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Multistage mixed precision iterative refinement

Abstract Low precision arithmetic, in particular half precision (16‐bit) floating point arithmetic, is now available in commercial hardware. Using lower precision can offer significant savings in computation and communication costs with proportional savings in energy. Motivated by this, there has been a renewed interest in mixed precision iterative refinement schemes for solving linear systems , and new variants of GMRES‐based iterative refinement have been developed. Each particular variant with a given combination of precisions leads to different condition number‐based constraints for convergence of the backward and forward errors, and each has different performance costs. The constraints for convergence given in the literature are, as an artifact of the analyses, often overly strict in practice, and thus could lead a user to select a more expensive variant when a less expensive one would have sufficed. In this work, we develop a multistage mixed precision iterative refinement solver which aims to combine existing mixed precision approaches to balance performance and accuracy and improve usability. For a user‐specified initial combination of precisions, the algorithm begins with the least expensive approach and convergence is monitored via inexpensive computations with quantities produced during the iteration. If slow convergence or divergence is detected using particular stopping criteria, the algorithm switches to use a more expensive, but more reliable variant. A novel aspect of our approach is that, unlike existing implementations, our algorithm first attempts to use “stronger” GMRES‐based solvers for the solution update before resorting to increasing the precision(s). In some scenarios, this can avoid the need to refactorize the matrix in higher precision. We perform extensive numerical experiments on a variety of random dense problems and problems from real applications which confirm the benefits of the multistage approach.

Oktay, Eda↗

Global biomass supply modeling for long-run management of the climate system

Bioenergy is projected to have a prominent, valuable, and maybe essential, role in climate management. However, there is significant variation in projected bioenergy deployment results, as well as concerns about the potential environmental and social implications of supplying biomass. Bioenergy deployment projections are market equilibrium solutions from integrated modeling, yet little is known about the underlying modeling of the supply of biomass as a feedstock for energy use in these modeling frameworks. We undertake a novel diagnostic analysis with ten global models to elucidate, compare, and assess how biomass is supplied within the models used to inform long-run climate management. With experiments that isolate and reveal biomass supply modeling behavior and characteristics (costs, emissions, land use, market effects), we learn about biomass supply tendencies and differences. The insights provide a new level of modeling transparency and understanding of estimated global biomass supplies that informs evaluation of the potential for bioenergy in managing the climate and interpretation of integrated modeling. For each model, we characterize the potential distributions of global biomass supply across regions and feedstock types for increasing levels of quantity supplied, as well as some of the potential societal externalities of supplying biomass. We also evaluate the biomass supply implications of managing these externalities. Finally, we interpret biomass market results from integrated modeling in terms of our new understanding of biomass supply. Overall, we find little consensus between models on where biomass could be cost-effectively produced and the implications. We also reveal model specific biomass supply narratives, with results providing new insights into integrated modeling bioenergy outcomes and differences. The analysis finds that many integrated models are considering and managing emissions and land use externalities of supplying biomass and estimating that environmental and societal trade-offs in the form of land emissions, land conversion, and higher agricultural prices are cost-effective, and to some degree a reality of using biomass, to address climate change.

09 BIOMASS FUELS↗

Theory of optical responses in clean multi-band superconductors

Electromagnetic responses in superconductors provide valuable information on the pairing symmetry as well as physical quantities such as the superfluid density. However, at the superconducting gap energy scale, optical excitations of the Bogoliugov quasiparticles are forbidden in conventional Bardeen-Cooper-Schrieffer superconductors when momentum is conserved. Accordingly, far-infrared optical responses have been understood in the framework of a dirty-limit theory by Mattis and Bardeen for over 60 years. Here we show, by investigating the selection rules imposed by particle-hole symmetry and unitary symmetries, that intrinsic momentum-conserving optical excitations can occur in clean multi-band superconductors when one of the following three conditions is satisfied: (i) inversion symmetry breaking, (ii) symmetry protection of the Bogoliubov Fermi surfaces, or (iii) simply finite spin-orbit coupling with unbroken time reversal and inversion symmetries. This result indicates that clean-limit optical responses are common beyond the straightforward case of broken inversion symmetry. We apply our theory to optical responses in FeSe, a clean multi-band superconductor with inversion symmetry and significant spin-orbit coupling. This result paves the way for studying clean-limit superconductors through optical measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A meshing framework for digital twins for extrusion based additive manufacturing

Additive manufacturing (AM) allows for manufacturing of complex three-dimensional geometries not typically realizable with standard manufacturing practices. The internal microstructure of AM components has a significant impact on mechanical, vibrational, and shock properties and permits richer design space when this is controllable. Due to complex interactions of internal geometry of an extrusion-based AM component, it is common practice to assume homogeneous behavior or to perform characterization testing on specific toolpath configurations. To avoid testing or material waste, it is necessary to develop a consistently accurate numerical simulation framework with relevant boundary value problems that can handle the complicated geometry of internal material microstructure present in AM components. Herein, a framework is proposed to directly create computational meshes suitable for finite element analysis (FEA) of the fine-scale features generated from extrusion-based AM tool paths to maintain a strong process–structure–property-performance linkage. This mesh can be manually or automatically analyzed using standard FEA simulations such as quasi-static preloading or modal analysis. The framework allows an in-silico assessment of a target AM geometry where fine-scale features greatly impact quantities of design interest such as in soft elastomeric lattices where toolpath infill can greatly influence the self-contact of a structure in compression, which we use as a motivating exemplar. This approach greatly reduces both time and resource waste present in traditional build and test design cycles for non-intuitive design spaces, and acts as a tool for use in the production of a key component of a digital twin, a mesh suitable for finite element analysis. In conclusion, it also further allows for the exploration of toolpath infill to optimize component properties beyond simple linear properties such as density and stiffness.

Additive manufacturing↗

Velocity-space Origins of the Pressure–Strain Interaction in Multipopulation Distributions and Its Application to Magnetic Reconnection

A forefront research question is how energy evolves in weakly collisional plasmas for which departures from local thermodynamic equilibrium (LTE) are significant. The standard approach is studying the terms in the non-LTE energy evolution equation derived by taking the second moment of the Boltzmann equation, but the resultant fluid metrics do not retain information about which particles at which velocities drive energy evolution. A widely studied channel for internal energy density evolution is the pressure–strain interaction. Here, we employ the kinetic pressure–strain, a phase-space diagnostic whose velocity-space integral recovers the pressure–strain interaction to disambiguate the contributions to the pressure–strain interaction from disparate particle populations in composite phase-space densities. We develop phase-space analogs of the pressure–strain interaction decompositions to provide the phase-space origins of normal versus sheared flow. We introduce the “kinetic strain-rate” tensor, the phase-space analog of the strain-rate tensor, which we argue is needed to interpret the phase-space origins of the pressure–strain interaction. To demonstrate the utility of these quantities, we investigate them for composite electron distributions near the electron diffusion region in two-dimensional particle-in-cell simulations of antiparallel symmetric magnetic reconnection. We find that the phase-space-based diagnostics isolate the roles of distinct populations. These results contribute to a growing body of work providing new methods for quantifying phase-space energy evolution for a broad array of processes, from magnetic reconnection to collisionless shocks and turbulence, opening new pathways for answering longstanding problems of particle energization in weakly collisional plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗

Results of a Geant4 benchmarking study for bio‐medical applications, performed with the G4‐Med system

Geant4, a Monte Carlo Simulation Toolkit extensively used in bio-medical physics, is in continuous evolution to include newest research findings to improve its accuracy and to respond to the evolving needs of a very diverse user community. In 2014, the G4-Med benchmarking system was born from the effort of the Geant4 Medical Simulation Benchmarking Group, to benchmark and monitor the evolution of Geant4 for medical physics applications. The G4-Med system was first described in our Medical Physics Special Report published in 2021. Results of the tests were reported for Geant4 10.5. Purpose In this work, we describe the evolution of the G4-Med benchmarking system. Methods The G4-Med benchmarking suite currently includes 23 tests, which benchmark Geant4 from the calculation of basic physical quantities to the simulation of more clinically relevant set-ups. New tests concern the benchmarking of Geant4-DNA physics and chemistry components for regression testing purposes, dosimetry for brachytherapy with a 125 I source, dosimetry for external x-ray and electron FLASH radiotherapy, experimental microdosimetry for proton therapy, and in vivo PET for carbon and oxygen beams. Regression testing has been performed between Geant4 10.5 and 11.1. Finally, a simple Geant4 simulation has been developed and used to compare Geant4 EM physics constructors and physics lists in terms of execution times. Results In summary, our EM tests show that the parameters of the multiple scattering in the Geant4 EM constructor G4EmStandardPhysics_option3 in Geant4 11.1, while improving the modeling of the electron backscattering in high atomic number targets, are not adequate for dosimetry for clinical x-ray and electron beams. Therefore, these parameters have been reverted back to those of Geant4 10.5 in Geant4 11.2.1. The x-ray radiotherapy test shows significant differences in the modeling of the bremsstrahlung process, especially between G4EmPenelopePhysics and the other constructors under study (G4EmLivermorePhysics, G4EmStandardPhysics_option3, and G4EmStandardPhysics_option4). These differences will be studied in an in-depth investigation within our Group. Improvement in Geant4 11.1 has been observed for the modeling of the proton and carbon ion Bragg peak with energies of clinical interest, thanks to the adoption of ICRU90 to calculate the low energy proton stopping powers in water and of the Linhard–Sorensen ion model, available in Geant4 since version 11.0. Nuclear fragmentation tests of interest for carbon ion therapy show differences between Geant4 10.5 and 11.1 in terms of fragment yields. In particular, a higher production of boron fragments is observed with Geant4 11.1, leading to a better agreement with reference data for this fragment. Conclusions Based on the overall results of our tests, we recommend to use G4EmStandardPhysics_option4 as EM constructor and QGSP_BIC_HP with G4EmStandardPhysics_option4, for hadrontherapy applications. The Geant4-DNA physics lists report differences in modeling electron interactions in water, however, the tests have a pure regression testing purpose so no recommendation can be formulated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Absolute light yield of the EJ-204 plastic scintillator

The absolute light yield of a scintillator, defined as the number of scintillation photons produced per unit energy deposited, is a useful quantity for scintillator development, research, and applications. Yet, literature data on the absolute light yield of organic scintillators are limited. The goal of this work is to assess the suitability of the EJ-204 plastic scintillator from Eljen Technology to serve as a reference standard for measurements of the absolute light yield of organic scintillators. Four EJ-204 samples were examined: two manufactured approximately four months prior and stored in high-purity nitrogen, and two aged approximately eleven years and stored in ambient air. The scintillator response was measured using a large-area avalanche photodiode calibrated using low energy $γ$-ray and X-ray sources. The product of the quantum efficiency of the photodetector and light collection efficiency of the housing was characterized using an experimentally-benchmarked optical photon simulation. The average absolute light yield of the fresh samples, 9100 ± 400 photons per MeV, is lower than the manufacturer-reported value of 10400 photons per MeV. Moreover, the aged samples demonstrated significantly lower light yields, deviating from the manufacturer specification by as much as 26%. These results are consistent with recent work showcasing environmental aging in plastic scintillators and suggest that experimenters should use caution when deploying plastic scintillators in photon counting applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Isolating the effect of biomass burning aerosol emissions on 20th century hydroclimate in South America and Southeast Asia

Abstract Biomass burning is a significant source of aerosol emissions in some regions and has a considerable impact on regional climate. Earth system model simulations indicate that increased biomass burning aerosol emissions contributed to statistically significant decreases in tropical precipitation over the 20th century. In this study, we use the Community Earth System Model version 1 Large Ensemble (CESM1-LENS) experiment to evaluate the mechanisms by which biomass burning aerosol contributed to decreased tropical precipitation, with a focus on South America and Southeast Asia. We analyze the all-but-one forcing simulations in which biomass burning aerosol emissions are held constant while other forcings (e.g., greenhouse gas concentrations) vary throughout the 20th century. This allows us to isolate the influence of biomass burning aerosol on processes that contribute to decreasing precipitation, including cloud microphysics, the radiative effects of absorbing aerosol particles, and alterations in regional circulation. We also show that the 20th century reduction in precipitation identified in the CESM1-LENS historical and biomass burning experiments is consistent across Coupled Model Intercomparison Project Phase 5 models with interactive aerosol schemes and the CESM2 single-forcing experiment. Our results demonstrate that higher concentrations of biomass burning aerosol increases the quantity of cloud condensation nuclei and cloud droplets, limiting cloud droplet size and precipitation formation. Additionally, absorbing aerosols (e.g., black carbon) contribute to a warmer cloud layer, which promotes cloud evaporation, increases atmospheric stability, and alters regional circulation patterns. Corresponding convectively coupled circulation responses, particularly over the tropical Andes, contribute to further reducing the flow of moisture and moisture convergence over tropical land. These results elucidate the processes that affect the water cycle in regions prone to biomass burning and inform our understanding of how future changes in aerosol emissions may impact tropical precipitation over the 21st century.

Environmental Sciences & Ecology↗

Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0)

Abstract. A new sea ice dynamical core, the Discrete Element Model for Sea Ice (DEMSI), is under development for use in coupled Earth system models. DEMSI is based on the discrete element method, which models collections of ice floes as interacting Lagrangian particles. In basin-scale sea ice simulations the Lagrangian motion results in significant convergence and ridging, which requires periodic remapping of sea ice variables from a deformed particle configuration back to an undeformed initial distribution. At the resolution required for Earth system models we cannot resolve individual sea ice floes, so we adopt the sub-grid-scale thickness distribution used in continuum sea ice models. This choice leads to a series of hierarchical tracers depending on ice fractional area or concentration that must be remapped consistently. The circular discrete elements employed in DEMSI help improve the computational efficiency at the cost of increased complexity in the effective element area definitions for sea ice cover that are required for the accurate enforcement of conservation. An additional challenge is the accurate remapping of element values along the ice edge, the location of which varies due to the Lagrangian motion of the particles. In this paper we describe a particle-to-particle remapping approach based on well-established geometric remapping ideas that enforces conservation, bounds preservation, and compatibility between associated tracer quantities, while also robustly managing remapping at the ice edge. One element of the remapping algorithm is a novel optimization-based flux correction that enforces concentration bounds in the case of nonuniform motion. We demonstrate the accuracy and utility of the algorithm in a series of numerical test cases.

58 GEOSCIENCES↗

Pilot Development Progress to Demonstrate Electric Thermal Energy Storage (ETES) Using Low-Cost Particles

The rapid growth of future energy demand increases the need to economically store electrical energy over durations up to several days in long-duration energy storage (LDES) applications. LDES can reduce the grid stress for improving the resilience of the grid. The integration of renewable power and storage has several significant and positive impacts including expanding the renewable energy portion of electricity generation, meeting peak-load demand, and coordinating supply and demand. Several energy storage approaches including mechanical, chemical and electrochemical methods are currently deployed or under development. However, LDES requirements pose unique challenges for scalability, energy capacity, and cost. Thermal energy storage (TES) has the ability to store a large capacity of energy with improved site flexibility compared to incumbent LDES technologies (i.e., pumped hydro) and has attracted significant interest. Our development in TES technology using solid particles as the storage medium has shown feasibility and potential in serving LDES purposes. Particle TES has various advantages over commercialized molten nitrate salt TES and has emerged as a promising storage technology originating from Generation 3 concentrating solar power (CSP) development. Stable, inexpensive silica sand produced in the Midwestern U.S. was identified as a suitable storage medium and has been validated through lab heating and cycling tests. We have successfully developed particle TES for bidirectional electric energy storage to broaden the applications for TES beyond CSP technologies and into standalone electric-thermal energy storage (ETES) systems. Key component designs and performance were verified with prototype testing and model simulations. The ETES system uses high-temperature, low-cost particle thermal energy storage coupled with a unique pressurized fluidized bed heat exchanger that supports a high-efficiency, air-Brayton combined power cycle. At times of low energy demand or high renewable production, an electric particle heater heats large quantities of solid particles to high temperatures in excess of 1100 degrees C. The particles are stored in internally insulated silos. At times of high electricity demand, the hot particles are gravity-fed through the heat exchanger where stored thermal energy is transferred to the power cycle working fluid to drive the gas turbine power generation system, thereby converting the thermal energy back into electricity for the grid. The cold particles leaving the heat exchanger are returned to the storage silos by a well-insulated particle conveyor. This ETES technology using particle TES can be sited anywhere and is predicted to be economic and efficient. Moreover, this ETES technology could be co-located with a retired coal or gas plant to leverage existing power generation and grid infrastructure. Our work has focused on the development of each of the key components (e.g., the electric particle heater, particle storage silos, and the particle-to-gas pressurized fluidized bed heat exchanger) through conceptual designs, prototype testing, and computational modeling. These developments demonstrate technological feasibility and are an important step towards the next phase of development of this promising LDES technology. This presentation will show the progress in developing a pilot demonstration of the ETES system on a commercially relevant scale.

25 ENERGY STORAGE↗

Numerical Modeling of a Two-Stage Ocean Current Turbine

The Equinox Ocean Turbines (EQOT) current energy converter has a unique design with power generation in two small-diameter turbines attached to the tips of a large-diameter passive rotor. This configuration offers some key advantages for capturing ocean currents. With no centrally placed generator, almost no reaction torque is required at the nacelle of the main large-diameter rotor, and the small-diameter tip turbine generators operate at a higher speed and lower torque. The physics that determine the performance and loads on the turbine are also unique. The interactions of the flow field between the two stages and the general architecture of the system cannot be captured with traditional mid-fidelity modeling tools. For design iterations and large sets of load cases, it is important to have mid-fidelity models that can capture the important phenomenon with enough accuracy to identify global trends. This work uses a limited set of high-fidelity computational fluid dynamics (CFD) simulations to help inform the selection of and construction of a custom mid-fidelity model. Mid-fidelity modeling approaches were verified by comparing key turbine performance quantities to those found with the CFD model. Hydrodynamic interactions of the two-stage rotor were identified through high-fidelity CFD modeling. This highlighted the impact of the main rotor tip vortex and wake on the secondary rotor apparent inflow. This results in a relative flow rotation and sharp deficit, that change the optimal secondary rotor rotation speed and adds unsteadiness to the blade loading respectively. Multiple mid-fidelity approaches were evaluated for their ability to capture these effects. A simple approximation of the combined-stage performance based on single-stage BEM provides a reasonable rough prediction, especially near the peak TSR values, with some larger discrepancy at higher TSRs. Predicting the combined-stage performance based on single-stage CFD data improves this prediction across the TSR range. Although the combined-stage modeling in OLAF was not successful in this stage of the project, it showed promise as a mid-fidelity method, assuming the parameters can be tuned to account for the significant differences in time and length scales between the main and secondary rotors. This may be addressed through code changes in future work. A significant finding from the OLAF work was the agreement between the vortex core radius values found independently via a parameter space search and via CFD. The technique of using single-stage secondary rotor BEM, with a custom inflow taken from single-stage main rotor CFD or OLAF, provides an efficient method to capture one-way coupled flow interactions. This method provided generally good predictions of the impact of the flow rotation on the secondary rotor but struggled to accurately predict the peaks of the unsteady load progression. Future work could include some superposition of a tuned main rotor trailing edge viscous wake into the custom inflow to better predict this interaction.

16 TIDAL AND WAVE POWER↗

Phenomenological model of the third-harmonic magnetic response due to superconducting fluctuations: Application to Sr 2 RuO 4

Here, we employ the phenomenological Lawrence-Doniach model to compute the contributions of the superconducting fluctuations to the third-harmonic magnetic response, denoted here by $\bar{M_3}$, which can be measured in a precise way using ac magnetic fields and lock-in techniques. We show that, in an intermediate temperature regime, this quantity behaves as the third-order nonlinear susceptibility, which shows a power-law dependence with the reduced temperature ε = $\frac{T-T_c}{T_c}$ as ε -5/2 . Very close to T c , however, $\bar{M_3}$ saturates due to the nonzero amplitude of the ac field. We compare our theoretical results with experimental data for three conventional superconductors—lead, niobium, and vanadium—and for the unconventional superconductor Sr 2 RuO 4 (SRO). We find good agreement between theory and experiment for the elemental superconductors, although the theoretical values for the critical field systematically deviate from the experimental ones. In the case of SRO, however, the phenomenological model completely fails to describe the data, as the third-harmonic response remains sizable over a much wider reduced temperature range compared to Pb, Nb, and V. We show that an inhomogeneous distribution of T c across the sample can partially account for this discrepancy, since regions with a locally higher T c contribute to the fluctuation $\bar{M_3}$ significantly more than regions with the “nominal” T c of the clean system. However, the exponential temperature dependence of $\bar{M_3}$ first reported by Pelc et al. [Nat. Commun. 10, 2729 (2019)] is not captured by the model with inhomogeneity. We conclude that, while inhomogeneity is an important ingredient to understand the superconducting fluctuations of SRO and other perovskite superconductors, additional effects may be at play, such as non-Gaussian fluctuations or rare-region effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Saturation physics of threshold heat-flux reduction

The saturation physics of ion-temperature-gradient-driven turbulence is examined in relation to the temperature-gradient variation of the heat flux, which can exhibit an upshift of the critical gradient for significant flux relative to the linear instability threshold. Gyrokinetic measurements of saturation properties and spectral energy transfer, which will be defined in Sec. II, are presented, indicating that the physics of saturation is fundamentally unchanged on either side of the upshifted gradient. To analyze heat transport below and above the upshifted critical gradient, a fluid model for toroidal ion-temperature-gradient turbulence is modified to include the kinetic instability threshold. The model and the heat flux are rendered in the eigenmode decomposition to track the dominant mode-coupling channel of zonal-flow-catalyzed transfer to a conjugate stable mode. Given linear and nonlinear symmetries, the stable mode level and the cross-correlation of the unstable and stable mode amplitudes are related to the unstable mode level via linear physics. Here, the heat flux can then be written in terms of the unstable-mode level, which through a nonlinear balance depends on the eigenmode-dependent coupling coefficients and the triplet correlation time of the dominant coupled modes. Resonance in these quantities leads to suppressed heat flux above the linear threshold, with a nonlinear upshift of the critical gradient set by the resonance broadening of a finite perpendicular wavenumber and collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Accelerating Scientific Simulations with Bi-Fidelity Weighted Transfer Learning

High-fidelity modeling is an essential design tool for many engineering applications. However, for complex systems, computational cost can be a limiting factor. Analyzing parameter sensitivity, uncertainty quantification, and design optimization require many model evaluations. Surrogate models are often used to develop the relationship between model parameters and quantities of interest. However, in the case of complex systems, surrogate models require several degrees of freedom and, thus, a large number of data points to determine the correct dependencies. For many applications, this may be prohibitively expensive. The reduction of computational requirements can be achieved by leveraging low-fidelity models. Low-fidelity models represent the system at a coarser resolution with the advantage of computational efficiency. Therefore, a bi-fidelity modeling paradigm, which augments the accuracy of a low-fidelity model in a computationally efficient manner by invoking limited runs of a high-fidelity model, can be leveraged to sufficiently balance the accuracy and computational requirements. In this work, a bi-fidelity weighted transfer learning method using neural networks was applied to a computational fluid dynamics heat transfer modeling problem. The transfer learning advantage was investigated as a function of hyperparameters. Our main finding is that the use of a bi-fidelity modeling paradigm achieves accuracy close to that of a high-fidelity Gaussian process model while significantly reducing computational cost. The bi-fidelity model achieves comparable performance with 90 high-fidelity samples-that is, 60% less than the samples needed to achieve similar accuracy without the use of bi-fidelity modeling,

Borowiec, Katarzyna↗

Implementation of Perturbation Theory and Sensitivity Capabilities in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor Multiphysics analysis application, jointly developed by Argonne and Idaho National Laboratories under the DOE-NE NEAMS program. This fiscal year, capabilities for reactivity and sensitivity evaluation using perturbation methods were implemented and verified. The First Order Perturbation Method (FOPT) was employed to compute reactivity worth resulting from small perturbations in input parameters, while the Generalized Perturbation Theory (GPT) was used to evaluate sensitivities of a range of response types, including reaction rate ratio, k-eigenvalue, neutron generation time, and effective delayed neutron fraction. These perturbation methods enable users to quantify how response quantities change due to a perturbation in a input parameter without explicitly performing an additional transport simulation for each perturbed state. In particular, the GPT formulation accounts for indirect effects arising from flux changes by solving generalized inhomogeneous equations, for which a Neumann series-based iterative solution method was developed and implemented in Griffin. The implemented reactivity and sensitivity evaluation capabilities were verified using two test problems: an infinite homogeneous system and a two-dimensional hexagonal core. The results showed excellent agreement with reference solutions obtained by a direct method based on finite difference approximation as well as GPT-based results from the PERSENT code, confirming the accuracy of both reactivity and sensitivity evaluations. Additionally, preliminary uncertainty quantification (UQ) results were obtained by combining the sensitivity values computed using GPT and external covariance data, demonstrating that the implemented sensitivity results can be reliably used for uncertainty calculations. To further demonstrate the generality and practical strength of the implementation, the sensitivity evaluation capability was successfully applied to the Empire microreactor with a geometrically complex design that poses significant modeling challenges. The results confirm that Griffin enables sensitivity evaluations even for irregular and highly heterogeneous reactor configurations, thereby establishing a foundation for UQ applications in advanced reactor designs and analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Physics-based hybrid machine learning for critical heat flux prediction with uncertainty quantification

Critical heat flux (CHF) is a key quantity in nuclear system modeling due to its impact on heat transfer, safety margins, and reactor performance. This study develops and validates an uncertainty-aware hybrid modeling approach that combines machine learning with physics-based models to predict CHF in cases of dryout. The Biasi and Bowring empirical correlations were paired with three ML uncertainty quantification (UQ) techniques: deep neural network (DNN) ensembles, Bayesian neural networks (BNNs), and deep Gaussian processes (DGPs). A pure ML model without a base model was evaluated for comparison. Model performance was assessed under plentiful (7,350 points) and limited (9 points) training data scenarios using parity, uncertainty distributions, and calibration curves. Results show that the Biasi hybrid DNN ensemble achieved the best overall performance, with a mean absolute relative error of 1.846%, and well-calibrated uncertainty estimates. The BNN-based hybrids showed slightly higher error (2.14%) but superior uncertainty calibration. DGP models underperformed, with over 6% error and poor uncertainty calibration. All hybrid models outperformed pure machine learning configurations, demonstrating resistance against data scarcity. These findings indicate that hybrid modeling significantly improves predictive accuracy, interpretability, and resilience to data scarcity. The integration of uncertainty awareness provides actionable confidence in CHF predictions, which is vital for safety-critical decisions in nuclear applications. This hybrid approach offers a viable pathway for deploying ML models in reactor analysis tools while preserving domain knowledge and physical consistency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Biopower: Impact of Biofuels Deployment to Replace Petroleum Liquids in Stationary Power Applications

Petroleum-based liquids are used in a portion of power generation applications in the United States, predominantly in the New England, Middle Atlantic, South Atlantic, and Pacific-Noncontiguous regions. Power plants that burn petroleum liquids, such as distillate or residual fuel oils, are generally used for short periods to accommodate peak electricity demands. The Energy Information Administration (EIA) estimated the U.S. consumption of petroleum liquids for electricity generation at 27 million barrels in 2018, representing a cost of $2.4 billion annually. This study assesses the potential to displace all or part of the petroleum liquids in U.S. power generation with biofuels. The biofuels for this application are assumed to be derived from terrestrial feedstocks, with conversion routes of both fast pyrolysis (bio-oil) and hydrothermal liquefaction (bio-crude). Regional models were used to assess the availability and cost of three different base materials: clean wood, forest residues, and corn stover; each was evaluated in the laboratory at small or experimental scales for conversion to bio-oil or bio-crude. The estimated biofuel production quantities depend on equivalent heating versus the current heavy fuel. In this report, the availability of each type of biomass for each section of the U.S. Census division is estimated using a conservative broker price (in each case) of $ 80 per dry tonne. The results show that the petroleum-liquid power generation in each of the Census Divisions could be supplied by one or more of the feedstocks evaluated. For all regions, clean wood supplies (only) could provide ample supply. For all but two regions (Middle Atlantic and New England), forest residues alone are sufficient. Finally, for all regions but three (Middle Atlantic, New England, and South Atlantic), corn stover alone is adequate. The Minimum Fuel Selling Price (MFSP) of bio-oil and bio-crude were also estimated for each feedstock type and Census Division. This analysis showed that fast pyrolysis bio-oil projections to be lower (14% on average) than current wholesale petroleum-based heating oil prices in each of the regions, assuming 100 dry tonnes/day processing capacity. However, bio-crude predictions were significantly higher (2X) in all cases. The effect of biorefinery size was also quantified. Based on the preliminary results in this study, it is apparent the biofuels could be an economical alternative for current petroleum liquids in U.S. power generation. However, additional research is needed to determine the necessary biofuel characteristics to support existing generation equipment. It is recommended that both power generation and biofuel production stakeholders to be engaged to outline the research and testing needed to identify the technical hurdles to enable the opportunity.

02 PETROLEUM↗

Changing expression patterns of TonB-dependent transporters suggest shifts in polysaccharide consumption over the course of a spring phytoplankton bloom

Algal blooms produce large quantities of organic matter that is subsequently remineralised by bacterial heterotrophs. Polysaccharide is a primary component of algal biomass. It has been hypothesised that individual bacterial heterotrophic niches during algal blooms are in part determined by the available polysaccharide substrates present. Measurement of the expression of TonB-dependent transporters, often specific for polysaccharide uptake, might serve as a proxy for assessing bacterial polysaccharide consumption over time. To investigate this, we present here high-resolution metaproteomic and metagenomic datasets from bacterioplankton of the 2016 spring phytoplankton bloom at Helgoland island in the southern North Sea, and expression profiles of TonB-dependent transporters during the bloom, which demonstrate the importance of both the Gammaproteobacteria and the Bacteroidetes as degraders of algal polysaccharide. TonB-dependent transporters were the most highly expressed protein class, split approximately evenly between the Gammaproteobacteria and Bacteroidetes , and totalling on average 16.7% of all detected proteins during the bloom. About 93% of these were predicted to take up organic matter, and for about 12% of the TonB-dependent transporters, we predicted a specific target polysaccharide class. Most significantly, we observed a change in substrate specificities of the expressed transporters over time, which was not reflected in the corresponding metagenomic data. From this, we conclude that algal cell wall-related compounds containing fucose, mannose, and xylose were mostly utilised in later bloom stages, whereas glucose-based algal and bacterial storage molecules including laminarin, glycogen, and starch were used throughout. Quantification of transporters could therefore be key for understanding marine carbon cycling.

59 BASIC BIOLOGICAL SCIENCES↗