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Exponential time differencing scheme for mass transport and depletion in molten salt reactors

This work extends the capability previously shown for addressing the problem of computing depletion and mass transport calculations in molten salt reactors (MSRs) by calculating matrix exponentials. Additional algorithms are implemented to compute the matrix exponential and the action of the matrix exponential on a matrix. These algorithms include two methods based on the Pade approximation, a Taylor series method, and three methods based on Cauchy's integral formula. In addition to the added matrix exponential solvers, a variable-order total variation diminishing scheme is applied to the convective flux approximation to provide enhanced accuracy. Finally, a simplified MSR problem is shown for each of the exponential time differencing solvers along with classical backwards differencing integrators. The results show excellent convergence for exponential time differencing methods. Computation time is a key element for selecting the optimal solver in these problems, and this work shows that Pade and Cauchy-based solvers may provided the fastest and most accurate solutions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Accelerated coupled Monte Carlo-Thermal hydraulic calculations using a hybrid GTF-diffusion-based prediction block: first results

Accurate predictions of spatial power and temperature distributions require the coupling of a neutron transport solver with a thermal-hydraulic (TH) feedback. Nowadays, Monte Carlo (MC) codes are widely coupled to TH solvers, typically via a Picard iteration (PI) method, due to the higher fidelity that such frameworks can produce. To speed up a PI, a prediction step can produce an improved initial guess for a source distribution and feed it to the MC code. Recent work investigated a prediction step that uses generalized transfer functions (GTFs) to predict the macroscopic cross sections' variations following a perturbation in TH properties, such as coolant density. The previous method also relied on first order perturbation (FOP) theory to predict perturbed power profiles, rather than using an expensive MC iterate. The implemented FOP method relied on generating a fission matrix from which the forward and adjoint Eigenmodes were extracted and later used to for power calculations. The generation of the fission matrix can introduce a significant computational overhead, therefore undermining the performance of the proposed hybrid technique when applied to high-dimensional problems, e.g., full core calculations. This work attempts to improve the GTF-FOP prediction step by replacing the FOP solver with a nodal diffusion solver, thus eliminating the need to calculate a fission matrix. The GTF-diffusion step was tested for various moderator density perturbations. In each case, the predicted power distribution showed good agreement with the reference case. The latter is attributed to the generally good prediction of most spatially distributed macroscopic cross sections, except the transport cross section, which will become the focus of future work. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NUMERICAL INVESTIGATION OF AIR DEHUMIDIFICATION THROUGH WATER DROPLETS DIELECTROPHORESIS

This paper numerically investigated the dehumidification of moist airflow in a converging rectangular duct with electrically enhanced condensation. The aim was to develop a condensation model that predicted water vapor condensation by employing the dielectrophoresis principle. The charged droplets were injected into the computational domain to produce a gradient electric field. The dielectrophoretic interaction between the droplets and vapor molecules of the humid air resulted in local water vapor condensation at the vapor and liquid droplet interface. This phenomenon is described in detail in this paper. A hybrid Eulerian-Lagrangian solver SprayFoam was developed based on OpenFOAM® to simulate condensation in two-phase gas-liquid mixtures. The following developments were made based on the standard compressible multiphase flow solver SprayFoam in OpenFOAM®: (1) Eulerian solver for gas phase (2) multi-component species transport, and (3) Lagrangian solver for gas-droplet two-phase flows and sub-models for liquid droplets. The newly developed numerical model was experimentally validated with data from a series of tests conducted in the authors' laboratory. The results showed that the simulations followed the same trends as the data, and the model predicted the condensation due to the electro-spray injection process in the air stream. The injected water droplets, which are electrically charged to their Rayleigh limits, increased in size while wiping out the humidity from the air. The simulations indicated that the dehumidification was about 1% for 0.5 cubic feet per minute airflow rate. Scaling up to larger flows is a future follow-up work.

Yel Mahi, *Maliha↗

IDAES-PSE 2.6.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.6.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New Intersphinx extension automatically linking Jupyter notebook examples to project documentation New end-to-end diagnostics example demonstrated on a real problem New complementarity formulation for VLE with cubic equations of state, backward compatibility for old formulation New solver interface with presolve (ipopt_v2) in support of upcoming changes to the initialization and APIs methods, with default set to ipopt to maintain backwards compatibility; this will deprecate once all examples have been updated New forecaster and parameterized bidder methods within grid integration library Updated surrogates API and examples to support Keras 3, with backwards compatibility for older formats such as TensorFlow SavedModel (TFSM) Updated costing base dictionary to include the 2023 cost year index value Updated ProcessBlock to include information on the constructing block class Updated Flowsheet Visualizer to allow visualize() method to return value and functions Bug Fixes Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Fixed typos flagged by June update to crate-ci/typos and removed DMF-related exceptions Minor corrections of units of measurement handling in power plant waste/transport costing expressions, control volume material holdup expressions, and BTX property package parameters Fixed throwing >7500 numpy deprecation warnings by replacing scalar value assignment with element extraction and item iteration calls Testing and Robustness Migrated slow tests (>10s) to integration, impacting test coverage but also yielding a nearly 30% decrease in local test runtime Pinned pint to avoid issues with older supported Python versions Pinned codecov versions to avoid tokenless upload behavior with latest version Bumped extensions to version 3.4.2 to allow pointing to non-standard install location Deprecations and Removals Python 3.8 is no longer supported. The supported Python versions are 3.9 through 3.12 The Data Management Framework (DMF) is no longer supported. Importing idaes.core.dmf will cause a deprecation warning to be displayed until the next release The SOFC Keras surrogates have been removed. The current version of the SOFC surrogate model in the examples repository is a PySMO Kriging model.

AS↗

NRC Multiphysics Analysis Capability Deployment FY2020: Part 3

This report details progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Sup- port for Advanced Non-Light Water Reactors.” The tasks completed for this report are: Task2c: Explicit modeling of pebble transient temperature response. In this simulation, the 400 MWth Pebble-Bed Modular Reactor (PBMR) design, PBMR- 400, experiences a 20-second power ramp from 100% to 150% power. This is followed by a similar reduction in the power back to 100%. Several multiscale pebble coupling approaches are tested with one pebble per mesh element in the active core region. The results show good conservation behavior and the stability of the coupling.; Extended scope part 1: An assessment of the computational efficiency of the Discontinuous Finite Element Method (DFEM) heat transfer solver shows good scalability. The DFEM solver is a factor of 4 more expensive in solution time than the Finite Element Method (FEM) solver for heat transfer problems due to the increased number of degrees of freedom. Nonetheless, the DFEM approach provides the user with the flexibility to model gap heat transfer problems.; Extended scope part 2: The GapHeatTransferInterfaceMaterial was improved to give the user increased flexibility with the modeling of heat transfer through gaps with the DFEM solver. A number of gap parameters can now be coupled both through functions and variables.; Extended scope part 3: Demonstration of how the gap width between hexagonal fuel cells can be calculated during a heat-up transient and used in the GapHeatTransferInterface model. A full-domain DFEM model with gap expansion is coupled to a SubApp that models the thermal expansion of the base plate. The results show the expected physical behavior, although have not been fully bench-marked at this point in time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Deterministic Calibration of MFiX-PIC, Part 1: Settling Bed

The Particle-in-cell (PIC) numerical approach for modeling granular solids in fluid flow has gained significant interest in recent years. Valued for its often shorter time-to-solution, the PIC formulation relies on modeling statistical groupings of particles called parcels in cooperation with a solids stress model to affect local solids velocity. This is in contrast to the discrete element model (DEM) where every particle in a system is modelled individually and directly coupled to local solids velocity through Newtonian mechanics. The U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) develops and maintains Multiphase Flow with Interphase eXchanges (MFiX), a collection of open-source computational fluid dynamics (CFD) solvers. Included in the MFiX suite are traditional two-fluid model (TFM) and DEM solvers, and a recently added PIC solver (NETL, 2021). In general, PIC methodologies offer an accuracy trade-off in lieu of computational speed; and therefore, it is important to assess the credibility of MFiX-PIC simulations. For this purpose, a systematic verification, validation and uncertainty quantification (VVUQ) effort was initiated at NETL to assess the new PIC solver

42 ENGINEERING↗

Pulse Detonation Engine for Advanced Oxy-Combustion of Coal-Based Fuel for Direct Power Extraction Applications

Pressure gain combustion and magnetohydrodynamic (MHD) systems have the potential to provide a step increase in the efficiency of combined-cycle power plants. Specific advantages include a net pressure increase to the system instead of a pressure drop, the high temperature of the detonation waves can increase the efficiency of power extraction compared to other processes, significant thermal energy can be released in a compact region, and the high velocities of the flow increase extraction of electrical power. In summary, a pressure gain combustor coupled with a MHD has the potential to be transformative. Despite the potential advantages, relatively little research has been conducted considering coupled pressure gain combustion systems with MHD systems. With this background and motivation, the overall goal of this effort was to advance the knowledge, technology, and computational tools associated with coupled detonation and MHD systems. A joint experimental and computational approach was used while seeking to accomplish the goals of this work. Specifically, two pulse detonation engines were developed and used for the experiments to produce detonations. Detonation speeds were measured for a variety of flow and fuel conditions (e.g., methane, propane, with coal particles). Preliminary electrical conductivity measurements were collected. An extensive amount of research was performed to identify sensitivities of detonation behaviors to the presence of combustion products. Computationally, a twofold approach was used in this work. First, a solver was developed for solving the governing equations for a reactive flow with coupled detonation and ionization chemistry. The solver was applied to study the impacts of seed material ionization on detonation. Second, a conservation element-solution element (CE-SE) based numerical solver for detonation studies with a reduced reaction mechanism for oxy-methane combustion was developed and verified on standard test cases. Key findings and contributions from this work are as follows. A system was developed for injecting powderized coal, or other seeding material, into a pulse-detonation system. The influence of a combustion product (i.e., CO 2 ) on detonation behavior was identified. Knowledge gained from this work is applicable to devices such as rotating detonation engines, where combustion products mix with fresh reactants. A system for measuring the electrical conductivity of the exhaust from a pulse-detonation engine was developed. The open-source solver, Clawpack, was extended to solve the reactive Euler equations for simulating detonations. A coupled combustion and ionization chemistry was developed in a single chemical kinetic model for methane oxidation. This model can be used to solve coupled MHD and detonation simulations. It was found that parasitic interactions from ionization chemistry with the magnetic field can reduce the detonation velocity by up to 8%, with a potential impact on power extraction of 15%. It is recommended that interactions between the detonation front and MHD field be considered. Higher gas temperatures and velocities were achieved owing to oxy-fuel detonations. Use of radical dissociation reactions in the reduced reaction mechanism, was found to be critical in predicting detonation temperature and velocity accurately.

01 COAL, LIGNITE, AND PEAT↗

NRC Multiphysics Analysis Capability Deployment (FY2020--Part 3)

This report details progress and activities of Idaho National Laboratory (INL) on the NRC project ”Development and Modeling Support for Advanced Non-Light Water Reactors.” The tasks completed for this report are as follows: First, Task 2c: Explicit modeling of pebble transient temperature response. In this simulation, the PBMR-400 reactor experiences a 20 second power ramp from 100% to 150% power. This is followed by a similar reduction in the power back to 100%. Several multiscale pebble coupling approaches are tested with one pebble per mesh element in the active core region. The results show good conservation behavior and the stability of the coupling. Next, Extended scope part 1: An assessment of the computational efficiency of the DFEM heat transfer solver shows good scalability. The DFEM solver is a factor of 4 more expensive in solution time than the FEM solver for heat transfer problems due to the increased number of degrees of freedom. Nonetheless, the DFEM approach provides the user with the flexibility to model gap heat transfer problems. Then Extended scope part 2: the GapHeatTransferInterfaceMaterial was improved to give the user increased flexibility with the modeling of heat transfer through gaps with the DFEM solver. A number of gap parameters can now be coupled both through functions and variables. Finally, Extended scope part 3: demonstration of how the gap width between hexagonal fuel cells can be calculated during a heat up transient and used in the GapHeat- TransferInterface model. A full domain DFEM model with gap expansion is coupled to a SubApp that models the thermal expansion of the base plate. The results show the expected physical behavior, although have not been fully bench- marked at this point in time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

MOSCATO Development and Integration in Fiscal Year 2022

During FY21, we conducted ongoing development work for the MOSCATO (Molten Salt Chemistry and Transport) solver. The code development work primarily consisted of transitioning capabilities from the original version of the solver, which was written in OpenFOAM, into Nek5000. In doing so, a fast, highly parallelizable solver was created that is capable of complex chemistry and corrosion simulations for engineering-scale molten salt systems. The Nek5000 version of MOSCATO is now fully featured and capable of higher-fidelity simulations than were previously possible. Demonstration cases including a thermal convection loop have been simulated to test these new capabilities. We built upon the work for FY22 and improved the code from several different perspectives. First, we improved the user interface by adding a new component to the official Nek5000 input file (.par). This new part contains documents parameters like, salt properties (density, viscosity, Cp, thermal conductivity), diffusion coefficients, standard potential, etc. Second, we built a conversion script to extract salt properties from the MSTDB-TP salt database and write to MOSCATO input file. Third, we migrated the code to NekRS, which is the GPU branch of Nek5000 and suitable for next generation supercomputers. Verification and Validation (V&V) work was also continued in FY22. Two tasks were performed. The first V&V task involved the validation of the Poisson-Nernst-Planck equation solver and Butler-Volmer electrode kinetics, by comparing with numerical and experimental data about thermoelectric cells. The second task involved the comparisons to corrosion results from a thermal convection loop run during the MSRE era. Satisfactory agreement was obtained from both tasks.

Yuan, Haomin↗

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗

Supporting ARPA-E Power Grid Optimization (Final Report)

Pacific Northwest National Laboratory (PNNL), Arizona State University (ASU), Georgia Institute of Technology (Georgia Tech), Los Alamos National Laboratory (LANL), National Renewable Energy Laboratory (NREL), Texas A&M University (TAMU), The University of Texas at Austin (UT), and the University of Wisconsin-Madison (UW-M) supported the ARPA-E Grid Optimization (GO) Competition by providing a common problem formulation, data format, datasets, evaluation mechanism, scoring, rules, and results that resulted in the awarding of $\$9.24$ million dollars to teams from academia, industry, and national labs for solving three sets of increasingly difficult non-linear, security- constrained AC Optimal Powerflow (AC-OPF) optimization problems in order to increase the efficiency of the US Electric Grid. It is estimated that a 1% increase in efficiency can save $\$1$ billion. Current industry practices typically use a linear DC model (DC-OPF) in order solve the OPF problem within the time constraints of the operation schedule. The GO Competition challenges the best power engineers, mathematicians, and computer scientists to make possible operational decisions based on accurate physical models. To accomplish this, the GO Competition created a series of Challenges and funded teams to produce the best solver. Challenge 1 was to solve the security constrained Alternating Current Optimal Power Flow (ACOPF) problem. Challenge 2 extended that to by adding adjustable transformer tap ratios, phase shifting transformers, switchable shunts, price-responsive demand, ramp rate constrained generators and loads, and fast-start unit commitment (UC). Furthermore, Challenge 2 was a maximization problem while Challenge 1 was a minimization problem. While Challenge 3 was being developed, the entrants were invited to find better solutions to the Challenge 2 synthetic datasets with no restrictions on time, hardware, or algorithms. The Challenge 2 solutions turned out to be very good. Challenge 3 expanded the Challenge 2 problem further by using multiperiod dynamic markets, including advisory models for extreme weather events, day-ahead markets, and the real-time markets with an extended look-ahead. These problems included active bid-in demand and topology optimization. Together the Challenges used nearly 30 million CPU hours. Since each team was working on the same problem, using the same data, and running on the same hardware, fair comparisons could be drawn as to the best solver. The datasets were varied enough, however, that the best solver for one dataset was not necessarily the best at another, so cumulative scores were used. The process was managed by the PNNL maintained website https://GOCompetition.energy.gov, where Entrants could find information about the problem, the data, the rules, submit their solver for evaluation, and see the scores of all the competing teams on a Leaderboard. Interest was world-wide but only American teams were eligible for prizes. The Competition has produced 34 journal articles 115 papers and been cited over 500 times in the literature, including 12 dissertations (4 from foreign countries; Columbia (2), Germany, and Italy) and 3 from the DOE ExaScale project. Software developed by Pearl Street Technologies for Challenges 1 and 2 is now deployed by Southwest Power Pool (SPP) and Midcontinent Independent Service Operator (MISO). Other teams have received inquiries from venture capitalists. Google DeepMind has thanked the Competition for making the datasets developed for the Competition public. They are using it to train machine learning models. The larger datasets have billions of unknowns to be solved for, but only a small percent matter in the final solution. Knowing what unknowns are important can dramatically speedup the solution.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Milestone 49 Report: Batched Sparse LA Phase 5 Implementation

Batched sparse linear algebra operations in general, and solvers in particular, have become the major algorithmic development activity and foremost performance engineering effort in the numerical software libraries work on modern hardware with accelerators such as GPUs. Many applications, ECP and non-ECP alike, require simultaneous solutions of many small linear systems of equations that are structurally sparse in one form or another. In order to move towards high hardware utilization levels, it is important to provide these applications with appropriate interface designs to be both functionally efficient and performance portable and give full access to the appropriate batched sparse solvers running on modern hardware accelerators prevalent across DOE supercomputing sites since the inception of ECP. To this end, we present here a summary of recent advances on the interface designs in use by HPC software libraries supporting batched sparse linear algebra and the development of sparse batched kernel codes for solvers and preconditioners. We also address the potential interoperability opportunities to keep the corresponding software portable between the major hardware accelerators from AMD, Intel, and NVIDIA, while maintaining the appropriate disclosure levels conforming to the active NDA agreements. The presented interface specifications include a mix of batched band, sparse iterative, and sparse direct solvers with their accompanying functionality that is already required by the application codes or we anticipated to be needed in the near future. This report summarizes progress in Kokkos Kernels and the xSDK libraries MAGMA, Ginkgo, hypre, PETSc, and SuperLU.

97 MATHEMATICS AND COMPUTING↗

OptiBench: An Optimization Benchmark Tool for Renewable Energy Problems

We propose a benchmark framework and visualization tool, OptiBench, for analyzing the performance of state-of-the-art optimization solvers across a variety of optimization problems in renewable energy research. Our framework is designed from the ground up in the Julia programming language and enables analysis at scale on high performance computing (HPC) systems. Our visualization tool allows effortless evaluation of optimization solver performance, robustness, and accuracy through intuitive plots, e.g., performance profiles, heat maps, and distribution plots. We have tested three benchmark suites relevant to the modeling of renewable energy systems, viz., CUTEst, PGLib-OPF, and WaterTAP water treatment optimization problems. We illustrate benchmarking of CUTEst using OptiBench on the National Laboratory of the Rockies's (NLR) HPC Kestrel. Our findings indicate that MA57 HSL linear solver demonstrated the best overall performance for an experimental IPOPT implementation. Our work is ongoing and we intend to add support for more optimization solvers and benchmark test suites in the future.

97 MATHEMATICS AND COMPUTING↗

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗

Final Technical Report - Center for Simulation of Fusion Relevant RF Actuators

We have developed a suite of 3D electromagnetic field solvers, both FEM and FDTD based, that account for the RF antenna and vacuum vessel geometries with unprecedented accuracy. Workflows were developed that make it possible to translate CAD models for the antenna and vacuum vessel to physics meshes for RF wave simulation. Nonlinear RF sheath formation has been incorporated self-consistently as a boundary condition in these solvers. We have also carried out extensive studies of the impact of RF sheaths on the ion energy angle distribution at plasma-material interfaces, using high fidelity particle-in-cell codes. Comprehensive simulation models were developed to assess the impact of blob-like edge turbulence on RF wave propagation and the impact of the RF ponderomotive force on the plasma scrape-off layer (SOL). A fluid transport solver for the far-SOL was also developed which accounts for the high parallel to perpendicular heat anisotropy on an unstructured mesh, thus making it possible to precisely represent an antenna structure in the presence of edge transport. Finally we have developed a hierarchy of core wave propagation and absorption models that self-consistently combine continuum Fokker Planck and Monte Carlo treatments of fast ion evolution with ICRF full-wave field solvers and continuum Fokker Planck treatments of fast electron evolution with both full-wave and ray tracing models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

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↗

Assessment and Improvement of the SST-Gamma Transition Model in Nalu-Wind

We conduct laminar–turbulent boundary-layer transition simulations using a local correlation-based transition model for two-dimensional incompressible flow and present enhancements to improve the accuracy of transition predictions. Menter’s Galilean-invariant 𝛾 transition model is implemented in the incompressible, unstructured-grid flow solver Nalu-Wind and is validated against experimental data and results from NASA’s flow solvers. The test cases of the AIAA Transition Prediction and Modeling Workshop are investigated, namely, the T3A/T3B flat plates and the NLF(1)-0416 and S809 airfoils. Based on the results, best practices for transition simulations, particularly for an unstructured-grid flow solver, are identified. Additional airfoil simulations are conducted for two wind turbine airfoils, S822 at Reynolds numbers of 𝑂⁡(10 5 ) and DU00-W-212 at Reynolds numbers of 𝑂⁡(10 7 ), to assess the model at low and high Reynolds numbers. Furthermore, through this work, we propose several approaches to enhance transition simulations, including 1) enforcing positivity of the implicit operator for the source terms of the transition model, 2) employing a constant turbulence intensity in stationary external flow simulations, and 3) recommending meshing for unstructured-grid flow solvers. Finally, we provide detailed documentation of the validation and data for the canonical cases to the transition modeling community.

17 WIND ENERGY↗

ARPA-E Grid Optimization (GO) Competition Challenge 1

The ARPA-E Grid Optimization (GO) Competition Challenge 1, from 2018 to 2019, focused on the basic Security Constrained AC Optimal Power Flow problem (SCOPF) for a single time period. The Challenge utilized sets of unique datasets generated by the ARPA-E GRID DATA program. Each dataset consisted of a collection of power system network models of different sizes with associated operating scenarios (snapshots in time defining instantaneous power demand, renewable generation, generator and line availability, etc.). The datasets were of two types: Real-Time, which included starting-point information, and Online, which did not. Week-Ahead data is also provided for some cases but was not used in the Competition. Although most datasets were synthetic and generated by GRIDDATA, a few came from industry and were only used in the Final Event. All synthetic Input Data and Team Results for the GO Competition Challenge 1 for the Sandbox, Trial Events 1 to 3, and the Final Event along with problem, format, scoring and rules descriptions are available here. Data for industry scenarios will not be made public. Challenge 1, a minimization problem, required two computational steps. Solver 1 or Code 1 solved the base SCOPF problem under a strict wall clock time limit, as would be the case in industry, and reported the base case operating point as output, which was used to compute the Objective Function value that was used as the scenario score. The feasibility of the solution was provided by the Solver 2 or Code 2, which solves the power flow problem for all contingencies based on the results from Solver 1. This is not normally done in industry, so the time limits were relaxed. In fact, there were no time limits for Trial Event 1. This proved to be a mistake, with some codes running for more than 90 hours, and a time limit of 2 seconds per contingency was imposed for all other events. Entrants were free to use their own Solver 2 or use an open-source version provided by the Competition. Containers, such as Docker, were considered to improve the portability of codes, but none that could reliably support a multi-node parallel computing environment, e.g., MPI, could be found. For more information on the competition and challenge see the "GO Competition Challenge 1 Information" and "GO Competition Challenge 1 Additional Information" resources below.

ACOPF↗