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Impact of Time-Dependent Reactor and Sensor Physics on Core Power Synthesis (Rev.1)

Online synthesis of power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins and to provide essential knowledge associated with the burnup of the fuel. In light-water reactors, power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report examines the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a pressurized water reactor (PWR), considering the typical low-enriched uranium (LEU, 3%-5% enrichment) fuel cycle as well as the higher enrichment LEU+ (5%-8% enrichment) fuel cycle. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative PWR LEU core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used as well to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori power distribution assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters and the extended nature of the LEU+ fuel cycle in comparison with LEU. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly underapproximated or overapproximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumptions leads to severe levels of error, approaching 25% at maximum (for LEU). The authors also discovered that V SPNDs are extraordinarily robust in both the LEU and LEU+ fuel cycles considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Cholla-MHD: An Exascale-capable Magnetohydrodynamic Extension to the Cholla Astrophysical Simulation Code

Abstract We present an extension of the massively parallel, GPU native, astrophysical hydrodynamics code Cholla to magnetohydrodynamics (MHD). Cholla solves the ideal MHD equations in their Eulerian form on a static Cartesian mesh utilizing the Van Leer + constrained transport integrator, the HLLD Riemann solver, and reconstruction methods at second and third order. Cholla’s MHD module can perform ≈260 million cell updates per GPU-second on an NVIDIA A100 while using the HLLD Riemann solver and second order reconstruction. The inherently parallel nature of GPUs combined with increased memory in new hardware allows Cholla’s MHD module to perform simulations with resolutions ∼500 3 cells on a single high-end GPU (e.g., an NVIDIA A100 with 80 GB of memory). We employ GPU direct Message Passing Interface to attain excellent weak scaling on the exascale supercomputer Frontier, while using 74,088 GPUs and simulating a total grid size of over 7.2 trillion cells. A suite of test problems highlights the accuracy of Cholla’s MHD module and demonstrates that zero magnetic divergence in solutions is maintained to round off error. We also present new testing and CI tools using GoogleTest, GitHub Actions, and Jenkins that have made development more robust and accurate and ensure reliability in the future.

Astronomy & Astrophysics↗

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

The equation-of-motion coupled-cluster (EOM-CC) methods provide a robust description of electronically excited states and their properties. Here, we present a formalism for two-photon absorption (2PA) cross sections for the equation-of-motion for excitation energies CC with single and double substitutions (EOM-CC for electronically excited states with single and double substitutions) wave functions. Rather than the response theory formulation, we employ the expectation-value approach which is commonly used within EOM-CC, configuration interaction, and algebraic diagrammatic construction frameworks. In addition to canonical implementation, we also exploit resolution-of-the-identity (RI) and Cholesky decomposition (CD) for the electron-repulsion integrals to reduce memory requirements and to increase parallel efficiency. The new methods are benchmarked against the CCSD and CC3 response theories for several small molecules. We found that the expectation-value 2PA cross sections are within 5% from the quadratic response CCSD values. The RI and CD approximations lead to small errors relative to the canonical implementation (less than 4%) while affording computational savings. RI/CD successfully address the well-known issue of large basis set requirements for 2PA cross sections calculations. The capabilities of the new code are illustrated by calculations of the 2PA cross sections for model chromophores of the photoactive yellow and green fluorescent proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Multi-Disciplinary Analysis Framework for the Design of Small Launch Vehicles

Between the years of 1995 and 2014 the number of small satellites (1-500 kg) went up from 20 to 180. [1] Out of the 180 launched in 2014 66% were Nano satellites (1-10 kg). [1] With this trend of smaller satellites, one would expect a rise in number of small launch vehicles (SLVs are defined by capability to carry 1-100 kg to orbit), but this has not happened: [3] only 8% of all small satellites are launched on SLVs and the others become secondary payloads on regular launch vehicles. [1] This results in small satellites being placed into either suboptimal orbits or waiting for launch schedules to align with bigger launches, resulting in long waiting times. Dedicated SLVs could improve the responsiveness of small satellite launches, but SLV design is complicated by the large architecture space needed to be explored in order to find efficient and affordable designs. The SLV architecture trade space contains many discrete options, e.g. solid vs. liquid fuels, air launch vs. ground launch, number of stages, etc. [2][3] Performing detailed analysis for all the options at once would be prohibitive. Thus, a sizing environment/framework that is capable of providing necessary information for conceptual-level trade studies and can rapidly explore the vast SLV architecture space is necessary. The framework, illustrated in Figure 1, consists of four disciplines central to the sizing and synthesis of launch vehicles: propulsion, aerodynamics, structures, and trajectory. For the aerodynamics and trajectory disciplines, Missile DATCOM and POST2 are used, respectively. The propulsion and structures disciplines are represented in the framework with tools developed at ASDL Georgia Tech. For propulsion, the Solid Motor Analysis Code (SMAC) is a physics-based conceptual design tool for solid rocket motors. SMAC is capable of geometric burn simulation, ballistic analysis, and prediction of thrust performance. [4] For structures, Launch Vehicle Structural Analysis (LVSA) tool is a physics-based tool that focuses on structural dynamic analysis with sizing capability. These tools are integrated into the framework illustrated in Figure 1 with the corresponding connections described in Table 1. The process flow is as follows: first, SMAC sizes insulation and calculates maximum operating pressures for each vehicle stage. The MEOP and insulation thickness values from SMAC are fed to LVSA which then utilizes this information to size the motor casing. This creates a feedback loop between LVSA and SMAC that converges on the radius available for fuel, casing, and insulation thickness. Once the stage sizing is converged on SMAC creates an engine deck that is passed to POST2. Next, the data from SMAC and LVSA goes into Missile DATCOM which generates an aerodynamics database for POST2. Finally, POST2 performs a targeting optimization while maximizing the payload mass to orbit. Within the framework, POST2 is automated in order to be robust to a wide variety of possible designs by performing a Monte Carlo simulation over the initialization vector of the POST2 optimization variables. To demonstrate the capability of this framework, a sample problem of exploring the design space of an SLV capable of placing satellites into a low Earth orbit (inclination=47 deg, 196.5 by 211.3 nm) is used. This sample problem is a ground-launched SLV consisting of four in-line SRM stages. The multidisciplinary design analysis (MDA) environment is utilized to explore a design space consisting of 22 continuous and 12 discrete variables, shown by Table 1 by blocks 1,2,3. Running a full factorial design of experiments (DOE) would have been prohibitively expensive even with this reduced design space, thus a space filling design with 3,502 and then additional expansion of 2,602 cases was used. The first DOE consisted of 3,502 cases, and all of the variables were varied. These input variables are listed in blocks 1, 2, and 3 in Table 1. Most of the variables are propulsion related with stage lengths determining the delta-V split of the SLV. The expansion consisted of 2,602 cases, and the continuous variables were set to be equal to the most promising designs from the sizing of first DOE. For each set of continuous variables, the discrete variables (grain type, star points, and propellant) were to varied. The results of the DOE can be seen in Figure 2; each of the points in this plot represents a closed launch vehicle that reaches the targeted orbit. For each of the cases, there is information on flown trajectory, structural, and propulsion properties of the SLV. For example, Figure 3 shows changes in altitude and velocity with time for a particular case. The right side of Figure 3 clearly shows the coasting (slow decrease) and burning phases (sharp increase) of the SLV mission. LV mass is positively correlated with the optimized payload mass to orbit because heavier LVs carry more fuel and thus have more stored chemical energy. Furthermore, for any given payload mass to orbit, the most efficient design would result in the smallest LV. The results as visualized in Figure 2 shows this tradeoff, and the Pareto frontier of the efficient designs can be seen along the dotted line. Figure 2 can be divided into regions with the lowest mass vehicles corresponding to the minimum bound on radius, and the highest mass vehicles corresponding to the maximum bound on radius. Within a mass region, the discrete variables, such as propellant type and propellant grain arrangement, have the most effect on payload mass. This paper presents an MDA framework that can perform an automated physics-based sizing of SLV designs and a corresponding methodology to utilize the MDA to explore the design space of SLVs. The proposed methodology was applied to a perform a design space exploration for a four stage SLV. The outputs show the expected pareto frontier forming and provide detailed information about the SLV performance and staging. Using the produced data, it will be possible to select a set of pareto optimal designs that can then be further explored in subsequent design cycles. This demonstration shows that automated design space exploration should be used in the early phase design of future SLV concepts.

Nikita S Birbasov↗

A hydrogeophysical framework to assess infiltration during a simulated ecosystem-scale flooding experiment

This study presents a framework to quantify changes in soil saturation in response to flooding caused by extreme hydrologic perturbation on coastal ecosystems at the interfaces and transition between terrestrial and aquatic systems. Subsurface heterogeneity limits the use of in situ measurements to quantify subsurface flow during flooding due to the spatial discontinuity in the measured data. While geophysical methods, including time-lapse electrical resistivity imaging (ERI), are increasingly used to monitor soil hydrological processes, their abilities to parameterize flow models have been underutilized. This study combines background ERI, ground penetrating radar (GPR), time-lapse ERI, soil characterization, and a numerical flow model developed using an Advanced Terrestrial Simulator (ATS) code to quantify the infiltration pathway and describe the hydrological dynamics during a simulated flooding experiment. We assessed the use of two conceptual models developed using [1] ERI and GPR data that described the stratigraphic distribution, and time-lapse ERI that mapped permeability contrast, and [2] information from a national soil database for capturing changes in saturation. Combining the ERI and GPR results with soil core data revealed the stratigraphic heterogeneity at the site with a silty clay layer from 1 to 2 m between an overlying loamy topsoil and an underlying saturated silty sand. This silty clay layer could restrict deep infiltration. The time-lapse ERI showed up to a 35% decrease in resistivity, which correlated with soil moisture data (R 2 value > 0.53) and revealed preferential infiltration zones used to inform the flow model. Numerical simulation results from both the geophysics- and soil database-informed models quantified changes in soil saturation with calculated soil moistures that agreed with field data. The geophysics-informed model captured more of the system’s variability, reflective of shallow subsurface heterogeneities. The framework presented will serve as a precursor for a robust ecohydrological model that can describe the impacts of extreme events induced by climate change on coastal ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Towards a Robust System-of-Systems Control Architecture for Robotics - 18359

This paper presents the methodology and results of developing and implementing a system-of-systems architecture for controlling many robotic systems within the context of industrial facilities, where the life of the facility will be far longer than the life of the robotics, due to software updates and accelerated digital obsolescence. The use cases are the JET and ITER fusion research reactors. Remote maintenance is both device defining and mission critical for a future fusion reactor and we foresee the need to utilise a considerable number of robotic devices within an overall digital control architecture. The paper will explore the challenges of long term management of digital complexity using the real experience of JET over the last 20 years. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Proven and Robust Ground Support Systems - GSFC Success and Lessons Learned

Over the past fifteen years, Goddard Space Flight Center has developed several successful science missions in-house: the Wilkinson Microwave Anisotropy Probe (WMAP), the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE), the Earth Observing 1 (EO-1) [1], and the Space Technology 5 (ST-5)[2] missions, several Small Explorers, and several balloon missions. Currently in development are the Solar Dynamics Observatory (SDO) [3] and the Lunar Reconnaissance Orbiter (LRO)[4]. What is not well known is that these missions have been supported during spacecraft and/or instrument integration and test, flight software development, and mission operations by two in house satellite Telemetry and Command (T & C) Systems, the Integrated Test and Operations System (ITOS) and the Advanced Spacecraft Integration and System Test (ASIST). The advantages of an in-house satellite Telemetry and Command system are primarily in the flexibility of management and maintenance - the developers are considered a part of the mission team, get involved early in the development process of the spacecraft and mission operations-control center, and provide on-site, on-call support that goes beyond Help Desk and simple software fixes. On the other hand, care must be taken to ensure that the system remains generic enough for cost effective re-use from one mission to the next. The software is designed such that many features are user-configurable. Where user-configurable options were impractical, features were designed so as to be easy for the development team to modify. Adding support for a new ground message header, for example, is a one-day effort because of the software framework on which that code rests. This paper will discuss the many features of the Goddard satellite Telemetry and Command systems that have contributed to the success of the missions listed above. These features include flexible user interfaces, distributed parallel commanding and telemetry decommutation, a procedure language, the interfaces and tools needed for a high degree of automation, and instantly accessible archives of spacecraft telemetry. It will discuss some of the problems overcome during development, including secure commanding over networks or the Internet, constellation support for the three satellites that comprise the ST-5 mission, and geographically distributed telemetry end users.

Pfarr, Barbara↗

SAM Code Development for Source Term Modeling in Fluoride-salt-cooled High-temperature Reactors

The SAM code is under development and supported by DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. These advanced reactor concepts incorporate novel and improved approaches to achieve safety and economic feasibility. Many concepts leverage higher operating temperatures for improved efficiency with a variety of coolants and structural materials to support those needs. Such design choices may also pose unique radiological source term risks. There are continuous efforts to incorporate new physics and phenomena relevant to advanced reactor concepts, including capabilities to enable system-level source term modeling. The Pebble-Bed Fluoride-salt-cooled High-temperature Reactor (PB-FHR) is a promising candidate among advanced nuclear reactor concepts with its improved passive safety characteristics and high thermal efficiency. In addition to past efforts to support the development and utilization of SAM for PB-FHR safety analysis, the species transport modeling capabilities in SAM have been extended to simulate source term phenomena in concepts like the PB-FHR. The PB-FHR concept utilizes pebble-form TRISO fuel and FLiBe salt coolant to provide robust barriers to the release of almost all fission products and radiological source terms. However, tritium poses a unique radiological risk due to its significant production from neutron interactions with 6 Li and 9 Be in the FLiBe as well as its high mobility at elevated temperatures where it can permeate through structural metals. Secondly, the use of graphite at elevated temperatures poses the risk of oxidation damage to any structural components or fuel pebbles that are exposed to accidental air ingress. This report summarizes progress made in modeling these phenomena in SAM, which leverages the system-level multi-physics thermal hydraulic simulation to support an effective engineering-scale source term modeling capability. A tritium transport model is developed to simulate the various transport pathways in FHR and MSR concepts and is presented through verification and validation examples as well as demonstrations simulating experimental test loops and reference plant FHR models. A graphite oxidation model is also introduced to calculate local oxidation rates and is presented with initial validation results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

TAE Plus: A conceptual view of TAE in the space station era

The use of the Transportable Applications Executive (TAE) for prototyping user interfaces has been the prime force behind the new TAE research and development work. The Data Systems Technology Division at GSFC is developing prototypes of user interfaces for different functions involved in the operation, analysis and data communication of space station payloads. TAE is a valuable prototyping tool because it enables a developer to build an entire application user interface model and run it without writing a single line of application code. One force driving new development is the need to update TAE's user interface to support the latest interactive graphic device technology. The current TAE, TAE Classic, uses interface techniques designed for an 80x24 character monochrome alphanumeric terminal, but does not effectively utilize features such as windowing, graphics, color, and selection devices available on newer workstations. To meet our needs, development of a TAE Plus began in FY-86 and involves augmenting TAE with three different sets of tools: a user interface toolkit; an application toolkit; and run-time service subroutines. A phased approach is being used to develop TAE Plus. In the first phase, we have met the needs of the user community and provided some support for rapid prototyping by developing a TAE Facelift, which adds an enhanced TAE interface (with windowing, mouse interaction, pull-down menus, etc.) to a select set of graphic workstations. The TAE Facelift allows many new concepts to be tested quickly for feedback and performance. In the second phase, a fully-integrated user interface management system, TAE Plus, will be built that supports the separation of interface from application, with the concomitant ability to prototype and rapidly change interfaces. This robust functionality will support, in an integrated manner, an application's development cycle from the prototype step through to the fully operational system.

Szczur, Martha↗

Validation of the single-event method for low-energy electron transport via stopping power calculations with $\mathrm{MCNP}$

Monte Carlo simulations of low-energy ( <50 keV) electron transport in matter are essential for a broad range of application fields. Several Monte Carlo codes have developed specialized treatments for this case, but a comprehensive validation of low-energy electron transport for general-purpose simulations remains lacking in the literature. One approach to accomplish this validation is calculation of stopping power using low-energy electron transport physics, as stopping power is a fundamental radiation transport quantity which must be simulated accurately for nearly any application. Here in this work, we use the Monte Carlo N-Particle (MCNP) radiation transport code with the single-event method for electron transport to calculate stopping powers of low-energy electrons (50 eV to 30 keV) in 41 elemental solids, 14 compound solids, and five rare gas solids, comparing simulation results to published semi-empirical stopping power calculations from optical measurements. In general, the simulations give good agreement (typically within ±10%) with semi-empirical stopping power values at higher energies: 300 eV and above for most elemental solids, 1 keV and above for compound solids, and 400 eV and above for rare gas solids. Agreement between MCNP and semi-empirical values is worse below these energies. The most significant source of error is the EPRDATA14 cross section data, which does not account for changes in electronic structure due to solid-state bonding, particularly in compound materials. The simplistic model of atomic excitation used to generate the EPRDATA14 cross sections is another key source of error. Additionally, the breakdown of the continuous slowing-down approximation introduces significant uncertainty at low energies, although this is a limitation of the calculation method and not of the simulation procedure. Accounting for these and other uncertainty sources, the single event method in MCNP is robust and able to give good accuracy for a variety of low-energy electron transport problems through diverse kinds of materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier‐Transform Mass Spectrometry Data

The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner. FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted. To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application. FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).

47 OTHER INSTRUMENTATION↗

HydraGNN v5.0

HydraGNN v5.0 expands the code base into a more portable, scalable, and flexible framework for scientific graph learning, with particular strength in atomistic machine-learning interatomic potentials and large-scale distributed training. The release adds Fully Sharded Data Parallel (FSDP) support alongside existing DDP and DeepSpeed paths, including FSDP-aware checkpointing and optimizer integration, and introduces a configurable multi-precision training workflow supporting FP32, BF16, and FP64 across GPUs and Intel XPUs. For atomistic modeling, HydraGNN v5.0 strengthens its MLIP capabilities through dynamic graph construction at every forward pass, energy-conserving force prediction via automatic differentiation, and per-atom energy loss formulations, while extending EGNN models to properly handle periodic boundary conditions. The release also broadens model expressiveness through graph-level attribute conditioning, adds new multi-task and model-parallel extensions such as MACE support and encoder/decoder branch optimization, and expands application coverage with integrated examples for datasets including OC25, Nabla2-DFT, QCML, Open Polymers 2026, and OPF. In parallel, HydraGNN v5.0 improves production readiness through performance optimizations for large-scale runs, stratified sampling and linear-regression preprocessing utilities, and tested installation scripts for DOE supercomputers including Frontier, Aurora, Perlmutter, and Andes. Overall, the release advances HydraGNN as a robust software platform for scalable graph neural networks across materials science, chemistry, and scientific machine learning workflows

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

Methodology and Software for Gross Defect Detection of Spent Nuclear Fuel at the Atucha-I Reactor [Novel Methodology and Software for Spent Fuel Gross Defect Detection at the Atucha-I Reactor]

Here, fuel assemblies in the spent fuel pool are stored by suspending them in two vertically stacked layers at the Atucha Unit 1 nuclear power plant (Atucha-I). This introduces the unique problem of verifying the presence of fuel in either layer without physically moving the fuel assemblies. Given that the facility uses both natural uranium and slightly enriched uranium at 0.85 wt% 235 U and has been in operation since 1974, a wide range of burnups and cooling times can exist in any given pool. A gross defect detection tool, the spent fuel neutron counter (SFNC), has been used at the site to verify the presence of fuel up to burnups of 8000 MWd/t. At higher discharge burnups, the existing signal processing software of the tool was found to fail due to nonlinearity of the source term with burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The Improved Simple Corner Balance Method and Efforts to Enhance its Computational Performance

The diamond difference (DD) spatial discretization has long been a work horse of the neutron transport community. For nearly as long as DD has been used in neutron transport, it has been observed that DD produces undamped, non-physical angular fluxes in spatially under resolved problems and can fail in the thick diffusion limit. A long list of alternative spatial discretizations, all with better physics properties: accuracy, robustness, and/or preservation of the thick diffusion limit, have been proposed as alternatives to DD. Unfortunately, these alternative spatial discretizations also require significantly more floating point operations (FLOPs) per unknown compared to DD. Historically, neutron transport problems of interest have been able to be resolved sufficiently that DD is accurate enough and FLOPs have been the computational performance bottleneck controlling time to solution. Thus, in practice DD has been and remains a preferred spatial discretization for neutron transport simulations. Trends in computing architecture are leading to a new paradigm where data movement, not FLOPs will control time to solution. This presents an opportunity to improve neutron transport physics by reconsidering more FLOP intensive spatial discretization than DD without incurring a time to solution penalty. In this work, we consider the improved simple corner balance (ISCB) spatial discretization, a unique alternative to DD that has the same memory footprint as DD, and detail efforts to improve its computational performance. The ISCB spatial discretization is a more FLOP intensive spatial discretization than DD with the same memory footprint as DD. Though designed to maximize FLOP intensity, third party libraries such as LAPACK are not tuned for the unique, frequent, small linear algebra needs of neutron transport problems. While hand coding a sparse Gauss elimination is likely to be faster than a dense matrix solve (CM vs. HGE), were LAPACK suitable for small linear algebra problems, we would not have seen a performance increase with decreased numbers of LAPACK calls for the Schur complement solve (SC4 vs. SC1). Significant effort has reduced the relative compute time of ISCB to DD, but on current computer architectures DD is still faster than ISCB. Future work comparing the overall efficiency of ISCB to DD may reveal that while ISCB is slower than DD on current computers, ISCB is more accurate than DD by a factor greater than the compute time slowdown. As new computer architectures become available, we will test our hypothesis that neutron transport simulations will be bandwidth limited, ideally rendering the additional FLOPs required by ISCB to be 'free' [in terms of time to solution]. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

High Power Light Gas Helicon Plasma Source For VASMIR

The VASIMR space propulsion development effort relies on a high power (greater than 10kW) helicon source to produce a dense flowing plasma (H, D and He) target for ion cyclotron resonance (ICR) acceleration of the ions. Subsequent expansion in an expanding magnetic field (magnetic nozzle) converts ion lunetic energy to directed momentum. This plasma source must have critical features to enable an effective propulsion device. First, it must ionize most of the input neutral flux of gas, thus producing a plasma stream with a high degree of ionization for application of ICR power. This avoids propellant waste and potential power losses due to charge exchange. Next, the plasma stream must flow into a region of high magnetic field (approximately 0.5 T) for efficient ICR acceleration. Third, the ratio of input power to plasma flux must be low, providing an energy per ion-electron pair approaching 100 eV. Lastly, the source must be robust and capable of very long life-times (years). In our helicon experiment (VX-10) we have measured a ratio of input gas to plasma flux near 100%. The plasma flows from the helicon region (B approximately 0.1 T) into a region with a peak magnetic field of 0.8 T. The energy input per ion-electron pair has been measured at 300 plus or minus 100 eV. Recent results at Oak Ridge National Laboratory (ORNL) show an enhanced efficiency mode of operation with a high power density, over 5 kW in a 5 cm diameter tube. Our helicon is presently 9 cm in diameter and operates up to 3.5 kW of input power. An upgrade to a power level of 10 kW is underway. Much of our recent work has been with a Boswell double-saddle antenna design. We are also converting the antenna design to a helical type. With these modifications, we anticipate an improvement in the ionization efficiency. This paper presents the results from scaling the helicon in the VX-10 device from 3.5 to 10 kW. We also compare the operation with a double-saddle to a helical antenna design. Finally, we discuss modeling of these configurations using ORNL's EMIR code.

Squire, J. P.↗

Metatranscriptomic Evidence for Direct Interspecies Electron Transfer between Geobacter and Methanothrix Species in Methanogenic Rice Paddy Soils

The possibility that Methanothrix (formerly Methanosaeta ) and Geobacter species cooperate via direct interspecies electron transfer (DIET) in terrestrial methanogenic environments was investigated in rice paddy soils. Genes with high sequence similarity to the gene for the PilA pilin monomer of the electrically conductive pili (e-pili) of Geobacter sulfurreducens accounted for over half of the PilA gene sequences in metagenomic libraries and 42% of the mRNA transcripts in RNA sequencing (RNA-seq) libraries. This abundance of e-pilin genes and transcripts is significant because e-pili can serve as conduits for DIET. Most of the e-pilin genes and transcripts were affiliated with Geobacter species, but sequences most closely related to putative e-pilin genes from genera such as Desulfobacterium , Deferribacter , Geoalkalibacter , and Desulfobacula , were also detected. Approximately 17% of all metagenomic and metatranscriptomic bacterial sequences clustered with Geobacter species, and the finding that Geobacter spp. were actively transcribing growth-related genes indicated that they were metabolically active in the soils. Genes coding for e-pilin were among the most highly transcribed Geobacter genes. In addition, homologs of genes encoding OmcS, a c -type cytochrome associated with the e-pili of G. sulfurreducens and required for DIET, were also highly expressed in the soils. Methanothrix species in the soils highly expressed genes for enzymes involved in the reduction of carbon dioxide to methane. DIET is the only electron donor known to support CO 2 reduction in Methanothrix . Thus, these results are consistent with a model in which Geobacter species were providing electrons to Methanothrix species for methane production through electrical connections of e-pili. Methanothrix species are some of the most important microbial contributors to global methane production, but surprisingly little is known about their physiology and ecology. The possibility that DIET is a source of electrons for Methanothrix in methanogenic rice paddy soils is important because it demonstrates that the contribution that Methanothrix makes to methane production in terrestrial environments may extend beyond the conversion of acetate to methane. Furthermore, defined coculture studies have suggested that when Methanothrix species receive some of their energy from DIET, they grow faster than when acetate is their sole energy source. Thus, Methanothrix growth and metabolism in methanogenic soils may be faster and more robust than generally considered. The results also suggest that the reason that Geobacter species are repeatedly found to be among the most metabolically active microorganisms in methanogenic soils is that they grow syntrophically in cooperation with Methanothrix spp., and possibly other methanogens, via DIET.

59 BASIC BIOLOGICAL SCIENCES↗

Efficient Probabilistic Prediction and Uncertainty Quantification of Tropical Cyclone–Driven Storm Tides and Inundation

Abstract This study proposes and assesses a methodology to obtain high-quality probabilistic predictions and uncertainty information of near-landfall tropical cyclone–driven (TC-driven) storm tide and inundation with limited time and resources. Forecasts of TC track, intensity, and size are perturbed according to quasi-random Korobov sequences of historical forecast errors with assumed Gaussian and uniform statistical distributions. These perturbations are run in an ensemble of hydrodynamic storm tide model simulations. The resulting set of maximum water surface elevations are dimensionality reduced using Karhunen–Loève expansions and then used as a training set to develop a polynomial chaos (PC) surrogate model from which global sensitivities and probabilistic predictions can be extracted. The maximum water surface elevation is extrapolated over dry points incorporating energy head loss with distance to properly train the surrogate for predicting inundation. We find that the surrogate constructed with third-order PCs using elastic net penalized regression with leave-one-out cross validation provides the most robust fit across training and test sets. Probabilistic predictions of maximum water surface elevation and inundation area by the surrogate model at 48-h lead time for three past U.S. landfalling hurricanes (Irma in 2017, Florence in 2018, and Laura in 2020) are found to be reliable when compared to best track hindcast simulation results, even when trained with as few as 19 samples. The maximum water surface elevation is most sensitive to perpendicular track-offset errors for all three storms. Laura is also highly sensitive to storm size and has the least reliable prediction. Significance Statement The purpose of this study is to develop and evaluate a methodology that can be used to provide high-quality probabilistic predictions of hurricane-induced storm tide and inundation with limited time and resources. This is important for emergency management purposes during or after the landfall of hurricanes. Our results show that sampling forecast errors using quasi-random sequences combined with machine learning techniques that fit polynomial functions to the data are well suited to this task. The polynomial functions also have the benefit of producing exact sensitivity indices of storm tide and inundation to the forecasted hurricane properties such as path, intensity, and size, which can be used for uncertainty estimation. The code implementing the presented methodology is publicly available on GitHub.

54 ENVIRONMENTAL SCIENCES↗