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Cost and Carbon Intensity Implications of Coprocessing Sustainable Aviation Fuel at Petroleum Refineries

Sustainable aviation fuel (SAF) will play a critical role in decarbonizing the aviation industry. Among SAF production pathways, alcohol-to-jet (ATJ) stands out for its scalability, supported by abundant feedstock availability and a well-established bioethanol industry. However, significant reductions in SAF carbon intensity (CI) require the use of future feedstocks (e.g., cellulosic) whose adoption is hindered by high capital costs for feedstock processing and ethanol upgrading. Here, we evaluate the financial viability and environmental implications of integrating an ATJ SAF biorefinery within a petroleum refinery, utilizing miscanthus and switchgrass as example feedstocks. Three scenarios are evaluated: standalone (benchmark), colocated, and repurposing (coprocessing SAF within the petroleum refinery). Results show repurposing reduces baseline capital costs by 36% and SAF minimum selling price (MSP) by 12% to 8.14 USD·gal −1 ; the superior performance of repurposing is consistent across both feedstocks. Integration has a limited effect on SAF CI, which remains stable across scenarios, whereas using cellulosic feedstocks reduces CI by over 70% relative to corn, with baseline values of 17.01 g CO 2 e· MJ −1 for miscanthus and 12.23 g CO 2 e·MJ −1 for switchgrass. Global sensitivity analysis reveals MSP declines with greater coprocessing levels.

09 BIOMASS FUELS

Energy filtering–induced ultrahigh thermoelectric power factors in Ni 3 Ge

Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Innovative pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh power factors in Ni 3 Ge-based systems through an unconventional thermoelectric materials design principle. When overlapping flat and dispersive bands are engineered to the Fermi level, charge carriers can undergo intense interband scattering, yielding an energy filtering effect similar to what has long been predicted in certain nanostructured materials. Via a multistep DFT-based screening method developed here, we find a family of L1 2 -ordered binary compounds with ultrahigh power factors up to 11 mW m −1 K −2 near room temperature, which are driven by an intrinsic phonon-mediated energy filtering mechanism. Our comprehensive experimental and theoretical study of these intriguing materials paves the way for understanding and designing high-performance scattering-tuned metallic thermoelectrics.

Science & Technology - Other Topics

Hydrogen Production and Li-Ion Battery Performance with MoS2-SiNWs-SWNTs@ZnONPs Nanocomposites

This study explores the hydrogen generation potential via water-splitting reactions under UV-vis radiation by using a synergistic assembly of ZnO nanoparticles integrated with MoS2, single-walled carbon nanotubes (SWNTs), and crystalline silicon nanowires (SiNWs) to create the MoS2-SiNWs-SWNTs@ZnONPs nanocomposites. A comparative analysis of MoS2 synthesized through chemical and physical exfoliation methods revealed that the chemically exfoliated MoS2 exhibited superior performance, thereby being selected for all subsequent measurements. The nanostructured materials demonstrated exceptional surface characteristics, with specific surface areas exceeding 300 m2 g−1. Notably, the hydrogen production rate achieved by a composite comprising 5% MoS2, 1.7% SiNWs, and 13.3% SWNTs at an 80% ZnONPs base was approximately 3909 µmol h−1g−1 under 500 nm wavelength radiation, marking a significant improvement of over 40-fold relative to pristine ZnONPs. This enhancement underscores the remarkable photocatalytic efficiency of the composites, maintaining high hydrogen production rates above 1500 µmol h−1g−1 even under radiation wavelengths exceeding 600 nm. Furthermore, the potential of these composites for energy storage and conversion applications, specifically within rechargeable lithium-ion batteries, was investigated. Composites, similar to those utilized for hydrogen production but excluding ZnONPs to address its limited theoretical capacity and electrical conductivity, were developed. The focus was on utilizing MoS2, SiNWs, and SWNTs as anode materials for Li-ion batteries. This strategic combination significantly improved the electronic conductivity and mechanical stability of the composite. Specifically, the composite with 56% MoS2, 24% SiNWs, and 20% SWNTs offered remarkable cyclic performance with high specific capacity values, achieving a complete stability of 1000 mA h g−1 after 100 cycles at 1 A g−1. These results illuminate the dual utility of the composites, not only as innovative catalysts for hydrogen production but also as advanced materials for energy storage technologies, showcasing their potential in contributing to sustainable energy solutions.

Chemistry

Prospects of Nanoscience with Nanocrystals: 2025 Edition

Abstract Nanocrystals (NCs) of various compositions have made important contributions to science and technology, with their impact recognized by the 2023 Nobel Prize in Chemistry for the discovery and synthesis of semiconductor quantum dots (QDs). Over four decades of research into NCs has led to numerous advancements in diverse fields, such as optoelectronics, catalysis, energy, medicine, and recently, quantum information and computing. The last 10 years since the predecessor perspective “Prospect of Nanoscience with Nanocrystals” was published in ACS Nano have seen NC research continuously evolve, yielding critical advances in fundamental understanding and practical applications. Mechanistic insights into NC formation have translated into precision control over NC size, shape, and composition. Emerging synthesis techniques have broadened the landscape of compounds obtainable in colloidal NC form. Sophistication in surface chemistry, jointly bolstered by theoretical models and experimental findings, has facilitated refined control over NC properties and represents a trusted gateway to enhanced NC stability and processability. The assembly of NCs into superlattices, along with two-dimensional (2D) photolithography and three-dimensional (3D) printing, has expanded their utility in creating materials with tailored properties. Applications of NCs are also flourishing, consolidating progress in fields targeted early on, such as optoelectronics and catalysis, and extending into areas ranging from quantum technology to phase-change memories. In this perspective, we review the extensive progress in research on NCs over the past decade and highlight key areas where future research may bring further breakthroughs.

Chemistry

Systematic determination of a material’s magnetic ground state from first principles

Abstract We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS 3 , FeP, MnF 2 , FeCl 2 , and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.

Chemistry

Singular Hall Response from a Correlated Ferromagnetic Flat Nodal‐Line Semimetal

Abstract Topological quantum phases are largely understood in weakly correlated systems, which have identified various quantum phenomena, such as the spin Hall effect, protected transport of helical fermions, and topological superconductivity. Robust ferromagnetic order in correlated topological materials particularly attracts attention, as it can provide a versatile platform for novel quantum devices. Here, a singular Hall response arising from a unique band structure of flat topological nodal lines in combination with electron correlation in a van der Waals ferromagnetic semimetal, Fe 3 GaTe 2 , with a high Curie temperature ofT c = 347 K is reported. High anomalous Hall conductivity violating the conventional scaling, resistivity upturn at low temperature, and a large Sommerfeld coefficient are observed in Fe 3 GaTe 2 , which implies heavy fermion features in this ferromagnetic topological material. The scanning tunneling microscopy, circular dichroism in angle‐resolved photoemission spectroscopy, and theoretical calculations support the original electronic features of the material. Thus, low‐dimensional Fe 3 GaTe 2 with electronic correlation, topology, and room‐temperature ferromagnetic order appears to be a promising candidate for robust quantum devices.

Chemistry

Refractory-based thermal energy storage for industrial process heat: one-dimensional modeling, control, and optimization

The variable and weather-dependent output of wind and solar power plants present a substantial challenge for planning and operating electricity-systems, particularly in the absence of cost-effective and dispatchable energy storage technologies. This study investigates a high-temperature, electrically heated, refractory-based thermal energy storage (RTES) system that stores electrical energy as sensible heat in dense ceramic bricks over the 950–1800 °C range. The stored heat can be discharged as a controlled hot-gas stream for industrial heating, fuel substitution in high-temperature processes, or electricity generation. The main novelty is a comprehensive modelling, control, mapping, and optimization framework that integrates one-dimensional transient gas–solid heat transfer, fan-assisted discharge, bypass-flow regulation, reheating logic, fan-power evaluation, insulation-loss assessment, and genetic-algorithm-based design optimization. The model uses feedback from outlet temperature and delivered power to regulate discharge, while a two-stage genetic algorithm optimizes brick-channel geometry, gas-flow operation, and multilayer insulation thicknesses. Storage capacities below 50 MWh and discharge powers of 5–30 MW are analyzed to evaluate hold time, thermal delivery, fan-power penalty, heat loss, state-of-charge evolution, and indicative capital cost. Results demonstrate that optimized and well-insulated refractory-based thermal energy storage units can provide stable, efficient, and repeatable heat delivery over multiple discharge cycles. The generated performance and cost maps support modular refractory thermal energy storage as a practical option for large-scale integration of wind and solar generation and for high-temperature industrial process heat.

25 ENERGY STORAGE

AL-CRADA-2025-01 Final Report: American-Made Wind Turbine Materials Recycling Prize Accelerate! Phase 2

This report summarizes the Phase 2 achievements of the Wind Turbine Materials Recycling Prize project led by Critical Materials Recycling (CMR) in partnership with Ames National Laboratory. The team demonstrated the technical feasibility and economic viability of recovering and reusing rare-earth Nd-Fe-B magnets from end-of-life (EOL) wind turbine generators. Through mechanical disassembly, demagnetization, and precision processing, magnets were harvested and characterized to assess structural, compositional, and magnetic properties. Results showed that recovered magnets performed on par with commercial-grade counterparts, enabling their integration into actuator and motor prototypes without redesign. System-level modeling and finite-element simulations validated operational performance, while Life Cycle Cost (LCC) analysis revealed up to 20% material cost savings and 2–3% reductions in overall motor system costs. Life Cycle Assessment (LCA) further confirmed substantial environmental benefits, including a ~94% reduction in global warming potential relative to virgin magnet production. The project’s success was enabled by a tightly integrated partnership between industry and national lab experts, illustrating a viable path for domestic magnet-to-magnet recycling. These findings support a scalable, circular solution for rare-earth material recovery, reducing dependence on imported critical minerals and advancing sustainable clean energy technologies.

Lograsso, Thomas [Ames Laboratory (AMES), Ames, IA

Coalition for Community-Supported Affordable Geothermal Energy Systems (C2SAGES)

The C2SAGES project evaluated the feasibility of a community geothermal system for the planned Windy Ridge affordable housing development in Hinesburg, Vermont. Led by GTI Energy with Vermont Gas Systems, LN Consulting, NREL, and Frontier Energy, the work assessed technical design, energy performance, costs, business models, community engagement, maintenance, workforce development, and permitting. The proposed system was designed to serve 100% of the development’s heating, cooling, and domestic hot water loads. Compared with a baseline using air-source heat pumps and natural gas water heating, the geothermal system was estimated to reduce HVAC and domestic hot water energy use by about 45% to 48%, lower operating and maintenance costs, and reduce 30-year life-cycle costs by 37% for Phase 1 and 10% for Phase 2. Technical testing and modeling indicated that the Windy Ridge site is suitable for a community-scale geothermal system. The project also developed borehole field layouts, piping concepts, pump house designs, controls, maintenance plans, and supporting engineering drawings. The business model analysis found that first cost, ownership structure, and customer affordability remain major deployment challenges. Utility-led maintenance and operation were viewed favorably, but traditional utility cost-recovery models may require subsidy or revised financing structures to be practical for affordable housing. Community engagement highlighted the need for clear public education, transparent financing, reliable long-term maintenance, trained technicians, and the potential to pair geothermal systems with weatherization. Overall, the report concludes that community geothermal is technically feasible and offers meaningful energy, emissions, and life-cycle cost benefits, but broader deployment will depend on workable financing models and workforce readiness.

15 GEOTHERMAL ENERGY

Project Development of an Electrochemical Denitration and Caustic Generation System for HLW Pretreatment at Hanford - 26350

An engineering-scale electrochemical processing skid is proposed to perform the denitration of Hanford tank waste, which would help to mitigate a key process concern with the direct feed processing of the Hanford Tank Waste Treatment and Immobilization Plant (WTP). The reduction of nitrates and organic compounds in the waste feed will directly reduce hazardous NOx and ammonia gases generated during the vitrification process, which in turn will aid in addressing potential regulatory and safety challenges associated with processing large volumes of tank waste. This paper highlights the past legacy work, project layout, accomplishments from Phase 1 and research and development envisioned for Phase 2. An innovative electrochemical denitration and caustic generation (EDCGe) process was demonstrated for the pretreatment of tank waste at the Savannah River Site (SRS) in the early 2000s. The denitration electrolyzer, off-gas abatement system, and caustic generator electrolyzer are being developed with the intent that the denitration electrolyzer will convert nitrate and nitrite anions to nitrogen gas while also yielding other gaseous byproducts, which may include N2O, NH3, VOCs, and H2. The gaseous byproducts will be managed via a tandem off-gas catalyst-bed treatment system. The caustic generation electrolyzer will recycle NaOH from the feed to produce a clean caustic stream for use within the batching tanks at Hanford, aiding in the preparation of waste for WTP. The reduction in hazardous emissions and improved waste treatment processes provides a robust solution for nuclear waste management, contributing to environmental safety and regulatory compliance. The EDCGe technology is being adapted, modified, and updated for the preparation of the Direct Feed-High Level Waste (DF-HLW) flowsheet at Hanford. Phase 1 demonstrated a bench-scale proof-of-concept for reactions involving the denitration electrolyzer and gas phase abatement of ammonia. The electrochemical technology is drawing on the scientific outcomes that were reported in the legacy work. The results from Phase 1 demonstrated the viability of the EDCGe system in reducing the nitrogen species of simple non-radioactive waste simulants. Commercially available alloys used as electrode materials and membranes are being studied for the denitration and caustic generation electrolyzers. The continuation of this project holds promise for broader applications, such as energy-efficient ammonia production, and contributes significant advancements in nuclear waste management. Additional material discovery has been investigated into ceramic Na super ion conductive (NaSICON) materials and off-gas abatement catalyst discovery. NaSICON is of interest for selective transport of Na within the electrolyzers to make a clean caustic stream. Future integration and optimization efforts, informed by Phase 1 results and ongoing research, will continue to drive advancements in nuclear waste management technology. The technology developed for the EDCGe treatment of tank waste will also have broader potential to inform other fields, such as energy-efficient ammonia production, as well as ammonia abatement catalysis through the lessons learned in electrochemical nitrate reduction. The applications and benefits of this research extend beyond Hanford and the Savannah River Site, supported by a collaborative team of scientists and engineers from national labs, academia, and industry, ensuring a comprehensive approach to solving complex waste treatment challenges. The team is leveraging advanced electrochemical technologies, machine learning, novel catalysts tailored for gaseous nitrogen species, and cutting-edge reactor systems to enhance the process efficiency and effectiveness of the denitration process.

Rodene, Dylan [Savannah River National Laboratory

Nuclear Reactor Heat Extraction for Synthetic Fuel Plants

This report looks at the viability and best approach when producing synthetic fuels using heat and power supplied by advanced nuclear energy systems. The report looks at a low temperature integration pathway with four types of advanced reactors: a pressurized water reactor (PWR), an advanced light water reactor (A-LWR), a sodium fast reactor (SFR), and a high-temperature gas-cooled reactor (HTGR). A failure modes and effects analysis (FMEA) of the coupling system between the nuclear plant and the synthetic fuel systems is performed with the goal of identifying the reliability of such a thermal delivery system. Furthermore, a high temperature pathway is investigated for synfuel coupling to determine if this is more efficient and more cost effective as a coupling approach.

10 - SYNTHETIC FUELS

Technology & Design Innovations to Maximize the Reduction Effect on DCFC Unit Cost Economics (Max‐REDUCE)

With the high cost and reliability issues of DCFC infrastructure the project specifically addressed the needs of innovating on the AC to DC power conversion. We proved the integration of a new power module into existing charger units, and that theoretical educational work on single stage energy conversion is commercially viable, and a reduced cost compared to existing methods. Our A sample shown 3 PH 480VAC 60hz to 350VDC 8.5kW power transfer, and our software and simulation proved efficiency greater than 97% from 20kW to > 60kW, over the DC output voltage range 200 – 1200V. The project was stopped before we could implement B sample and execute full power testing, validation and integration into a demonstration charger (budget period 3).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

SAM Finite Volume Method Development Status Update: GCR Application, Restart, and MultiApp

The System Analysis Module (SAM) is being developed as a modern system analysis code for advanced non-light-water-reactor safety analysis under the U.S. DOE NEAMS program. Previous feasibility studies have demonstrated that a staggered-grid finite volume method (SG-FVM), implemented under the MOOSE framework, can deliver more than an order of magnitude speedup over the existing continuous Galerkin finite element method (CG-FEM) solver for liquid-cooled, incompressible but thermally expandable flow systems. This work extends the previous effort to compressible, gas-cooled reactor applications, where pressure couples directly into the mass equation adding additional nonlinearity into the equation system. New code capabilities are implemented for pebble bed high-temperature gas-cooled reactor (PB-HTGR) analysis, including a pebble bed CoreChannel component, built-in pebble bed effective thermal conductivity model and channel-to-channel crossflow model. The capabilities are tested, benchmarked, and demonstrated for problems with increased level of model and physical complexities, including the HTTU effective thermal conductivity test, the SANA passive cooling test, and a demonstration case using the GPBR200 reactor design covering steady-state operation, DLOFC and PLOFC transients. Across all cases, the SG-FVM solver demonstrated strong robustness and efficiency, and the solutions agree well with reference results and data. The finding of this work proves that SG-FVM is a viable and efficient solver pathway for compressible, gas-cooled reactor system analysis in SAM. In addition, work has been done to successfully support SAM-FVM recover/restart code feature that is essential to reactor safety analysis applications, and MultiApp code feature that is essential to multi-scale and multi-physics simulations. In summary, this work continued from previous feasibility studies, and further demonstrated that the SG-FVM will serve as a strong foundation for SAM’s advanced solver algorithm for future deployment.

Zou, Ling

A review of United States energy-only generator interconnection service policy and considerations for reform

Grid interconnection has emerged as a significant obstacle to the development of new electricity resources. There is growing interest in energy-only interconnection, which is an interconnection service option meant to allow the interconnection of new generators without ensuring their energy deliverability during all hours through the transmission system to customers. This approach potentially avoids upfront congestion-related transmission upgrades but could increase curtailment risk. Interest in energy-only interconnection is shaped by incomplete understanding of how interconnection policy functions in different jurisdictions, a knowledge gap that makes it difficult to determine how energy-only interconnection might be better used or re-designed. In this paper, we provide a regulatory review of energy-only interconnection in U.S. interconnection policy and practice, identifying jurisdictions in which rules are close to -or farther from-the theoretical concept of energy-only interconnection service. We find substantial jurisdictional differences in how energy-only interconnection is implemented, driven by differences in resource adequacy frameworks, real-time transmission operations, and state-level procurement practices. U.S. regulators have preferred local jurisdictional flexibility over federal prescription of interconnection study methods and procedures, which also contributes to differences among regions. Such findings raise fundamental questions about whether competition policies in electricity markets should extend beyond spot energy markets and into more prescriptive guidelines around interconnection rules and market entry. This paper sheds light on tensions that energy-only interconnection raises in allowing generators to access the transmission system on an as available basis and discusses how controlling thresholds for congestion-related network upgrades may be a barrier to electricity market entry.

Gorman, Will

Electronic structure of the kagome compound CaTi 3⁢ Bi 4 using high-field torque magnetometry and density functional theory

Here, we report systematic torque magnetometry measurements to investigate the electronic properties of the newly discovered kagome compound CaTi 3 ⁢Bi 4 . Electrical transport, magnetic susceptibility, and thermal measurements reveal no evidence of a magnetic ground state in this material. Torque data obtained in magnetic fields up to 41.5 T exhibit clear de Haas–van Alphen (dHvA) oscillations, with nine distinct frequencies ranging from 13 to 6164 T. Angular-dependent dHvA measurements show that, with the exception of the lowest frequency (13 T), all observed frequencies nearly follow a 1/cos ⁡𝜃 dependence, where 𝜃 is the angle between the crystallographic 𝑐 axis and the magnetic field direction. This behavior is characteristic of quasi-two-dimensional Fermi-surface sheets with nearly circular cross sections. To further elucidate the electronic structure, we performed density functional theory (DFT) calculations of the band structure and Fermi surface. The calculated bands reveal the presence of multiple Dirac points (DP), flat bands (FB), and van Hove singularities (VHS) near the Fermi level. The resulting Fermi surface consists of several quasi-two-dimensional cylindrical sheets, consistent with the experimentally observed 1/cos⁡ 𝜃 dependence. Notably, the theoretical dHvA frequencies, derived from extremal Fermi-surface cross-sectional areas, agree well with the experimental values and reproduce their angular dependence. Remarkably, all experimentally observed frequencies are captured by the DFT predictions. Pressure-dependent calculations up to 10 GPa show that the electronic features—DP, FB, and VHS—evolve systematically with pressure. In particular, the VHS shifts closer to the Fermi level, demonstrating that pressure acts as an effective tuning parameter in this material. These combined experimental and theoretical results provide a comprehensive understanding of the electronic structure of CaTi 3 ⁢Bi 4 and demonstrate how pressure can be used to tune its key electronic features, offering valuable guidance for exploring related kagome materials.

Shtefiienko, Kyryl [West Texas A & M University, C

Nuclear Safety [Vol. 33, No. 4, October-December 1992]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 499 Technical Note: Nuclear Regulatory Commission’s Examination Question Bank System, C. L Jensen and N. L. Skinner; 506 Report on the Specialists’ Meeting on Passive and Active Safety Features of Liquid-Metal Fast Breeder Reactors Organized by the International Atomic Energy Agency at Oarai Engineering Centre of Power Reactor and Nuclear Development Corporation, Japan, November 5-7,1991, S. R. Paranjpe; ACCIDENT ANALYSIS: 514 A Review of Hydrogen Production During Melt/Water Interaction in LWRs, D. F. Fletcher, B. D. Turland, and S. P. A. Lawrence; 535 A Review of the U 3 0 8 -Al Reaction as a Potential Heat Source in Research and Test Reactor Accidents, J. L. Snelgrove; CONTROL AND INSTRUMENTATION: 543 Multilevel Interfaces for Power Plant Control Rooms II: A Preliminary Design Space, K. J. Vicente; DESIGN FEATURES: 549 Twenty-Second DOE/NRC Nuclear Air Cleaning and Treatment Conference, R. R. Bellamy, D. W. Moeller, and M. W. First; 562 Book Review: Safety Assessment of Unit 5 (WWER-440/W-213) of the Greifswald Nuclear Power Station, M. H. Fontana; WASTE AND SPENT FUEL MANAGEMENT: 576 Activities Related to Waste and Spent Fuel Management, M. D. Muhlheim and E. G. Silver; OPERATING EXPERIENCES: 586 Analysis of Corrective Actions Applied to Nuclear Power Plant Operations, A. E. Cross; 593 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 596 Operating U.S. Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver; 609 Non-Commercial Power Operating Experience; 614 World Nuclear Performance, Compiled by M. D. Muhlheim; RECENT DEVELOPMENTS: 623 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 635 Reports, Standards, and Safety Guides, D. S. Queener; 639 Proposed Rule Changes as of June 30, 1992; ANNOUNCEMENTS: 513 Fourth International Conference on Nuclear Fuel Reprocessing and Waste Management RECOD '94; 585 International Topical Meeting on Advanced Reactors Safety; 622 International Workshop on Implementation of ALARA at Nuclear Power Plants; 648 Short Course on Nuclear Criticality Safety; 648 8th Topical Meeting on Problems in Reactor Physics MEPhi-VOLGA-93; 643 The Authors; 646 Reviewers of Nuclear Safety, Vol. 33

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

From PINNs to PIKANs: recent advances in physics-informed machine learning

Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Lastly, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications.

Kolmogorov-Arnold networks

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH