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At least 595 records · Page 33

A Bayesian Calibration Framework with Embedded Model Error for Model Diagnostics

We study the utility and performance of a Bayesian model error embedding construction in the context of molecular dynamics modeling of metallic alloys, where we embed model error terms in existing interatomic potential model parameters. To alleviate the computational burden of this approach, we propose a framework combining likelihood approximation and Gaussian process surrogates. Here we leverage sparse Gaussian process techniques to construct a hierarchy of increasingly accurate but more expensive surrogate models. This hierarchy is then exploited by multilevel Markov chain Monte Carlo methods to efficiently sample from the target posterior distribution. We illustrate the utility of this approach by calibrating an interatomic potential model for a family of gold-copper alloys. In particular, this case study highlights effective means for dealing with computational challenges with Bayesian model error embedding in large-scale physical models, and the utility of embedded model error for model diagnostics.

Bayesian inference↗

Demonstrate new plasticity models for doped UO 2 that capture dislocation mechanisms

In light water reactors, fuel vendors are investigating the use of dopants to modify the properties of UO 2 pellets, with the goal of improving pellet-cladding mechanical interactions during operation. Dopants are expected to ‘soften’ the pellets; that is, the doped pellets have higher plastic deformation than conventional UO 2 . This leads to a reduction in the severity of mechanical pellet-cladding interactions, helping to reduce the hoop strain on the cladding. By minimizing the strain exerted by the pellet on the cladding, it is anticipated that cladding performance under accident conditions can be enhanced (i.e., lowering the risk of burst during a LOCA). Dopants such as chromium (Cr) promote grain growth during pellet fabrication, leading to larger grains; therefore, understanding the link between chemistry, microstructure and mechanical deformation (enhanced creep rates) behavior of UO 2 is critical to helping operators further substantiate the benefits of doping UO 2 . Historically, the nuclear energy industry has relied on empirical models to make assessments of performance. Compared to empirical models, mechanistic physics-based models provide benefits, such as, fewer data points for validation and better extrapolation where experimental data is scarce or non-existent. In this report, Bayesian inference techniques have been applied to a previously developed lower length-scale-informed diffusional creep model. The objective is to i) infer lower-length-scale parameter distributions from available experiment and then ii) determine the uncertainties in the measurable quantity (in this case creep rates) after propagating the inferred lower length scale parameter uncertainties. The approach requires many evaluations of the model, which becomes computationally insurmountable; therefore, a neural-network model is trained to data obtained by sampling the full model over the most important parameters. This neural-network is then used in the Bayesian inference approach to determine probability distributions in the parameter values that represent the uncertainty in the model given what is known from the experiments (posterior). A significant reduction compared to conservative initial (prior) uncertainties is achieved through inference against the experimental data, demonstrating the efficacy of this approach. Furthermore, by accounting for uncertainties in the experimental conditions and sample non-stoichiometry, it is possible to resolve apparent discrepancies in experimental measurements within a self-consistent grain boundary (Coble) creep model that is sensitive to chemistry. This work has been written up and submitted to Nuclear Technology for a special issue on accelerated fuel qualification (AFQ). This uncertainty quantification (UQ) work not only improves the diffusional model, while accounting for uncertainty, but also establishes a framework which can readily be applied to the mechanistic models of dislocation deformation developed in this study. The most likely values from the Bayesian analysis are incorporated into our UO 2 diffusional creep model and a lower length scale-informed irradiation UO 2 creep mechanistic model to generate a dataset. This dataset has been provided to our INL collaborators for training an artificial neural network surrogate model, which will be implemented in the BISON fuel performance code to assess how the results differ from those currently obtained using a fully empirical model and that of using the nominal (uncalibrated) atomic scale parameters in our mechanistic model. Plastic deformation (creep and glide) in UO 2 is a complex phenomenon, governed by multiple underlying processes such as local defect concentrations, applied stresses, and microstructural characteristics. Consequently, there is a need for a meso-scale model with polycrystalline resolution capable of extrapolating to large grain sizes applicable to doped UO 2 , where data is limited and the model can help bridge the knowledge gap. By integrating atomistic data into the polycrystal LApx code, it becomes possible to predict dislocation climb and glide plasticity that simple analytical models cannot accurately represent. The application of atomic-scale data within LApx demonstrated the importance of climb and glide mechanisms in reproducing high-stress UO 2 behavior. Behaviors such as this are crucial to capture and implement in BISON, as parts of the fuel pellet can reach temperatures where glide can occur before pellet cracking. This model which captures dislocation based mechanisms for UO 2 is then used to stand up the doped model accounting for larger grain sizes. It was found that larger grain sizes can lead to enhanced deformation rates in the glide regime, and therefore can help with the pellet cladding mechanical interaction. Therefore if the fuel pellet reaches conditions (stress/temperature) where glide is active, the enhanced creep rates for larger grains in the glide regime (doped UO 2 ) can help with pellet cladding mechanical interactions. Plastic deformation in UO 2 involves multiple mechanisms, including diffusional creep, dislocation climb, and glide. This milestone contains two parts: (1) UQ of a pre-existing lower length scale informed mechanistic diffusional creep model, and (2) development of a new LApx based model for dislocation-mediated creep mechanisms in UO 2 , with application to large-grain doped UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Portable, heterogeneous ensemble workflows at scale using libEnsemble

libEnsemble is a Python-based toolkit for running dynamic ensembles, developed as part of the DOE Exascale Computing Project. The toolkit utilizes a unique generator–simulator–allocator paradigm, where generators produce input for simulators, simulators evaluate those inputs, and allocators decide whether and when a simulator or generator should be called. The generator steers the ensemble based on simulation results. Generators may, for example, apply methods for numerical optimization, machine learning, or statistical calibration. libEnsemble communicates between a manager and workers. Flexibility is provided through multiple manager–worker communication substrates each of which has different benefits. These include Python’s multiprocessing, mpi4py, and TCP. Multisite ensembles are supported using Balsam or Globus Compute. We overview the unique characteristics of libEnsemble as well as current and potential interoperability with other packages in the workflow ecosystem. We highlight libEnsemble’s dynamic resource features: libEnsemble can detect system resources, such as available nodes, cores, and GPUs, and assign these in a portable way. These features allow users to specify the number of processors and GPUs required for each simulation; and resources will be automatically assigned on a wide range of systems, including Frontier, Aurora, and Perlmutter. Such ensembles can include multiple simulation types, some using GPUs and others using only CPUs, sharing nodes for maximum efficiency. We also describe the benefits of libEnsemble’s generator–simulator coupling, which easily exposes to the user the ability to cancel, and portably kill, running simulations based on models that are updated with intermediate simulation output. We demonstrate libEnsemble’s capabilities, scalability, and scientific impact via a Gaussian process surrogate training problem for the longitudinal density profile at the exit of a plasma accelerator stage. In conclusion, the study uses gpCAM for the surrogate model and employs either Wake-T or WarpX simulations, highlighting efficient use of resources that can easily extend to exascale.

Dynamic ensembles↗

Scale-up of microwave-assisted, continuous flow, liquid phase reactors: Application to 5-Hydroxymethylfurfural production

Microwave (MW) technology can be powerful for the electrification and intensification of chemical manufacturing. However, very few examples of scaled MW processes exist. In this work, we build a scaled, MW-assisted, continuous flow reactor for the processing of liquid phase chemistries with specific application to 5-hydroxymethylfurfural (HMF) production. Here, we demonstrate a corresponding computational fluid dynamics model to simulate the reactor’s temperature profile and performance, both of which are in good agreement with experiments. We construct a surrogate model to relate operating parameters to performance for guiding experiments, without demanding simulations, via active learning. Heat recirculation is demonstrated in this scaled reactor, further extending its scale and reducing the energy demand. An HMF yield of ~55 % and a productivity of 0.1 kg/hr, 8x higher than any other reactor, at a flowrate >20x than prior work, are demonstrated while maintaining energy efficiency of >98 %. A basic economic analysis estimates a $1.85/kg cost of HMF from fructose and >60 % reduction in CO 2 emissions than a conventional system without considering the impact of green electricity. We demonstrate that MW technology is well-applied to systems larger than the laboratory scale, and strategies to further reduction in cost and CO 2 are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data-driven Mori–Zwanzig modeling of Lagrangian particle dynamics in turbulent flows

The dynamics of Lagrangian particles in turbulence play a crucial role in mixing, transport, and dispersion in complex flows. Their trajectories exhibit highly nontrivial statistical behavior, motivating the development of surrogate models that can reproduce these trajectories without incurring the high computational cost of direct numerical simulations of the full Eulerian field. This task is particularly challenging because reduced-order models typically lack access to the full set of interactions with the underlying turbulent field. Novel data-driven machine learning techniques can be powerful in capturing and reproducing complex statistics of the reduced-order/surrogate dynamics. In this work, we show how one can learn a surrogate dynamical system that is able to evolve a turbulent Lagrangian trajectory in a way that is point-wise accurate for short-time predictions (with respect to Kolmogorov time) and stable and statistically accurate at long times. This approach is based on the Mori–Zwanzig formalism, which prescribes a mathematical decomposition of the full dynamical system into resolved dynamics that depend on the current state and the past history of a reduced set of observables, and the unresolved orthogonal dynamics due to unresolved degrees of freedom of the initial state. We show how by training this reduced order model on a point-wise error metric on short time-prediction, we are able to correctly learn the dynamics of Lagrangian turbulence, such that also the long-time statistical behavior is stably recovered at test time. This opens up a range of applications, for example, for the control of active Lagrangian agents in turbulence.

97 MATHEMATICS AND COMPUTING↗

A mechanistic model for creep and thermal aging in Alloy 709

This report describes a physics-based model for creep and thermal aging in Alloy 709. Alloy 709 is an advanced austenitic alloy, targeted for use in future Sodium Fast Reactors (SFRs) and other advanced reactors. The material has superior high temperature properties compared to currently qualified 316 and 304 stainless steels. However, the available creep and thermal aging test database for Alloy 709 is significantly more limited compared to the historical materials. The physics-based model developed here is one way to accelerate the qualification of the material by providing more accurate long-term predictions for creep properties and thermal aging, compared to current empirical time-extrapolate techniques. The crystal plasticity finite element model is used to predict the deformation and failure of alloy 709. The same setup for the CPFE model is used in both the baseline model calibration process and the simulation campaigns for parameter inference. Specific constitutive choices are made for Alloy 709 to capture the primary deformation mechanisms. The dislocation creep formulation developed by Hu and Cocks is extended to account for coupled precipitation formation and the grain boundary cavitation model developed by Sham, Needleman, et al. is used to model grain boundary cavitation-induced failure. A novel update algorithm is proposed to render the semi-discrete constitutive update for the Sham-Needleman model unconditionally stable. A progressive calibration approach is adopted based on the observations that several types of material responses can be effectively decoupled. A surrogate model is trained based on full-fledged CPFE simulations to accelerate the forward model evaluations, and stochastic variational inference (SVI) is used to calibrate the unknown microstructural model parameters. The calibrated mechanistic model is used to predict the long-term creep life of Alloy 709, and the predictions are compared against classical empirical approaches.

36 MATERIALS SCIENCE↗

Development of a machine learning model for polyethylene pyrolysis using a detailed reaction mechanism

Waste plastics have recently received significant attention as the issue of waste generation continues to increase. Thermal conversion processes, such as pyrolysis and gasification, are attractive potential technologies for utilizing waste plastics and reducing overall waste generation. Efficient utilization of plastics requires a detailed understanding of the conversion process such as pyrolysis and gasification. However, a mechanistic understanding of these processes lead to large and complex kinetic schemes that are not suited for large-scale and long-time simulation methods. Currently, most modeling approaches for pyrolysis and gasification rely on globally lumped, simplified kinetic schemes that provide results that are classified by their product type and not individual species, which limit the level of fidelity achieved via modeling. A machine learning (ML) model has been developed for the primary reactions of high-density polyethylene (HDPE) in an attempt to increase computational efficiency while still maintaining a high level of detail and accuracy. The ML model is trained on a detailed reaction mechanism containing 42 total species and 737 chemical reactions. A DeepONet branch and trunk architecture was adopted to train the model using time-steps relevant to computational fluid dynamics simulations. The ML used physics-informed loss functions to ensure mass conservation. The surrogate model has been deployed in simple MFiX CFD simulations, single particle and an experimental drop tube reactor, and has shown promising performance compared to the original scheme.

Houston, Ross↗

Stochastic Thermo-Hydro Modeling and Neural Network Surrogate Development for Thermal Resource Assessment of the Galleries-to-Calories Geobattery

The Galleries-to-Calories Geobattery concept explores the use of abandoned coal mine workings for large-scale thermal energy transport and storage. The system involves injecting waste heat from a supercomputing facility into flooded mine galleries, where groundwater flow can store and transport thermal energy for potential recovery in downgradient district heating and cooling applications. To evaluate the feasibility and performance of the Geobattery under geological and operational uncertainty, we developed a suite of stochastic thermo-hydrological (TH) simulations using Monte Carlo sampling of key uncertain parameters (e.g., permeability, porosity, thermal conductivity, specific heat capacity) and operating conditions (e.g., injection rate, injection temperature). Results identified injection rate and temperature as the most influential parameters governing thermal front propagation, while the geometry of the room-and-pillar structure played a critical role in directing the extent and orientation of thermal advancement. Optimal combinations of material properties for maximizing heat recovery were also determined. To address the high computational cost of coupled-process stochastic modeling, we trained a neural network surrogate model on 24,000 physics-based realizations, achieving an R² > 0.99 and MAE < 0.1 for temperature predictions at monitoring locations. This surrogate enabled an additional 100,000 realizations for global sensitivity analysis and probabilistic thermal resource assessment. The integrated stochastic physics–surrogate modeling framework offers a computationally efficient tool for quantifying uncertainty, identifying key drivers, and informing early-stage design decisions for Geobattery systems.

15 - GEOTHERMAL ENERGY↗

Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data

Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational expense of high-throughput configurational sampling with density functional theory (DFT), surrogate modeling strategies like cluster expansion are many orders of magnitude more efficient but can be difficult to construct in systems with high compositional complexity. We therefore employ minimal-complexity graph neural network models that accurately predict and can even extrapolate to out-of-train distribution formation energies of DFT-relaxed structures from an ideal (unrelaxed) crystallographic representation. This enables the large-scale sampling necessary for various thermodynamic property predictions that may otherwise be intractable and can be achieved with small training data sets. Two exemplars, optimizing the thermodynamic stability of low-density high-entropy alloys and modulating the plateau pressure of hydrogen in metal alloys, demonstrate the power of this approach, which can be extended to a variety of materials discovery and modeling problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing the acceleration time of laser-driven ion acceleration with data-informed neural networks

Peak ion energy is an important figure-of-merit in short-pulse, laser-driven ion acceleration and is dependent on an associated acceleration time. Standard metrics for these quantities depend on analytical results such as the self-similar fluid model or empirical models based on relatively small experimental and simulation datasets. In this work we attempt to use a data-informed neural network (NN) as a surrogate model for a large ensemble of PIC simulations to investigate an effective acceleration time. We explore the application of a stacked convolutional and recurrent NN architecture for improved regression by incorporating the time dependencies of the data into the training process. Of particular note is how pretraining a network on lower fidelity data, e.g. 1D analytical results, greatly improves the network's ability to learn more complex, higher fidelity data. Finally, the dependency of the acceleration time on various laser and plasma parameters is explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Discovering the nature of neutrinos: How nuclear theory will advance this grand endeavor. Final report

Why is there more matter than antimatter in the visible universe? Are neutrinos their own antiparticles? These are some of the most profound questions in science. The detection of a (0vββ) neutrinoless doublebeta decay and the measurement of its half-life is one of the most important experimental endeavors in science because it will answer these questions. Paramount to these measurements are accurate predictions with quantified uncertainties of the 0vββ-decay nuclear transitions, especially for the germanium-76 and xeon-136 nuclei, two candidate materials for building the next generation of DOE funded 0vββ-decay experiments. These predictions will guide the Office of Science’s down selection of experiments as well as aid in determining how much material is needed by these experiments. We studied a specific difficult to assess source of uncertainty that will impact coming microscopic predictions, uncertainty which arises from an incomplete yet systematically improvable model of interactions between nucleons and of nucleons with the other particles involved in decay process, referred to as the theory uncertainty. We employed a surrogate model of the germanium-76 nucleus, and its decay products, just detailed enough to adequately mimic the decaying nucleons need for a reasonable measure of this uncertainty and nothing more, avoiding the immense computational expense required in quantifying uncertainties of the full calculation. We found that microscopic calculations of this process can be expected to achieve relative theory uncertainties around 30%, including an unconstrained contribution that had the potential to spoil microscopic calculations. This results in a nearly order of magnitude on previously estimated uncertainties for this rare decay process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Uncertainty Quantification of Fatigue Behavior of Rough AM Surfaces and Microstructures to Enable Hydrogen Gas Turbine

Modifying fossil-fueled industrial gas turbines to utilize low or zero-carbon fuels, such as hydrogen or hydrogen-natural gas blends, is a complex endeavor. The successful implementation of this technology hinges on three key design criteria: (1) developing new fuel injectors capable of efficiently burning alternative fuels, (2) ensuring manufacturability to meet cost and time-to-market goals, and (3) achieving component durability in the demanding environment of an operating gas turbine. Additive manufacturing (AM) accelerates product development, yet concerns persist regarding the durability of parts with rough AM surfaces. A fully experimental approach to quantify the fatigue performance of rough AM microstructures is both costly and labor-intensive. To address this, ORNL and Solar Turbines Incorporated (Solar) employed a crystal plasticity finite element (CPFE) model to identify the factors influencing AM surface fatigue behavior. These CPFE findings, combined with targeted experimental data, were used to develop a computationally efficient surrogate model suitable for assessing the lifespan of gas turbine engine components.

08 HYDROGEN↗

Modeling a Thermionic Electron Source Using a Physics-Informed Neural Network

We explore the application of Physics-Informed Neural Networks (PINNs) for simulation of thermionic electron sources. This is motivated by the need for quick surrogate models used to simulate such sources within a digital twin of a complete particle accelerator. Here, a PINN was developed on a simplified model of the thermionic source: the planar diode. This model very accurately simulated the system, and performed significantly better than a traditional neural network while also using less training data. We hope to apply this proof-of-concept in motivating the development of a PINN model for a full thermionic electron source at the University of Chicago.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Reduced-dimension Bayesian optimization for model calibration of transient vapor compression cycles

Development and calibration of first-principles dynamic models of vapor compression cycles (VCCs) is of critical importance for applications that include control design and fault detection and diagnostics. Nevertheless, the inherent complexity of models that are represented by large systems of differential–algebraic equations leads to significant challenges for model calibration processes that utilize classical gradient-based methods. Bayesian optimization (BO) is a sample-efficient and gradient-free approach using a probabilistic surrogate model and optimal search over a feasible parameter space. Despite the benefits of BO in reducing computational costs, challenges remain in dealing with a high-dimensional calibration task resulting from a large set of parameters that have significant impacts on system behavior and need to be calibrated simultaneously. This paper presents a reduced-dimension BO framework for calibrating transient VCCs models where the calibration space is projected to a low-dimensional subspace for accelerating convergence of the solution algorithm and consequently reducing the number of transient simulations. The proposed approach was demonstrated via two case studies associated with different VCC applications where 10 parameters were calibrated in each case using laboratory measurements. The reduced-dimension BO framework only required 1 / 8 th of the iterations associated with a standard BO method that deals with high-dimensional calibration parameters for converged solutions and yielded comparable accuracy. Furthermore, both calibrated models revealed significant accuracy improvements compared to uncalibrated models.

Ma, Jiacheng↗

Enhanced Beam Diagnostics with Existing BPPMs via GPU-powered Multi-Particle Simulation

This research aims to utilize the multi-particle code, High-Performance Simulator (HPSim), to realistically model the Side-Coupled-Cavity Linac (CCL) lattice of the LANSCE accelerator. This new model would allow us to predict the beam’s bunch length (the longitudinal spread), which is unavailable for individual accelerating modules or only accessible at the end of the linac. However, a correct bunch length is critical for the high-energy beam transport after the CCL. Its impact would be most significant in the Proton Storage Ring (PSR), where we should be able to reduce losses for the circulating beam. The PSR is scheduled to have a 25% current increase for the neutron spallation target upgrade at the Lujan Center. A highly bunched beam would be necessary to reduce the particle losses and lower the radiation levels produced from the ring. A realistic HPSim model with >1M macro-particles can help tackle the beam losses at the sub-percent level. This new work would also create a realistic surrogate model for future machine learning projects.

43 PARTICLE ACCELERATORS↗

Effectively using multifidelity optimization for wind turbine design

Abstract. Wind turbines are complex multidisciplinary systems that are challenging to design because of the tightly coupled interactions between different subsystems. Computational modeling attempts to resolve these couplings so we can efficiently explore new wind turbine systems early in the design process. Low-fidelity models are computationally efficient but make assumptions and simplifications that limit the accuracy of design studies, whereas high-fidelity models capture more of the actual physics but with increased computational cost. This paper details the use of multifidelity methods for optimizing wind turbine designs by using information from both low- and high-fidelity models to find an optimal solution at reduced cost. Specifically, a trust-region approach is used with a novel corrective function built from a nonlinear surrogate model. We find that for a diverse set of design problems – with examples given in rotor blade geometry design, wind turbine controller design, and wind power plant layout optimization – the multifidelity method finds the optimal design using 38 %–58 % of the computational cost of the high-fidelity-only optimization. The success of the multifidelity method in disparate applications suggests that it could be more broadly applied to other wind energy or otherwise generic applications.

17 WIND ENERGY↗

Expanding the representation of aerosol, cloud, and precipitation processes with graph network-based simulators

We explored a novel framework for simulating the small-scale processes that drive the evolution of aerosol, cloud, and precipitation particles, which are a critical gap in the predictive understanding of weather and climate. Particle-based methods have emerged as an effective tool for modeling aerosol-cloud-precipitation interactions, but existing particle-based models are computationally too expensive to simulate the large domains relevant for the atmosphere or to represent the full suite of relevant processes. The lack of a comprehensive and efficient reference model is a critical bottleneck in our understanding of cloud and precipitation processes and our ability to parameterize these processes for regional- and global-scale simulations. To address this need, we explored an approach to accelerate and expand particle-based models using a new machine learning approach, graph network-based simulators (GNS). Rather than modeling the evolution of the system by numerically integrating continuity equations, the GNS represents dynamics through learned message passing. Our aim was to develop fast and accurate surrogate models for particle-based simulations. We explored applying GNS to simulate cloud droplet transport, growth, and evaporation under turbulent conditions, but we found the GNS over-smoothed the simulations. We then applied the GNS to simulate aerosol dynamics through gas condensation and found the GNS was able to reproduce the benchmark, physics-based simulation with high accuracy.

54 ENVIRONMENTAL SCIENCES↗

Uncertainty Quantification of Fatigue Behavior of Rough AM Surfaces and Microstructures to Enable Hydrogen Gas Turbine Combustion

Modification of fossil-fueled industrial gas turbines to accept no/low carbon fuels (Hydrogen, H2/natural gas blends) is a significant undertaking. Successful deployment of this technology sits at the intersection of three design criteria (1) new functional fuel injectors that can burn these fuels, (2) manufacturability to meet cost and time-to-market targets, and (3) durability in the harsh environment of an operating turbine. Additive manufacturing (AM) provides accelerated product development. However, uncertainty remains around the durability of parts with rough AM surfaces. A fully experimental approach towards quantifying fatigue performance of rough AM microstructures is costly and laborious. Instead, Solar Turbines Incorporated (Solar) proposes the use of a crystal plasticity finite element (CPFE) model to quantify the factors that drive AM surface fatigue behavior. Solar will use the CPFE results, along with targeted experimental data, to train a computationally efficient surrogate model that can be incorporated into existing turbine part lifing methods.

08 HYDROGEN↗