microvascular materials capable of healing various types of damage have been fabricated. These microvascular materials are designed to replace currently available commercial diaphragms found in pneumatic controllers and provide a solution to reduce unintended methane leaks. This project demonstrated the ability of these materials to reduce methane release by more than 80% in lab and pilot settings. Additionally, ML approaches successfully identified leaking systems based on training using synthetic and real data.

03 NATURAL GAS↗

Interlaced Characterization and Calibration (ICC) for Improved Computational Simulation Credibility

Accurate material characterization and model calibration are pivotal for simulations used for high-consequence engineering decisions. Current characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data is collected for a specific model of interest, (3) provide only mean parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work developed a new paradigm—coined Interlaced Characterization and Calibration (ICC)—which drives forward the state-of-the-art in model calibration by bringing together recent advancements into one improved workflow. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) provides uncertainty metrics on the calibrated model parameters, and (4) incorporates these advances into a quasi real-time feedback loop. The ICC framework was validated synthetically with both low-fidelity and high-fidelity simulations paired with several different elastoplastic material models, and was also demonstrated experimentally with an aluminum 6061 cruciform exemplar specimen. Results showed that the ICC framework—in which Bayesian optimal experimental design actively guided the experiment— resulted in calibrations with similar or better accuracy than predetermined experiments based on subject matter expertise. Moreover, the ICC framework produced a complete model calibration— with quantified uncertainties on model parameters—in 1 week, a 5 - 10× increase in efficiency over traditional approaches. Thus, the ICC paradigm improves both the calibration process and quality, by (1) improving efficiency, which increases agility of solid mechanics modeling and enables utilization of computational simulation (CompSim) at earlier stages of the design cycle and (2) providing quantified, and in some cases reduced, parameter uncertainties, which increases confidence in model predictions and supports credible decision making.

97 MATHEMATICS AND COMPUTING↗

Colorado State University Extension Industrial Assessment Center

Since its inception in 1984, the Colorado State University Industrial Assessment Center has performed industrial assessments at more than 720 manufacturing facilities in Colorado, Montana, Nebraska, Nevada, New Mexico, North Dakota, South Dakota, Utah, and Wyoming. From 2017 to 2019 there was a funding gap and the IAC shutdown. In 2020 through DOE extension funding the University relaunched the IAC as an extension center in order to provide assessments to underserved areas. Under this award, the CSU Industrial Assessment Center (IAC) was rebuilt with the help of student employees and the director. The CSU team experienced difficulty as the program was in the process of being restarted right as the 2020 pandemic hit. Nonetheless, the CSU IAC was instrumental in providing energy assessments to manufacturers in Colorado and Wyoming during the period of performance of 09/2019 – 12/2022. The Department of Energy's Industrial Assessment Centers (IACs) provide a valuable service to small and medium-sized manufacturers seeking to optimize their operations. These university-based centers offer no-cost, on-site assessments conducted by engineering faculty and students, analyzing energy consumption, production processes, and waste streams. They utilize advanced data acquisition systems to record operational data, and then use the data to create assessment recommendations. These recommendations form the foundation of the comprehensive energy report. The comprehensive report delivers actionable recommendations for enhancing energy efficiency, reducing waste, and reducing greenhouse gas emissions and improving productivity, often identifying significant cost savings. Furthermore, IACs facilitate access to implementation grants, enabling the businesses to readily adopt these improvements. This program not only strengthens individual businesses but also contributes to national goals of training the next generation of energy experts, as well as increasing industrial competitiveness and reduced environmental impact.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Transformers and Long Short-Term Memory Transfer Learning for GenIV Reactor Temperature Time Series Forecasting

Automated monitoring of the coolant temperature can enable autonomous operation of generation IV reactors (GenIV), thus reducing their operating and maintenance costs. Automation can be accomplished with machine learning (ML) models trained on historical sensor data. However, the performance of ML usually depends on the availability of large amount of training data, which is difficult to obtain for GenIV, as this technology is still under development. We propose the use of transfer learning (TL), which involves utilizing knowledge across different domains, to compensate for this lack of training data. TL can be used to create pre-trained ML models with data from small-scale research facilities, which can then be fine-tuned to monitor GenIV reactors. In this work, we develop pre-trained Transformer and long short-term memory (LSTM) networks by training them on temperature measurements from thermal hydraulic flow loops operating with water and Galinstan fluids at room temperature at Argonne National Laboratory. The pre-trained models are then fine-tuned and re-trained with minimal additional data to perform predictions of the time series of high temperature measurements obtained from the Engineering Test Unit (ETU) at Kairos Power. The performance of the LSTM and Transformer networks is investigated by varying the size of the lookback window and forecast horizon. The results of this study show that LSTM networks have lower prediction errors than Transformers, but LSTM errors increase more rapidly with increasing lookback window size and forecast horizon compared to the Transformer errors.

LSTM↗

My vehicle is a data mine

In this talk we explore how analysis of vehicle data provides information of individual vehicle behaviors, information of other vehicles in the flow of traffic, and insights into the behavior of drivers. Over the last two decades traditional passenger vehicles have been transformed from integrated two-port electrical nodes to cyber-physical systems of communicating computational nodes whose individual state and control variables are shared on a standard controller area network (CAN) bus. As driver assistance systems have crept into vehicles as safety features, driver behaviors can be observed through analysis of the data streams on the CAN bus as these new nodes communicate with one another. The properties of these data streams, as well as architectures and approaches to gather the data, are important to consider when drawing conclusions on the relevance of the data in making decisions at varying levels of the information hierarchy. We will demonstrate several technical challenges associated with these data collection processes, as well as preliminary results that demonstrate application relevance of the data to behavior, traffic, and systems domains.

42 ENGINEERING↗

Innovative Nuclear Materials Outboard-A Project Specimen Preparation Guide

The Innovative Nuclear Materials (INM) Program was recently established by the U.S. Department of Energy (DOE) to develop advanced material technologies for use in nuclear reactors. The INM program is presently focused on researching in-core non-fueled materials for application in fast spectrum nuclear reactors. The widespread deployment of fast reactors continues to be a prominent aspiration for advanced nuclear technology developers. However, companies working to license these reactors have no choice but to rely on historic material technologies since further optimization and advancement of these materials is impeded by the lack of fast neutron irradiation test facilities. INM-OA is a non-fueled drop-in experiment which will irradiate material specimens of interest to fast reactor applications. This experiment will be irradiated at Idaho National Laboratory (INL) in the Advanced Test Reactor (ATR) outboard-A (OA) position during normal and high temperature steady state (HTSS) cycles. It will include material specimens supplied by members of the INM program and will utilize a cadmium-lined basket to filter out incident thermal neutrons, thus simulating a faster neutron energy spectrum. Material specimens will undergo post-irradiation examination including microscopy and mechanical testing. In addition to absorption reactions, fast neutrons cause microstructural damage in materials by atom displacement, which can cause exacerbated changes in physical properties and behavior. Thus, the data obtained from the INM-OA experiment will be crucial for understanding the engineering-scale behavior of reactor materials. This document is intended for the Principal Investigators providing samples for this project. Topics included are a general description of the experiment, the irradiation experiment/capsule design, sample geometries, number of samples to be provided, documentation to be provided, a brief list potentially useful characterization methods that can be leveraged at INL, and other miscellaneous requirements specific to this project. This document is intended for informational use only.

innovative nuclear materials↗

Utah FORGE Well 16A(78)-32 Simplified Discrete Fracture Network Data

The FORGE team is making these fracture models available to researchers wanting a set of natural fractures in the FORGE reservoir for use in their own modeling work. They have been used to predict stimulation distances during hydraulic stimulation at the open toe section of well 16A(78)-32. This is a simplified DFN (discrete fracture network) dataset, that was generated using FracMan, for Utah FORGE well 16A(78)-32. A short, well-illustrated, report describing the data is also included in the provided archive file.

15 GEOTHERMAL ENERGY↗

Nonlinear Multiobjective MPC-Based Optimal Operation of a High Consistency Refining System in Papermaking

As one of the most important unit in the papermaking industry, the high consistency (HC) refining system is confronted with challenges such as improving pulp quality, energy saving, and emissions reduction in its operation processes. Here in this correspondence, an optimal operation of HC refining system is presented using nonlinear multiobjective model predictive control strategies that aim at set-point tracking objective of pulp quality, economic objective, and specific energy (SE) consumption objective, respectively. First, a set of input and output data at different times are employed to construct the subprocess model of the state process model for the HC refining system, and then the Wiener-type model can be obtained through combining the mechanism model of Canadian Standard Freeness and the state process model that determines their structures based on Akaike information criterion. Second, the multiobjective optimization strategy that optimizes both the set-point tracking objective of pulp quality and SE consumption is proposed simultaneously, which uses NSGA-II approach to obtain the Pareto optimal set. Furthermore, targeting at the set-point tracking objective of pulp quality, economic objective, and SE consumption objective, the sequential quadratic programming method is utilized to produce the optimal predictive controllers. In conclusion, the simulation results demonstrate that the proposed methods can make the HC refining system provide a better performance of set-point tracking of pulp quality when these predictive controllers are employed. In addition, while the optimal predictive controllers orienting with comprehensive economic objective and SE consumption objective, it has been shown that they have significantly reduced the energy consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗