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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 19 records

Learning continuous models for continuous physics

Abstract Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach is that ML models are typically trained on discrete data, using ML methodologies that are not aware of underlying continuity properties. This results in models that often do not capture any underlying continuous dynamics—either of the system of interest, or indeed of any related system. To address this challenge, we develop a convergence test based on numerical analysis theory. Our test verifies whether a model has learned a function that accurately approximates an underlying continuous dynamics. Models that fail this test fail to capture relevant dynamics, rendering them of limited utility for many scientific prediction tasks; while models that pass this test enable both better interpolation and better extrapolation in multiple ways. Our results illustrate how principled numerical analysis methods can be coupled with existing ML training/testing methodologies to validate models for science and engineering applications.

97 MATHEMATICS AND COMPUTING↗

Modeling Continuous Online Refueling with SCALE 6.3.1 and Serpent-2 in the EIRENE Novel Molten Salt Reactor Design

The Molten Salt Reactor (MSR) is a Generation IV advanced fission reactor design in which the coolant, and in some cases the fuel itself, is in the form of liquid molten alkali-halide salts with a fluoride or chloride ionic base. In liquid-fueled MSRs, reactor refueling may be performed online, where fresh fuel salt is added to the core during operation without the need for shutdown periods. Refueling for these reactor designs is typically modeled using either a batch or continuous refueling approach, both of which can be simulated with the SCALE 6.3.1 and Serpent-2 code systems. However, the specific manner in which they are implemented can vary depending upon the desired rate of refueling, whether the refueling rate is constant or variable, and consideration of salt drainage for systems where the in-core salt volume is kept constant. In a novel MSR fuel cycle concept termed the “Sourdough” fuel cycle, fuel salt is allowed to “grow” within the core, with excess salt either being transferred to an external holding tank to maintain a constant core volume or diverted to an upper plenum within the core to allow for volume growth. In this work, continuous refueling was modeled in a thermal-spectrum, LEU-fueled, small MSR design operating with the Sourdough fuel cycle using the SCALE 6.3.1 and Serpent-2 codes. Two different continuous refueling approaches were simulated, with the performance of each being compared to determine which is most suitable for use with the Sourdough fuel cycle concept.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quality Assurance Project Plan for the Salish Sea Model – Continuing Development of New Capabilities and Applications: European Green Crab (EGC) Larval Transport, Coupling to VELMA and Atlantis, Performance Improvements and Diagnostic Applications

This quality assurance project plan (QAPP) is for proposed FY24-FY27 efforts to (a) develop/expand a predictive European Green Crab (EGC) larval dispersal model for the Salish Sea, (b) add linkage between VELMA (Visualizing Ecosystem Land Management Assessments) watershed model and Atlantis model (ecosystem dynamics and food web) through SSM, and (c) continue SSM capability development through the addition of metals, harmful algal blooms (HABs), and FVCOM-LTRANS (Lagrangian Larval Transport) modules.

54 ENVIRONMENTAL SCIENCES↗

Flame Chemistry Workshop: a perspective on challenges and strategic actions in combustion experiments and chemical kinetics modeling

Continued progress in the development of predictive models for combustion chemistry—including ignition and flame behavior, species evolution, and combustion system performance—relies on overcoming enduring and emerging challenges in experimental measurements, theoretical formulations, and chemical kinetics mechanism construction. As combustion science continues to coincide with advances in sustainable fuels development, plasma technologies, and automated modeling capabilities, the need for coordinated, community-driven strategies is essential. The Flame Chemistry Workshop (FCWS), held biennially before the International Symposium on Combustion, serves as a dedicated platform to identify, consolidate, and address these challenges in a structured and collaborative manner. This perspective arises from discussions at the 7th FCWS in Milan, Italy (2024), and presents a collective view of the critical barriers currently limiting progress. Across the five technical domains discussed during the 7th FCWS – sustainable fuels combustion, advanced diagnostics for combustion measurements, experiments and modeling in plasma combustion, artificial intelligence and automated methods for theory and mechanisms generation, and chemical kinetic models—a series of persistent and emerging scientific challenges were identified, highlighting the need for deeper integration between three areas: theory, experiments, and modeling. In conclusion, the present article concisely describes present challenges that were identified in each of the technical domains in an effort to streamline and coordinate solutions to accelerate progress in combustion science.

Chemical kinetics↗

Continual Load Modelling

Lack of harmonic rich datasets limits the ability to have fine grained load models at grid edge. We aim to develop mathematical models for power electronic based load combinations at grid edge to help replicate current and future evolving load conditions

Vasios, Orestis↗

Air Force Institute of Technology Dust Cloud Model Vertical Dispersion

The Air Force Institute of Technology (AFIT) has developed and refined a nuclear dust cloud model for modeling nuclear fallout, and the dust mass and radiation encountered by aircraft flying through a nuclear dust cloud. Recently, a question was raised requesting an explanation of why the vertical mass and activity distributions had an anomalous shape for yields above 1 Mt. This report explains that the anomalous shape occurs because the dust cloud model is a discrete numeric model, and not a continuous model.

54 ENVIRONMENTAL SCIENCES↗

A Perspective on Data and Privacy for AI in Healthcare [Industrial and Governmental Activities]

As large language models continue to push the bounds of AI model size, they are also being trained on unprecedented volumes of data. While individual hospitals are estimated to produce petabytes of data per year, only a small fraction is currently being used for developing AI models. Additionally, with such data resources available, healthcare is well-positioned to benefit from the current trends in AI. Moreover, the inherently multi-modal and longitudinal nature of clinical data – from omics to imaging to unstructured notes – provides a fertile ground for the development and application of cutting-edge architectures like foundation models.

Gounley, John [Oak Ridge National Laboratory (ORNL↗

pnnl-predictive-phenomics/csc052-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Bacillus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

Torres, Victor E.↗

pnnl-predictive-phenomics/csc040-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Rhodococcus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

McNaughton, Andrew [@PNNL]↗

pnnl-predictive-phenomics/csc043-gem

Genome-Scale Metabolic Model Continuous Validation with Memote for CarbStor Community Member Paenibacillus These repositories contain the continuous validation environment for an organism-specific genome-scale metabolic model (GEM) using Memote. Memote is a software tool that provides a suite of tests to ensure the quality and consistency of metabolic models. By integrating Memote into a continuous integration (CI) workflow, we can automatically validate updates to the GEM, ensuring that model modifications improve or maintain the model's integrity.

Zucker, Jeremy [Pacific Northwest National Laborat↗

Simulated moving bed-inspired method for continuous adsorptive denitrogenation of model fuel

Efficient, continuous routes for removing nitrogen-containing compounds from hydrothermal liquefaction-derived synthetic aviation fuel are needed to enable direct blending with conventional jet fuels. Here, we report a simulated moving bed-inspired process for adsorptive denitrogenation of a model fuel. Unlike conventional simulated moving bed systems, which are designed for sharp separations between similar solutes, this approach was run deliberately outside the classical separation region so that both pyridine and indole were removed together from the hydrocarbon stream. Alcohol solvents were used to regenerate the silica adsorbent, maintaining performance over extended operation and avoiding the downtime and energy demand associated with calcination. Under these conditions, the system demonstrates removal of more than 98% of nitrogen while cutting solvent use by 28% compared to batch operation. Classical modeling tools predicted column concentration profiles even in this nontraditional regime, suggesting a straightforward path to scaling. Together, these results motivate solvent-efficient, continuous denitrogenation strategies that could be integrated with biorefinery processes.

Adsorption↗

Adaptive Online Model Update Algorithm for Predictive Control in Networked Systems

In this article, we introduce an adaptive on-line model update algorithm designed for predictive control applications in networked systems, particularly focusing on power distribution systems. Unlike traditional methods that depend on historical data for offline model identification, our approach utilizes real-time data for continuous model updates. This method integrates seamlessly with existing online control and optimization algorithms and provides timely updates in response to real-time changes. This methodology offers significant advantages, including a reduction in the communication network bandwidth requirements by minimizing the data exchanged at each iteration and enabling the model to adapt after disturbances. Furthermore, our algorithm is tailored for non-linear convex models, enhancing its applicability to practical scenarios. The efficacy of the proposed method is validated through a numerical study, demonstrating improved control performance using a synthetic IEEE test case.

data-driven model predictive control↗

Towards a Robust Adaptive Digital Twin for Fusion Applications

The development of a digital twin system for fusion applications is essential for enhancing the prediction, analysis, and optimization of complex plasma processes. Machine learning (ML), particularly deep learning has demonstrated strong capabilities in modeling such highly nonlinear and intricate systems. However, two critical challenges limit the deployment of deep learning-based digital twins: Uncertainty Quantification (UQ) and data drift. UQ is vital for ensuring trustworthy predictions, especially in decision-support scenarios. Additionally, data-driven models are often sensitive to changes in the underlying data distribution, such as shot-to-shot variations in fusion experiments, which can lead to performance degradation over time. To address these challenges, we are developing an uncertainty-aware, adaptive digital twin framework. Our approach incorporates deep learning models enhanced with Gaussian Process approximations for predictive uncertainty estimation, coupled with an online learning mechanism that enables continuous model adaptation to new experimental data. This adaptive capability allows the data driven models to respond effectively to evolving plasma behaviors and equipment conditions. Specifically, to mitigate the effects of shot-to-shot drift, our system updates itself incrementally as new data becomes available, improving both robustness and fidelity. Our vision is to evolve this data driven model into a self-sustaining digital twin system that leverages UQ based feedback to continuously refine itself and potentially support real-time decision making. This presentation will cover a brief background on uncertainty quantification for ML, our ongoing effort on development of UQ capabilities for ML, our data science pipeline from data collection to model development and analysis and online learning framework for modeling coil deflection at DIII-D. I will also briefly touch upon opportunities and challenges in development of digital twin framework.

Sammuli, Brian [General Atomics]↗

Understanding the transient large amplitude oscillatory shear behavior of yield stress fluids

A full understanding of the sequence of processes exhibited by yield stress fluids under large amplitude oscillatory shearing is developed using multiple experimental and analytical approaches. A novel component rate Lissajous curve, where the rates at which strain is acquired unrecoverably and recoverably are plotted against each other, is introduced and its utility is demonstrated by application to the analytical responses of four simple viscoelastic models. Using the component rate space, yielding and unyielding are identified by changes in the way strain is acquired, from recoverably to unrecoverably and back again. The behaviors are investigated by comparing the experimental results with predictions from the elastic Bingham model that is constructed using the Oldroyd–Prager formalism and the recently proposed continuous model by Kamani, Donley, and Rogers in which yielding is enhanced by rapid acquisition of elastic strain. The physical interpretation gained from the transient large amplitude oscillatory shear (LAOS) data is compared to the results from the analytical sequence of physical processes framework and a novel time-resolved Pipkin space. The component rate figures, therefore, provide an independent test of the interpretations of the sequence of physical processes analysis that can also be applied to other LAOS analysis frameworks. Each of these methods, the component rates, the sequence of physical processes analysis, and the time-resolved Pipkin diagrams, unambigiously identifies the same material physics, showing that yield stress fluids go through a sequence of physical processes that includes elastic deformation, gradual yielding, plastic flow, and gradual unyielding.

Kamani, Krutarth M. (ORCID:0000000338975420)↗

CFD modeling of natural circulation in LiCl-KCl molten salt closed loop

Characterizing flow within a molten salt closed-loop system is crucial for assessing system requirements, evaluating performance, and identifying potential flaws. Direct flow measurement using instrumentation is challenging due to extreme environmental conditions and the limitations associated with measuring molten salt flow under natural convection. Here, this study aims to provide comprehensive insights into the thermal-hydraulic behavior of a closed loop, with a particular focus on temperature distribution and velocity prediction. The Computational Fluid Dynamics (CFD) model demonstrated the capability to effectively simulate and predict both temperature distributions and flow velocities within the molten salt loop. The CFD model's predictive capability was validated by its ability to replicate temperature measurements under varying boundary conditions. The analysis revealed that the CFD model tends to underpredict temperatures in the cold leg and overpredict them in the hot leg, highlighting the need for continuous model refinement and acknowledging the limitations of using a steady-state approach. Furthermore, the potential of using external temperature measurements to estimate internal molten salt temperatures and predict flow velocity was explored, revealing that this approach could introduce up to a 5.5% error in flow velocity calculations. Line probes mapping temperature distributions across the tube's cross-section and molten salt provided valuable insights into temperature gradients, emphasizing the need for a thermal conductivity equation for molten salt with lower uncertainty to achieve more accurate temperature predictions of the system.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Development and application of sorption mass transfer models for fission product transport in TRISO fuel systems using BISON

Fission product mass transfer within and between TRISO particle and compact layers is an important phenomenon. It directly impacts fission product release predictions, which are used as source terms for safety and licensing calculations. Modeling fission product transport within layers and across bonded interfaces is relatively straightforward under the assumptions of isotropic Fickian diffusion, concentration continuity, and flux continuity. Modeling fission product transport across gaps and debonded layers is more difficult. Gaps are known to form between the buffer and inner PyC (IPyC), and debonding may occur between the IPyC and silicon carbide (SiC). A new mass transfer model was developed to provide a more accurate and robust fission product release calculation by accounting for interlayer sorptivity. One importance of the new model is to account for temperature and material changes across the gap based on sorption isotherm. This work presents the development of the sorption behavioral model and a fission product trapping model, and analyses the subsequent fission product diffusion behavior, specifically cesium, through TRISO particles and compact materials using the BISON fuel performance code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A RELAP5-3D Model of the Lobo Lead Loop

The goal of our research is to build upon the capability of RELAP5-3D to model molten lead systems. Molten lead has several potential uses in future advanced reactors like the lead fast reactor or fusion reactors that utilize dual-coolant lead lithium blankets. This potential for use in future generations of reactors highlights the necessity to develop molten lead models to ensure that they can accurately predict the thermohydraulic behavior. We have developed a RELAP5-3D model of the Lobo Lead Loop facility, located at the University of New Mexico, to verify the accuracy of RELAP5-3D via comparison to existing computational fluid dynamics results and analytical calculations. It was found that RELAP5-3D accurately calculated radiative heat transfer (within < 1%) when compared to theoretical calculations. In addition, pressure drop calculations done in RELAP5-3D demonstrated reasonable agreement within 20 kPa, mostly within ~7-15%, when compared to the computational fluid dynamics model of the facility developed by the University of New Mexico, and captured the dependence of pressure drop on flow velocity accurately. Finally, a hypothetical loss of flow transient was imposed on the RELAP5-3D model to determine the feasibility of performing a similar experiment with the Lobo Lead Loop. It was found that such an experiment could be possible as the RELAP5-3D model indicated that the temperatures of the fluid would not exceed limiting temperatures of the structure (1658 K) nor the maximum temperature of the electromagnetic pump inlet (823 K). Although there is not experimental data to begin validation, the model will be readily available for future validation studies when the experimental data is generated, especially as the model continues to evolve over time. Furthermore, the results so far demonstrate a promising first step in the verification/validation of the RELAP5-3D model of the Lobo Lead Loop.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗