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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 181 records · Page 10

Neural-based time series forecasting of loss of coolant accidents in nuclear power plants

During the last few years, deep learning in neural networks has demonstrated impressive successes in the areas of computer vision, speech and image recognition, text generation, and many others. However, sensitive engineering areas such as nuclear engineering benefited less from these efficient techniques. In this work, deep learning expert systems are utilized to model and predict time series progression of a design-basis nuclear accident, featuring a loss of coolant accident. Two major findings are accomplished in this work. First, the ability to train expert systems with high accuracy, which could help nuclear power plant operators to figure out plant responses during the accident. Second, building fast, efficient, and accurate deep models to simulate nuclear phenomena, which could be valuable to nuclear computational science. In this work, large amount of time series data is obtained from simulation tools by simulating different conditions of the base-case/nominal accident scenario. Four critical outputs/responses are monitored during the accident (e.g. temperature, pressure, break flow rate, water level). Two approaches are adopted in this work. The first approach is to use feedforward deep neural networks (DNN) to fit all time steps and outputs in a single model. The second approach is to use long short-term memory (LSTM) to fit all time steps together for each reactor response separately. Both DNN and LSTM demonstrate very good performance in predicting the test and base-case scenarios, with accuracy as low as 92% and as high as 99%, where these test scenarios are unknown to the expert systems and are not included in the model training. In addition, both approaches demonstrate a significant reduction in computational costs, as the deep expert system is able to accurately predict the accident 100,000 times faster than the original simulation tool. Given sufficient data, the methodology adopted in this study demonstrates that DNN/LSTM expert systems can be used as a decision support system to model advanced time series phenomena within nuclear power plants with high accuracy and negligible computational costs.

42 ENGINEERING↗

Physics-based control-oriented modeling of the current density profile evolution in NSTX-Upgrade

Active control of the toroidal current density profile is among those plasma control milestones that the National Spherical Torus eXperiment-Upgrade (NSTX-U) program must achieve to realize its next-step operational goals. Motivated by the coupled, nonlinear, multivariable, distributed-parameter plasma dynamics, the first step towards control design is the development of a physics-based, control-oriented model for the current profile evolution in response to non-inductive current drives and heating systems. The evolution of the toroidal current density profile is closely related to the evolution of the poloidal magnetic flux profile, whose dynamics is modeled by a nonlinear partial differential equation (PDE) referred to as the magnetic-flux diffusion equation (MDE). The proposed control-oriented model predicts the spatial-temporal evolution of the current density profile by combining the nonlinear MDE with physics-based correlations obtained at NSTX-U for the electron density, electron temperature, and non-inductive current drives (neutral beams). The resulting first-principles-driven, control-oriented model is tailored for NSTX-U based on predictions by the time-dependent transport code TRANSP. Furthermore, main objectives and possible challenges associated with the use of the developed model for the design of both feedforward and feedback controllers are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Computationally efficient CFD prediction of bubbly flow using physics-guided deep learning

To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow simulation using coarse-mesh CFD, to achieve a comparable accuracy as fine-mesh simulations with fast-running feature. In this work, by defining physics-guided parameters and variable gradients as physical features, FSM has the capability to capture the underlying local patterns in the coarse-mesh CFD simulation. Massive low-fidelity data and respective high-fidelity data are used to explore the underlying information relevant to the main simulation errors and the effects of phenomenological scaling. By learning from previous simulation data, a surrogate model using deep feedforward neural network (DFNN) can be developed and trained to estimate the simulation error of coarse-mesh CFD. In a demonstration case of two-phase bubbly flow, the DFNN model well captured and corrected the unphysical “peaks” in the velocity and void fraction profiles near the wall in the coarse-mesh configuration, even for extrapolative predictions. The research documented supports the feasibility of the physics-guided deep learning methods for coarse mesh CFD simulations which has a potential for the efficient industrial design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Classification of machine learning frameworks for data-driven thermal fluid models

Thermal fluid processes are inherently multi-physics and multi-scale, involving mass-momentum-energy transport phenomena at multiple scales. Thermal fluid simulation (TFS) is based on solving conservative equations, for which – except for “first-principles” direct numerical simulation – closure relations (CRs) are required to provide microscopic interactions or so-called sub-grid-scale physics. In practice, TFS is realized through reduced-order modeling, and its CRs as low-fidelity models can be informed by observations and data from relevant and adequately evaluated experiments and high-fidelity simulations. This paper is focused on data-driven TFS models, specifically on their development using machine learning (ML). Five ML frameworks are introduced including physics-separated ML (PSML or Type I ML), physics-evaluated ML (PEML or Type II ML), physics-integrated ML (PIML or Type III ML), physics-recovered (PRML or Type IV ML), and physics-discovered ML (PDML or Type V ML). The frameworks vary in their performance for different applications depending on the level of knowledge of governing physics, source, type, amount and quality of available data for training. Notably, outlined for the first time in this paper, Type III models present stringent requirements on modeling, substantial computing resources for training, and high potential in extracting value from “big data” in thermal fluid research. Here the current paper demonstrates and investigates ML frameworks in three examples. First, we utilize the heat diffusion equation with a nonlinear conductivity model formulated by convolutional neural networks (CNNs) and feedforward neural networks (FNNs) to illustrate the applications of Type I, Type II, Type III, and Type V ML. The results indicate a preference for Type II ML under deficient data support. Type III ML can effectively utilize field data, potentially generating more robust predictions than Type I and Type II ML. CNN-based closures exhibit more predictability than FNN-based closures, but CNN-based closures require more training data to obtain accurate predictions. Second, we illustrate how to employ Type I ML and Type II ML frameworks for data-driven turbulence modeling using reference works. Third, we demonstrate Type I ML by building a deep FNN-based slip closure for two-phase flow modeling. The results show that deep FNN-based closures exhibit a bounded error in the prediction domain.

42 ENGINEERING↗

Data-driven prediction of geometry- and toolpath sequence-dependent intra-layer process conditions variations in laser powder bed fusion

Geometrical features and toolpath sequence are two important factors that cause process condition variations, such as variations in the meltpool temperature or meltpool size, that might lead to undesired material properties in the laser powder bed fusion (LPBF) process. Due to the high dynamics and complex physics of the LPBF process, it is difficult to predict variations in process conditions with simulations alone. Advances in measurement technology and computational technologies open up new possibilities for smart manufacturing. In this paper, a data-driven method to predict intra-layer variations in the processing conditions that source from the toolpath sequence and part geometry is presented. The approach is demonstrated using two-color on-axis pyrometer measurements. Three demonstration cases are presented in which it is demonstrated (1) how the trained predictive model can be used as a filter to ease the interpretation of process variations and discover patterns related to toolpath and part geometry, and (2) how to generate predictions that can be used for feedforward control, i.e., for adjusting laser power or scanning speed along the toolpath using a meltpool temperature prediction model generated based on on-axis measurements. Results show that the developed prediction model is able to meaningfully predict process variations resulted from toolpath sequence and geometry. Predictions are aligned with the results from the related work of others and for the case of 180° laser path turnarounds in our high-speed X-ray imaging experiments. In conclusion, the potential issues related to the current maturity status of the process and measuring equipment that could in practice affect the performance of the proposed solutions are also discussed.

42 ENGINEERING↗

Navigating high-dimensional process-structure–property relations in nanocrystalline Pt-Au alloys with machine learning

For decades, materials scientists have relied on the process-structure–property paradigm to guide investigations into material behaviors. Traditional studies often examine a limited number of process-structure–property variables, striving to elucidate mechanisms governing material response. However, this approach is time consuming and can limit exploration, as well as the discovery of process-structure–property relations in novel materials. In this paper, we combined combinatorial sputter deposition and multi-modal high-throughput materials characterization with feedforward neural networks to establish high-dimensional process-structure–property relations in Pt-Au alloys, yielding nanocrystalline alloys with high hardness and low resistivity relevant to electrical contact switch applications. We mapped three indicators of process conditions (composition and two atomic deposition characteristics) onto four indicators of material structure (X-ray diffraction, film thickness, density, and surface roughness) and two indicators of material properties (hardness and resistivity), resulting in 784 unique combinations evaluated over a 13-dimensional space. The neural networks predicted Pt-Au alloys with 18–24 at.% Au, when deposited at specific conditions, to have a nanoindentation hardness up to 7.2 GPa. This high hardness value, comparable to some steels, represents a 3-fold improvement in hardness over “hard gold”, a commonly used electrical contact alloy, while maintaining requisite electrical conductivity. The neural network models provide an avenue to identify expected process windows capable of maximizing material performance.

Electrical contact materials↗

Multiobjective optimization of nuclear microreactor reactivity control system operation with swarm and evolutionary algorithms

To improve the marketability of novel microreactor designs, there is a need for automated and optimal control of these reactors. This paper presents a methodology for performing multiobjective optimization of control drum operation for a microreactor under normal and off-nominal conditions. Here, two different case studies are used where the control drum configuration is optimized for the reactor to be critical with some desired power distribution that would satisfy peaking limits. A surrogate model for power distribution is developed based on a feedforward neural network. The process for determining weights for scalarization of the multiobjective optimization problem is also detailed. Six optimization algorithms: evolutionary strategies, differential evolution, grey wolf optimization, Harris hawks optimization, moth flame optimization and particle swarm optimization, are all applied to these cases and the results analyzed. Although all these algorithms will demonstrate optima-seeking behavior, for real-time control it is necessary to identify the best algorithm to efficiently provide reasonable optima without operator interference. The moth flame optimization algorithm was found to perform particularly well on both cases. Overall, it was found that the algorithms capable of supplying the best optima were also the most consistent. Finally, the found optima were verified with the original model used to train surrogates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Development of machine learning framework for interface force closures based on bubble tracking data

Interfacial force closures in the two-fluid model play a critical role for the predictive capabilities of void fraction distribution. However, the practices of interfacial force modeling have long been challenged by the inherent physical complexity of the two-phase flows. The rapidly expanding computational capabilities in the recent years have made high-fidelity data from the interface-captured direct numerical simulation become more available, and hence potential for data-driven interfacial force modeling has prevailed. In this work, we established a data-driven modeling framework integrated to the HZDR multiphase Eulerian-Eulerian framework for computational fluid dynamics simulations. The data-driven framework is verified in a benchmark problem, where a feedforward neural network managed to capture the non-linear mapping between bubble Reynolds number and drag coefficient and reproduce the void distribution resulting from the baseline model in the test case. The second focus is on utilizing the bubble tracking data set to form a closure for the bubble drag in the turbulent bubbly flow, in which the drag coefficient is set to be correlated with the bubble Reynolds number and the Eötvös number. Pseudo-steady state filtering in the Frenet Frame was carried out to obtain the drag coefficient from the turbulent bubbly flow data. The performance of the data-driven drag model is also examined through a case study, where improvement of model’s prediction near-wall is regarded necessary. In conclusion, discussion and further plans of investigation are provided.

42 ENGINEERING↗

Beyond interpolation: Physics-inspired gating transformers for extrapolating irradiation conditions to novel nuclear fuels

The qualification of advanced nuclear fuels relies on irradiation experiments in test reactors that emulate commercial conditions. Designing these tests requires accurate prediction of key irradiation quantities, particularly heat generation rate and burnup, yet obtaining them typically involves computationally expensive multi-step simulation workflows. We propose a physics-inspired gating transformer (PIGT) that integrates an inverse-square, distance-based attenuation into the encoder representation to bias attention toward physically relevant spatial relationships while retaining data-driven flexibility. Using MiniFuel irradiation data from the High Flux Isotope Reactor at Oak Ridge National Laboratory, we benchmark against ensemble methods, feedforward and recurrent networks, convolutional models, and standard transformers. While baseline models perform well under interpolation, they exhibit a pronounced generalization gap when evaluated on fuels not included in the training set. The proposed model consistently improves extrapolative accuracy and stability, yielding the strongest performance on unseen fuel configurations. These results indicate that a lightweight physics structure embedded within attention mechanisms can substantially improve robustness, enabling more reliable surrogate predictions to accelerate the design of nuclear fuel irradiation experiments.

Fuel qualification↗

Uncertainty quantification for Multiphase-CFD simulations of bubbly flows: a machine learning-based Bayesian approach supported by high-resolution experiments

In this paper, we developed a machine learning-based Bayesian approach to inversely quantify and reduce the uncertainties of multiphase computational fluid dynamics (MCFD) simulations for bubbly flows. The proposed approach is supported by high-resolution two-phase flow measurements, including those by double-sensor conductivity probes, high-speed imaging, and particle image velocimetry. Local distributions of key physical quantities of interest (QoIs), including the void fraction and phasic velocities, are obtained to support the Bayesian inference. In the process, the epistemic uncertainties of the closure relations are inversely quantified while the aleatory uncertainties from stochastic fluctuations of the system are evaluated based on experimental uncertainty analysis. The combined uncertainties are then propagated through the MCFD solver to obtain uncertainties of the QoIs, based on which probability-boxes are constructed for validation. The proposed approach relies on three machine learning methods: feedforward neural networks and principal component analysis for surrogate modeling, and Gaussian processes for model form uncertainty modeling. The whole process is implemented within the framework of an open-source deep learning library PyTorch with graphics processing unit (GPU) acceleration, thus ensuring the efficiency of the computation. The results demonstrate that with the support of high-resolution data, the uncertainties of MCFD simulations can be significantly reduced. The proposed approach has the potential for other applications that involve numerical models with empirical parameters.

42 ENGINEERING↗

Online LIBS–ML Framework for Dynamic Characterization of Heterogeneous Waste-Derived Gasification Feedstocks

LIBS−ML framework for real time feedstock characterization during continuous conveyor transport Heterogeneous waste derived feedstocks (e.g., waste coal, biomass and blends) introduce rapid variability in heating value and ash chemistry that affect gasifier operation, yet conventional laboratory characterization techniques are too slow to support proactive control. To address this gap, this study reports on an online, in situ, dynamic characterization framework that couple’s laser-induced breakdown spectroscopy (LIBS) with leakage safe machine learning (ML) regression to deliver real time, decision quality predictions of gasifier relevant properties. A controlled sample matrix spanning two different waste coals, two different biomasses, and engineered blends under two particle size conditions were constructed and benchmarked using standardized laboratory analyses for proximate/ultimate properties and ash composition. LIBS spectra were acquired dynamically as material flowed on a conveyor belt, using high energy 1064 nm laser ablation and shot averaging to improve repeatability and precision. Supervised regression models (multi layer perceptron (MLP) /artificial neural network (ANN), random forest (RF), and support vector regression (SVR)) and an optimized weighted ensemble were trained on emission line feature sets using nested cross validation with Bayesian hyperparameter tuning and validated against an independent hold out set. The proposed LIBS−ML workflow achieves near laboratory predictive fidelity across parametric targets (including higher heating value (HHV), ash content, fixed carbon, sulfur, major ash forming oxides, and initial deformation temperature (IDT)), with the weighted ensemble providing a robust default predictor under dynamic measurement conditions. These results demonstrate a practical pathway for real time feedstock characterization that can enable feedforward adjustments and more resilient gasifier operation for variable quality waste derived fuels.

Biomass↗

Dynamic Modeling and Control Studies of a Two-Stage Bubbling Fluidized Bed Adsorber-Reactor for Solid-Sorbent CO{sub 2} Capture

A one-dimensional, non-isothermal, pressure-driven dynamic model has been developed for a two-stage bubbling fluidized bed (BFB) adsorber-reactor for solid-sorbent carbon dioxide (CO{sub 2}) capture using Aspen Custom Modeler® (ACM). The BFB model for the flow of gas through a continuous phase of downward moving solids considers three regions: emulsion, bubble, and cloud-wake. Both the upper and lower reactor stages are of overflow-type configuration, i.e., the solids leave from the top of each stage. In addition, dynamic models have been developed for the downcomer that transfers solids between the stages and the exit hopper that removes solids from the bottom of the bed. The models of all auxiliary equipment such as valves and gas distributor have been integrated with the main model of the two-stage adsorber reactor. Using the developed dynamic model, the transient responses of various process variables such as CO{sub 2} capture rate and flue gas outlet temperatures have been studied by simulating typical disturbances such as change in the temperature, flowrate, and composition of the incoming flue gas from pulverized coal-fired power plants. In control studies, the performance of a proportional-integral-derivative (PID) controller, feedback-augmented feedforward controller, and linear model predictive controller (LMPC) are evaluated for maintaining the overall CO{sub 2} capture rate at a desired level in the face of typical disturbances.

42 ENGINEERING↗

A Deep Learning Parameterization for Ozone Dry Deposition Velocities

Abstract The loss of ozone to terrestrial and aquatic systems, known as dry deposition, is a highly uncertain process governed by turbulent transport, interfacial chemistry, and plant physiology. We demonstrate the value of using Deep Neural Networks (DNN) in predicting ozone dry deposition velocities. We find that a feedforward DNN trained on observations from a coniferous forest site (Hyytiälä, Finland) can predict hourly ozone dry deposition velocities at a mixed forest site (Harvard Forest, Massachusetts) more accurately than modern theoretical models, with a reduction in the normalized mean bias (0.05 versus ~0.1). The same DNN model, when driven by assimilated meteorology at 2° × 2.5° spatial resolution, outperforms the Wesely scheme as implemented in the GEOS‐Chem model. With more available training data from other climate and ecological zones, this methodology could yield a generalizable DNN suitable for global models.

Silva, S. J.↗

Secure quantum remote state preparation of squeezed microwave states

Quantum communication protocols based on nonclassical correlations can be more efficient than known classical methods and offer intrinsic security over direct state transfer. In particular, remote state preparation aims at the creation of a desired and known quantum state at a remote location using classical communication and quantum entanglement. We present an experimental realization of deterministic continuous-variable remote state preparation in the microwave regime over a distance of 35 cm. By employing propagating two-mode squeezed microwave states and feedforward, we achieve the remote preparation of squeezed states with up to 1.6 dB of squeezing below the vacuum level. Finally, security of remote state preparation is investigated by using the concept of the one-time pad and measuring the von Neumann entropies. We find nearly identical values for the entropy of the remotely prepared state and the respective conditional entropy given the classically communicated information and, thus, demonstrate close-to-perfect security.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Standardized excitable elements for scalable engineering of far-from-equilibrium chemical networks

Engineered far-from-equilibrium synthetic chemical networks that pulse or switch states in response to environmental signals could precisely regulate the kinetics of chemical synthesis or self-assembly. Currently, such networks must be extensively tuned to compensate for the different activities of and unintended reactions between a network’s various chemical components. Modular elements with standardized performance could be used to rapidly construct networks with designed functions. Here we develop standardized excitable chemical regulatory elements, termed genelets, and use them to construct complex in vitro transcriptional networks. We develop a protocol for identifying >15 interchangeable genelet elements with uniform performance and minimal crosstalk. Furthermore, these elements can be combined to engineer feedforward and feedback modules whose dynamics match those predicted by a simple kinetic model. Modules can then be rationally integrated and organized into networks that produce tunable temporal pulses and act as multistate switchable memories. Standardized genelet elements, and the workflow to identify more, should make engineering complex far-from-equilibrium chemical dynamics routine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Logical quantum processor based on reconfigurable atom arrays

Suppressing errors is the central challenge for useful quantum computing, requiring quantum error correction (QEC) for large-scale processing. However, the overhead in the realization of error-corrected ‘logical’ qubits, in which information is encoded across many physical qubits for redundancy, poses substantial challenges to large-scale logical quantum computing. Here we report the realization of a programmable quantum processor based on encoded logical qubits operating with up to 280 physical qubits. Using logical-level control and a zoned architecture in reconfigurable neutral-atom arrays, our system combines high two-qubit gate fidelities, arbitrary connectivity, as well as fully programmable single-qubit rotations and mid-circuit readout. Operating this logical processor with various types of encoding, we demonstrate improvement of a two-qubit logic gate by scaling surface-code distance from d = 3 to d = 7, preparation of colour-code qubits with break-even fidelities, fault-tolerant creation of logical Greenberger–Horne–Zeilinger (GHZ) states and feedforward entanglement teleportation, as well as operation of 40 colour-code qubits. Finally, using 3D [[8,3,2]] code blocks, we realize computationally complex sampling circuits with up to 48 logical qubits entangled with hypercube connectivity with 228 logical two-qubit gates and 48 logical CCZ gates. We find that this logical encoding substantially improves algorithmic performance with error detection, outperforming physical-qubit fidelities at both cross-entropy benchmarking and quantum simulations of fast scrambling. These results herald the advent of early error-corrected quantum computation and chart a path towards large-scale logical processors.

74 ATOMIC AND MOLECULAR PHYSICS↗

Probing the Kitaev honeycomb model on a neutral-atom quantum computer

Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly correlated fermions are central to our understanding of quantum chemistry and materials problems, and can lead to exotic, topological phases of matter. However, owing to the non-local nature of fermions, such models are challenging to simulate with qubit devices. Here we realize a digital quantum simulation architecture for two-dimensional fermionic systems based on reconfigurable atom arrays. We utilize a fermion-to-qubit mapping based on Kitaev’s model on a honeycomb lattice, in which fermionic statistics are encoded using long-range entangled states. We prepare these states efficiently using measurement and feedforward, realize subsequent fermionic evolution through Floquet engineering with tunable entangling gates interspersed with atom rearrangement, and improve results with built-in error detection. Leveraging this fermion description of the Kitaev spin model, we efficiently prepare topological states across its complex phase diagram and verify the non-Abelian spin-liquid phase by evaluating an odd Chern number. We further explore this two-dimensional fermion system by realizing tunable dynamics and directly probing fermion exchange statistics. Finally, we simulate strong interactions and study the dynamics of the Fermi–Hubbard model on a square lattice. These results pave the way for digital quantum simulations of complex fermionic systems for materials science, chemistry and high-energy physics.

atomic and molecular physics↗