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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 433 records · Page 24

HLA-Clus: HLA class I clustering based on 3D structure

In a previous paper, we classified populated HLA class I alleles into supertypes and subtypes based on the similarity of 3D landscape of peptide binding grooves, using newly defined structure distance metric and hierarchical clustering approach. Compared to other approaches, our method achieves higher correlation with peptide binding specificity, intra-cluster similarity (cohesion), and robustness. Here we introduce HLA-Clus, a Python package for clustering HLA Class I alleles using the method we developed recently and describe additional features including a new nearest neighbor clustering method that facilitates clustering based on user-defined criteria. The HLA-Clus pipeline includes three stages: First, HLA Class I structural models are coarse grained and transformed into clouds of labeled points. Second, similarities between alleles are determined using a newly defined structure distance metric that accounts for spatial and physicochemical similarities. Finally, alleles are clustered via hierarchical or nearest-neighbor approaches. We also interfaced HLA-Clus with the peptide:HLA affinity predictor MHCnuggets. By using the nearest neighbor clustering method to select optimal allele-specific deep learning models in MHCnuggets, the average accuracy of peptide binding prediction of rare alleles was improved. The HLA-Clus package offers a solution for characterizing the peptide binding specificities of a large number of HLA alleles. This method can be applied in HLA functional studies, such as the development of peptide affinity predictors, disease association studies, and HLA matching for grafting. HLA-Clus is freely available at our GitHub repository (https://github.com/yshen25/HLA-Clus).

59 BASIC BIOLOGICAL SCIENCES↗

Exploiting Chemistry and Molecular Systems for Quantum Information Science

The power of chemistry to prepare new compositions of matter has driven the quest for new approaches to solve problems having global societal impact, such as renewable energy, healthcare, and information science. In the latter case, the intrinsic quantum nature of molecules offers intriguing new possibilities to advance the emerging field of Quantum Information Science (QIS). In this Perspective, we discuss how chemical systems and reactions can impact quantum computing, communication, and sensing. Hierarchical molecular design and synthesis, from small molecules to supramolecular assemblies, combined with new spectroscopic probes of quantum coherence and theoretical modeling of complex systems, offer a broad range of possibilities to realize practical QIS applications.

quantum computing, Spectrocopy, computational chem↗

Identification of a Delay Attack in the Secondary Control of Grid-Tied Inverter Systems

This work is developed for the identification of a denial-of-service cyberattack on the secondary controller of inverter systems which is connected to the power grid. The identification is made through the dynamic response of the reactive power (Q) of the system under attack. By observing the dynamic characteristic of Q, it is possible to correlate the attack with the nominal response of the hierarchical controller. The article shows that the occurrence of the attack can be identified through a supervisory control that runs a model in parallel. The article argues that after an early identification of the attack, a local controller can take action to mitigate its effects on the system’s response.

Roig Greidanus, Mateo D.↗

Deception-Based Cyber Attacks on Hierarchical Control Systems using Domain-Aware Koopman Learning

Industrial control systems are subject to cyber attacks that produce physical consequences. These attacks can be both hard to detect and protracted. Here, we focus on deception-based sensor bias attacks made against a hierarchical control system where the attacker attempts to be stealthy. We develop a a data-driven, optimization-based attacker model and use the Koopman operator to represent the system dynamics in a domain-aware and computationally efficient manner. Using this model, we compute several different attacks against a high-fidelity commercial building emulator and compare the impacts of those attacks to each other. Finally, we discuss some computational considerations and identify avenues for future research.

koopman operator, Cyber-Physical Security, machine↗

Highly-scalable, physics-informed GANs for learning solutions of stochastic PDEs

Uncertainty quantification for forward and inverse problems is a central challenge across physical and biomedical disciplines. We address this challenge for the problem of modeling subsurface flow at the Hanford Site by combining stochastic computational models with observational data using physics-informed GAN models. The geographic extent, spatial heterogeneity, and multiple correlation length scales of the Hanford Site require training a computationally intensive GAN model to thousands of dimensions. We develop a highly optimized implementation that scales to {\herogpucount} NVIDIA Volta GPUs. We develop a hierarchical scheme based on a multi-player game-theoretic approach for exploiting domain parallelism, map discriminators and generators to multiple GPUs, and employ efficient communication schemes to ensure training stability and convergence. Our implementation scales to {\heronodecount} nodes on the Summit supercomputer with a \weakscalingeff\% scaling efficiency, achieving peak and sustained half-precision rates of {\heropeakperf} PF/s and {\herosustainedperf} PF/s.

physics informed ML, machine learning, generative ↗

Expanded verification and validation studies of hypersonic aerodynamics with multiple physics-fidelity models

Hypersonic aerothermodynamics is an important domain of modern multiphysics simulation. The Multi-Fidelity Toolkit is a simulation tool being developed at Sandia National Laboratories to predict aerodynamic properties for compressible flows from a range of physics fidelities and computational speeds. These models include the Reynolds-averaged Navier–Stokes (RANS) equations, the Euler equations with momentum-energy integral technique (MEIT), and modified Newtonian aerodynamics with flat-plate boundary layer (MNA+FPBL) equations, and they can be invoked independently or coupled with hierarchical Kriging to interpolate between high-fidelity simulations using lower-fidelity data. However, as with any new simulation capability, verification and validation are necessary to gather credibility evidence. This work describes formal code- and solution-verification activities, as well as model validation with uncertainty considerations. Code verification activities on the MNA+FPBL model build on previous work by focusing on the viscous portion of the model. Viscous quantities of interest are compared against those from an analytical solution for flat-plate, inclined-plate, and cone geometries. The code verification methodology for the MEIT model is also presented. Test setup and results of code verification tests on the laminar and turbulent models within MEIT are shown. Solution-verification activities include grid-refinement studies on simulations that model the HIFiRE-1 wind tunnel experiments. These experiments are used for validation of all model fidelities. A thorough validation comparison with prediction error and uncertainty is also presented. Three additional HIFiRE-1 experimental runs are simulated in this study, and the solution verification and validation work examines the effects of the associated parameter changes on model performance. Finally, a study is presented that compares the computational costs and fidelities from each of the different models.

42 ENGINEERING↗

Multi-Agent Hierarchical Deep Reinforcement Learning for HVAC Control With Flexible DERs

As electricity consumption in commercial and residential buildings continues to rise, reducing energy costs presents an increasing challenge. Heating, ventilating, and air-conditioning (HVAC) systems, which typically account for 40%-50% of a building's energy use, are prime targets for energy savings. Intelligent control of HVAC temperature through the exploitation of HVAC load flexibility brings significant potential to reduce energy consumption and electricity expenses. The nonlinear models of HVAC systems challenge traditional control methods, while the uncertainty introduced by HVAC load flexibility complicates distributed energy resource (DER) management using conventional optimal dispatch techniques. In response to these challenges, we propose a hierarchical multi-agent deep reinforcement learning (DRL) approach. The lower-level agents focus on balancing comfort and energy conservation, while the upper-level DRL agents optimize the use of DERs to reduce peak demand based on the control outcomes of the HVAC by the lower-level agents. Here, in the upper-level agents, we incorporate a multi-agent structure based on ensemble learning, which acts based on historical and current data without relying on precise load forecasting to address the delayed rewarding issue in DRL. This allows for the effective reduction of energy costs. The proposed method is tested using a real-world microgrid comprising 413 buildings in Southern California, and the results demonstrate that our approach can significantly reduce overall electricity bills while ensuring the comfort of consumers and residents.

24 POWER TRANSMISSION AND DISTRIBUTION↗

FAIR Data and Interpretable AI Framework for Architectured Metamaterials (Final Report)

This research program established a transformative framework for the discovery and design of mechanical metamaterials, which are architected structures engineered to control physical phenomena like sound and vibration in ways natural materials cannot. To overcome the traditional reliance on trial-and-error, the project developed an interpretable Artificial Intelligence (AI) framework that moves beyond "black box" models to reveal the specific geometric patterns—such as "unit-cell templates"—that govern a material’s performance. A major breakthrough was the development of a hierarchical design method, which allows a single material to block vibrations across multiple frequency ranges simultaneously by layering patterns at different scales without them interfering with one another. This was further expanded to include irregular, graph-based designs that use spanning tree algorithms to ensure structural connectivity while allowing for customized, direction-dependent properties like stiffness and acoustic impedance. Beyond design, the project addressed the practicalities of real-world production by developing uncertainty quantification techniques that account for manufacturing defects and material variability, reducing the need for expensive physical testing by orders of magnitude. To speed up the discovery process, the team implemented Gaussian Process Regression and other surrogate models that provide accurate performance predictions at a fraction of the traditional computational cost. The AI-generated designs were successfully validated through fabrication of physical samples and wave propagation experiments, confirming their ability to accurately guide or reflect waves as predicted. By contributing these tools and high-quality FAIR benchmark datasets to the wider scientific community, this work provides a scalable foundation for advancing technologies in aerospace vibration control, medical imaging, and noise reduction.

36 MATERIALS SCIENCE↗

Hydrogen-induced degradation dynamics in silicon heterojunction solar cells via machine learning

Abstract Among silicon-based solar cells, heterojunction cells hold the world efficiency record. However, their market acceptance is hindered by an initial 0.5% per year degradation of their open circuit voltage which doubles the overall cell degradation rate. Here, we study the performance degradation of crystalline-Si/amorphous-Si:H heterojunction stacks. First, we experimentally measure the interface defect density over a year, the primary driver of the degradation. Second, we develop SolDeg, a multiscale, hierarchical simulator to analyze this degradation by combining Machine Learning, Molecular Dynamics, Density Functional Theory, and Nudged Elastic Band methods with analytical modeling. We discover that the chemical potential for mobile hydrogen develops a gradient, forcing the hydrogen to drift from the interface, leaving behind recombination-active defects. We find quantitative correspondence between the calculated and experimentally determined defect generation dynamics. Finally, we propose a reversed Si-density gradient architecture for the amorphous-Si:H layer that promises to reduce the initial open circuit voltage degradation from 0.5% per year to 0.1% per year.

14 SOLAR ENERGY↗

Hierarchical Transactive Control of Flexible Building Loads Under Distribution LMP

With grid modernization efforts, future distribution networks, which consist of various distributed generators and flexible loads, will be more flexible and active. All new network components of distributed energy resources (DERs) drive and enable the transition towards a market-based distribution net-work that seeks the optimal allocation of all DERs. To address challenges associated with DERs, one promising solution is to utilize demand-side flexibility of building loads facilitated by demand response (DR) programs and provide ancillary grid services through distribution-level markets. Under this new paradigm, this paper proposes an efficient DR management strategy incorporating emerging price signals of distribution markets, i.e., distribution locational marginal price (DLMP), based on a hierarchical transactive control approach. The proposed approach establishes a two-layer decision-making framework; the upper layer formulates a bilevel model to obtain an optimal demand response (ODR) under DLMP, and the lower layer employs model-free control to dispatch the (aggregated) ODR to individual end users. Numerical case studies using a modified IEEE 33 test network are performed to verify the effectiveness of the proposed approach; load shifting and peak shaving for the distribution system operator and payments’ reduction for end users while maintaining their comfort.

Park, Byungkwon↗

The High Fraction of Thin Disk Galaxies Continues to Challenge ΛCDM Cosmology

Any viable cosmological framework has to match the observed proportion of early- and late-type galaxies. In this contribution, we focus on the distribution of galaxy morphological types in the standard model of cosmology (Lambda cold dark matter, ΛCDM). Using the latest state-of-the-art cosmological ΛCDM simulations known as Illustris, IllustrisTNG, and EAGLE, we calculate the intrinsic and sky-projected aspect ratio distribution of the stars in subhalos with stellar mass M * > 10 10 M ⊙ at redshift z = 0. There is a significant deficit of intrinsically thin disk galaxies, which however comprise most of the locally observed galaxy population. Consequently, the sky-projected aspect ratio distribution produced by these ΛCDM simulations disagrees with the Galaxy And Mass Assembly (GAMA) survey and Sloan Digital Sky Survey at ≥12.52σ (TNG50-1) and ≥14.82σ (EAGLE50) confidence. The deficit of intrinsically thin galaxies could be due to a much less hierarchical merger-driven build-up of observed galaxies than is given by the ΛCDM framework. It might also arise from the implemented sub-grid models, or from the limited resolution of the above-mentioned hydrodynamical simulations. We estimate that an 8 5 times better mass resolution realization than TNG50-1 would reduce the tension with GAMA to the 5.58σ level. Finally, we show that galaxies with fewer major mergers have a somewhat thinner aspect ratio distribution. Given also the high expected frequency of minor mergers in ΛCDM, the problem may be due to minor mergers. In this case, the angular momentum problem could be alleviated in Milgromian dynamics because of a reduced merger frequency arising from the absence of dynamical friction between extended dark matter halos.

79 ASTRONOMY AND ASTROPHYSICS↗

Maximizing machine learning interatomic potential transferability for the discovery of the novel stellated octadecagon Bi18-Pt24 cage structure

Achieving true transferability remains the central challenge for Machine Learning Interatomic Potentials (ML-IAPs) in modeling complex bimetallic nanoclusters across their vast potential energy surfaces. We systematically investigate data selection strategies to optimize the Chebyshev Interaction Model for Efficient Simulation (ChIMES) potential for the Bi-Pt nanoclusters by comparing three innovative sampling methods: Principal Component Analysis (PCA)/k-means (structural diversity), t-distributedStochasticNeighborEmbedding (t-SNE)/k-means (force-space diversity), and hierarchical clustering. Quantitatively, the PCA/k-means strategy proved most effective for global accuracy, yielding the lowest force errors and achieving energy root mean square errors (RMSE) values competitive with Density Functional Theory (DFT), demonstrating excellent accuracy (19.16meV/atom). Structural validation on 34 unique DFT-optimized isomers further confirmed the potential’s high fidelity, with the best model PCA/k-means reproducing structures with an average root mean square deviation (RMSD) of 0.10 Å. However, the t-SNE methods, by maximizing diversity in the force space, demonstrated superior extrapolative power, leading to the more precise prediction of a novel stellated octadecagon Bi18⁢Pt24 cage structure, demonstrating the potential for exploring previously unseen morphologies. Our results establish a clear methodology for strategic data sampling that successfully maximizes ML-IAP transferability, providing an accurate and computationally efficient tool that accelerates the theoretical discovery of complex bimetallic architectures.

Vangheluwe, Raphaël [Université Paris-Saclay, CNRS↗

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗

Alchemy: A Model-Based Approach for 2D to 3D Autonomous Nuclear System Design

Engineering design of nuclear power plant (NPP) piping and equipment systems frequently bypasses crucial 2D system planning, instead moving straight to 3D modeling. This often leads to designs that exceed building envelope constraints, forcing expensive and time-consuming redesigns. When 2D modeling is employed, it typically involves labor-intensive manual workflows that convert 2D drawings into 3D models, resulting in inefficiencies and errors across design iterations. These workflows further suffer from poor software interoperability and dependence on proprietary software ecosystems, thereby contributing to schedule delays and cost overruns. This paper presents Alchemy, an autonomous framework that transforms 2D system definitions into Industry Foundation Classes (IFC)-compliant 3D building information models (BIMs) for expediting nuclear facility design at the conceptual preliminary phase. Using a model-based approach, the framework treats the 2D system diagram as the central reference model employed to automatically generate all subsequent outputs, ensuring consistency between the system definition and the resulting physical design. A web-based interface enables engineers to define hierarchical system topologies including associated equipment, geometric properties, and connectivity requirements. A two-phase equipment layout optimization algorithm automatically computes collision-free spatial configurations within predefined building envelopes. An artificial intelligence (AI)-assisted pipe routing module then generates orthogonal, collision-free routing paths, allowing the user to select either an A* search-based method or an Ant Colony Optimization (ACO)-based method. All outputs are authored natively in IFC format, relying on open-source technologies and standardized formats in order to ensure extensibility and eliminate proprietary software dependencies. The proposed framework is validated on two representative pressurized-water reactor (PWR)-based case studies, for which it autonomously generates IFC-compliant 3D models in minutes, drastically reducing workflows that typically require hours of manual effort. The generated model demonstrates topologically correct equipment placement, physically plausible spatial relationships, and collision-free pipe routing consistent with known PWR loop configurations. This work represents a foundational step toward digital engineering for nuclear facility preliminary design, with future ongoing development targeting design code compliance and expanded system complexity.

97 - MATHEMATICS AND COMPUTING↗

Agentic traffic intelligence: Augmented human-in-the-loop scenario generation for microscopic traffic simulation

Traditional microscopic traffic simulation generation often relies on static datasets and manual design, limiting its ability to simulate complex conditions easily. This paper presents a novel framework, Agentic Traffic Intelligence, which combines human approval large language models (LLMs), the Real-Twin tool, and multi-agent systems to perform realistic microscopic traffic simulation scenario generation. The proposed framework incorporates human-in-the-loop (HIL) control, retrieval-augmented generation (RAG), and multi-agent control mechanisms. HIL mechanisms are used to guide multiple LLMs focused on attributes for microscopic simulation generation and to improve the interpretability and transparency of LLM execution for users. RAG enhances context extraction by dynamically integrating external knowledge sources for traffic scenario generation foundations. A multi-agent architecture with supervisory control coordinates the interaction of simulation components, including traffic simulators, control logic, and calibration tools. This enables the synthesis of simulation-ready scenarios that reflect dynamic demand profiles and behavior controls. Furthermore, the framework fuses multisource traffic data with unstructured context and supports iterative refinement through interactive user feedback. Validated through microscopic simulation using Simulation of Urban Mobility, the generated scenarios demonstrate high-fidelity network generation with inflow and turn movement and behavioral calibration, offering a robust and efficient tool for stress-testing and optimizing urban mobility systems.

Hierarchical multi-agent control↗

Disruption of Dark Matter Minihalos in the Milky Way Environment: Implications for Axion Miniclusters and Early Matter Domination

Many theories of dark matter beyond the weakly interacting massive particles paradigm feature an enhanced matter power spectrum on subparsec scales, leading to the formation of dense dark matter minihalos. Future local observations are promising to search for and constrain such substructures. The survival probability of these dense minihalos in the Milky Way environment is crucial for interpreting local observations. In this work, we investigate two environmental effects: stellar disruption and (smooth) tidal disruption. These two mechanisms are studied using semianalytic models and idealized N-body simulations. For stellar disruption, we perform a series of N-body simulations of isolated minihalo–star encounters to test and calibrate analytic models of stellar encounters before applying the model to the realistic Milky Way disk environment. For tidal disruption, we perform N-body simulations to confirm the effectiveness of the analytic treatment. Finally, we propose a framework to combine the hierarchical assembly and infall of minihalos to the Milky Way with the late-time disruption mechanisms. We make predictions for the mass functions of minihalos in the Milky Way. The mass survival fraction (at M$_{mh}$ ≥ 10$^{−12}$M$_{⊙}$) of dense dark matter minihalos, e.g., for axion miniclusters and minihalos from early matter domination, is ∼60% with the relatively low-mass, compact population surviving. The survival fraction is insensitive to the detailed model parameters. We discuss various implications of the framework and future direct detection prospects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Development of an open-source regional data assimilation system in PEcAn v. 1.7.2: application to carbon cycle reanalysis across the contiguous US using SIPNET

Abstract. The ability to monitor, understand, and predict the dynamics of the terrestrial carbon cycle requires the capacity to robustly and coherently synthesize multiple streams of information that each provide partial information about different pools and fluxes. In this study, we introduce a new terrestrial carbon cycle data assimilation system, built on the PEcAn model–data eco-informatics system, and its application for the development of a proof-of-concept carbon “reanalysis” product that harmonizes carbon pools (leaf, wood, soil) and fluxes (GPP, Ra, Rh, NEE) across the contiguous United States from 1986–2019. We first calibrated this system against plant trait and flux tower net ecosystem exchange (NEE) using a novel emulated hierarchical Bayesian approach. Next, we extended the Tobit–Wishart ensemble filter (TWEnF) state data assimilation (SDA) framework, a generalization of the common ensemble Kalman filter which accounts for censored data and provides a fully Bayesian estimate of model process error, to a regional-scale system with a calibrated localization. Combined with additional workflows for propagating parameter, initial condition, and driver uncertainty, this represents the most complete and robust uncertainty accounting available for terrestrial carbon models. Our initial reanalysis was run on an irregular grid of ∼ 500 points selected using a stratified sampling method to efficiently capture environmental heterogeneity. Remotely sensed observations of aboveground biomass (Landsat LandTrendr) and leaf area index (LAI) (MODIS MOD15) were sequentially assimilated into the SIPNET model. Reanalysis soil carbon, which was indirectly constrained based on modeled covariances, showed general agreement with SoilGrids, an independent soil carbon data product. Reanalysis NEE, which was constrained based on posterior ensemble weights, also showed good agreement with eddy flux tower NEE and reduced root mean square error (RMSE) compared to the calibrated forecast. Ultimately, PEcAn's new open-source regional data assimilation framework provides a scalable workflow for harmonizing multiple data constraints and providing a uniform synthetic platform for carbon monitoring, reporting, and verification (MRV) as well as accelerating terrestrial carbon cycle research.

54 ENVIRONMENTAL SCIENCES↗

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗