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Enhancing performance assessments using the ASCEM tool-set - 15222

The Office of Soil and Groundwater Remediation within the U.S. Department of Energy's Office of Environmental Management (EM) is supporting development of the Advanced Simulation Capability for Environmental Management (ASCEM). ASCEM is an open source and modular computing framework that incorporates new advances and tools for predicting contaminant fate and transport in natural and engineered systems. ASCEM integrates modeling tools into a common work-flow that facilitates integrated approaches to modeling and site characterization, and enables robust and standardized assessments of performance and risk for EM cleanup and closure activities. The ASCEM project includes collaboration with end users engaged in performance assessments and subsurface simulation. Two working groups are engaged in performance assessment activities at the Hanford Site and Savannah River Site (SRS). The Hanford Site working group is focused on evaluating an alternative conceptual model that includes fine-scale heterogeneities. The baseline conceptual model for the performance assessment includes the large-scale stratigraphy at the site. The working group is applying the ASCEM tool-set to develop and evaluate alternative conceptual models and evaluate the effect of heterogeneities on long-term transport under rainfall-driven conditions. Because the heterogeneous models require long compute times due to increased model complexity, the simulations are implemented on a high-performance computing platform to reduce simulation times. The ASCEM Akuna work-flow enables efficient organization, simulation execution, and processing and visualization of results. Current performance assessments for waste tank closure at the SRS are limited to two-dimensional axi-symmetric representations. The SRS working group is collaborating with the site contractor to address technical review issues by resolving fine-scale tank features and simulating three-dimensional flow with Richards equation for selected closure scenarios using the ASCEM simulator, Amanzi. The Akuna tool-set is being applied to support model setup, sensitivity analysis, uncertainty quantification, and visualization. Both of the ASCEM working groups are addressing issues that cannot readily be evaluated with the existing tools. In these efforts, ASCEM is being used to provide technical underpinnings for ongoing performance assessments. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Project to Interface Climate Modeling on Global and Regional Scales with Earth Observing (EOS) Observations

This ten-year NASA IDS project began in 1990. Its initial work plan adopted the NASA provided timeline that data would become available for new Earth Observing System (EOS) platforms beginning in 1995. Over its first phase, it was based at NCAR, which had submitted the original proposal and involved activities of a substantial number of co-investigators at NCAR who engaged in research over several areas related to the observations expected to be received from the EOS platforms. Their focus was the theme of use of EOS data for improving climate models for projecting global change. From the climate system viewpoint, the IDS addressed land, clouds-hydrological cycle, radiative fluxes and especially aerosol impacts, ocean and sea-ice, and stratosphere. Other research addressed issues of data assimilation, diagnostic analyses, and data set development from current satellite systems, especially use of SAR data for climate models.

Dickinson, Robert E.↗

Reference Model 1 Scaled Geometry (RM1: Tidal Current Turbine)

Contains the Reference Model 1 (RM1) scaled scale geometry files of the Tidal Current Turbine, developed by the Reference Model Project (RMP). These scaled geometry files are saved as SolidWorks assembly, IGS, and STEP files, and require a CAD program to view. The scaled RM1 device was tested at the Saint Anthony Falls Laboratory (SAFL) at the University of Minnesota flume, details of which are described in the included journal article. The scale of the geometries included in this submission are at a 1:40 scale compared to the full scale geometry. This data was generated upon completion of the project on September 30, 2014. The Reference Model Project (RMP), sponsored by the U.S. Department of Energy (DOE), was a partnered effort to develop open-source MHK point designs as reference models (RMs) to benchmark MHK technology performance and costs, and an open-source methodology for design and analysis of MHK technologies, including models for estimating their capital costs, operational costs, and levelized costs of energy. The point designs also served as open-source test articles for university researchers and commercial technology developers. The RMP project team, led by Sandia National Laboratories (SNL), included a partnership between DOE, three national laboratories, including the National Renewable Energy Laboratory (NREL), Pacific Northwest National Laboratory (PNNL), and Oak Ridge National Laboratory (ORNL), the Applied Research Laboratory of Penn State University, and Re Vision Consulting. Reference Model 1 (RM1) is a dual variable-speed variable-pitch (VSVP) axial-flow tidal turbine device, designed for the Tacoma Narrows tidal current energy resource site in Puget Sound, Washington. RM1 comprises a monopile foundation and a crossarm assembly to mount the two rotors. The cross-arm assembly is nearly neutrally buoyant so the attached rotors can be recovered and redeployed with a minimal amount of lifting crane capacity; therefore, the design minimizes the handling requirements during deployment and recovery, which reduces overall cost in all O&M activities including access to the power conversion chain (PCC).

16 TIDAL AND WAVE POWER↗

Material Changes in Electrocatalysis: An In Situ/Operando Focus on the Dynamics of Cobalt‐Based Oxygen Reduction and Evolution Catalysts

Abstract The shift towards cheaper, non‐platinum group metal electrocatalyst materials for clean energy technologies is coupled with challenges in maintaining long‐term performance. For practical purposes, electrocatalytic stability typically focuses on catalyst electrochemical performance over time. However, a deeper understanding of catalyst material property changes during operation is needed to enable material‐specific design strategies for long‐term stabilization. In the last several decades, improvements in material characterization techniques have made it possible to probe the composition, structure, and degradation products of catalysts in situ/operando. Herein we review the current understanding of in situ/operando material stability of Co‐based electrocatalysts for the oxygen evolution (OER) and reduction reactions (ORR) in acidic and alkaline environments. We focus on in situ/operando materials characterization of three categories of Co‐based OER/ORR catalysts: oxides and (oxy)hydroxides, mixed‐metal catalysts, and non‐oxide materials. This review aims to compile and compare the results from multiple studies and techniques to provide insight into the role that the starting material, pH, and applied potential have on the active surface and stability of Co‐based materials. We conclude by highlighting directions that have been underexplored with opportunities for continued research including improving in situ/operando characterization, methods to probe long‐term material changes, and the development of operando studies on full‐scale devices. Using Co‐based materials as a case study, this review shows the vital role that in situ/operando characterization must play in the future of improving electrocatalyst stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Grid accounting service: state and future development

During the last decade, large-scale federated distributed infrastructures have been continually developed and expanded. One of the crucial components of a cyber-infrastructure is an accounting service that collects data related to resource utilization and identity of users using resources. The accounting service is important for verifying pledged resource allocation per particular groups and users, providing reports for funding agencies and resource providers, and understanding hardware provisioning requirements. It can also be used for end-to-end troubleshooting as well as billing purposes. In this work we describe Gratia, a federated accounting service jointly developed at Fermilab and Holland Computing Center at University of Nebraska-Lincoln. The Open Science Grid, Fermilab, HCC, and several other institutions have used Gratia in production for several years. The current development activities include expanding Virtual Machines provisioning information, XSEDE allocation usage accounting, and Campus Grids resource utilization. We also identify the direction of future work: improvement and expansion of Cloud accounting, persistent and elastic storage space allocation, and the incorporation of WAN and LAN network metrics.

Levshina, T.↗

A Model for Energy Buildup and Eruption Onset in Coronal Mass Ejections

Coronal mass ejections (CMEs) and eruptive flares (EFs) are the most energetic explosions in the solar system. Their underlying origin is the free energy that builds up slowly in the sheared magnetic field of a filament channel. We report the first end-to-end numerical simulation of a CME/EF, from zero-free-energy initial state through filament channel formation to violent eruption, driven solely by the magnetic-helicity condensation process. Helicity is the topological measure of linkages between magnetic flux systems, and is conserved in the corona, building up inexorably until it is ejected into interplanetary space. Numerous investigations have demonstrated that helicity injected by small-scale vortical motions, such as those observed in the photosphere, undergoes an inverse cascade from small scales to large, “condensing” at magnetic-polarity boundaries. Our new results verify that this process forms a filament channel within a compact bipolar region embedded in a background dipole field, and show for the first time that a fast CME eventually occurs via the magnetic-breakout mechanism. We further show that the trigger for explosive eruption is reconnection onset in the flare current sheet that develops above the polarity inversion line: this reconnection forms flare loops below the sheet and a CME flux rope above, and initiates high-speed outward flow of the CME. Our findings have important implications for magnetic self organization and explosive behavior in solar and other astrophysical plasmas, as well as for understanding and predicting explosive solar activity.

filaments↗

The Quantum Nature of the Neutrino

Over the last 100 years we have learned much about the neutrino, but there remain interesting questions about this weakly interacting particle. In particular, at LLNL we are developing an experiment to measure the quantum nature of the neutrino. The 2015 long range plan recom mended tonne-scale neutrinoless double beta decay experiments as the top new project priority and this experiment will target the quantum nature of the neutrino. The LLNL team is motivated and focused on developing the best technology for this experiment which is a liquid xenon time projection chamber called nEXO. Work on nEXO at LLNL started in 2015 with an LDRD and program development funds to de velop the nEXO concept, publish sensitivity predictions, explore alternatives and risks, and to build a credible project team and this effort is on going. In addition, we received research funding from DOE-SC NP and LLNL manages pre-conceptual R&D for the nEXO collaboration a portion of which is executed at LLNL. LLNL has a long history of building large projects, science projects and time projection chambers, but nEXO is in fact the first project of this scale that LLNL is prepared to lead for DOE-SC NP. We have the tools, skills, people and motivation to make nEXO a reality. The current program devel opment dollars are used to prepare the nEXO concept for down select and CD1. These internal LLNL dollars pay for a number of things including project staff to organize the nEXO collaboration for the various reviews, to develop the draft plans and structure to manage the project as well as setting up external advisory committees. The DOE-SC NP base funding is targeted at simulation and analysis of the nEXO concept in preparation for the down select and refinement of the under standing of the detector as well as scientific effort on the large xenon test stand (LXTS) that will burn down one of the largest risks to the nEXO project. Lastly, LLNL is leading the pre-conceptual R&D effort and managing the funds for the nEXO collaboration. LLNL continues to build the best scientific team for nEXO and this year that includes adding Ethan Bernard to lead the efforts on the LXTS. We will also soon add a new postoc, Samuel Hedges, in the fall to the LLNL nEXO team. The effort this year was influenced by the portfolio review, and there were a number of scientific activities led by LLNL to prepare for this review. In addition, we again took a lead role on the new sensitivity paper as well as publishing a paper based analyzing the effects of skin xenon in nEXO. LLNL leads the software and analysis for the project and we continued work in this area as well. High voltage remains a significant risk for the project and we continue to make progress on the LXTS that will mitigate this risk. Lastly we remain active in looking at how to scale the technology to larger scales, and expect to produce a paper on this topic in the near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Low-Power Ion Thruster Development Status

An effort is on-going to examine scaling relationships and design criteria for ion propulsion systems, and to address the need for a light weight, low power, high specific impulse propulsion option for small spacecraft. An element of this activity is the development of a low-power (sub-0.5 kW) ion thruster. This development effort has led to the fabrication and preliminary performance assessment of an 8 cm prototype xenon ion thruster operating over an input power envelope of 0.1-0.3 kW. Efficiencies for the thruster vary from 0.31 at 1750 seconds specific impulse at 0.1 kW, to about 0.48 at 2700 seconds specific impulse and 0.3 kW input power. Discharge losses for the thruster over this power range varied from about 320-380 W/A down to about 220-250 W/A. Ion optics performance compare favorably to that obtained with 30 cm ion optics, when scaled for the difference in beam area. The neutralizer, fabricated using 3 mm hollow cathode technology, operated at keeper currents of about 0.2-0.3 A, at a xenon flow rate of about 0.06 mg/s, over the 0.1-0.3 kW thruster input power envelope.

Patterson, Michael J.↗

NASA's Integrated Development of Solar Sail Propulsion Project

Solar sails have been studied for a variety of missions and have the potential to provide cost effective, propellantless propulsion that enables longer on-station operation, increased scientific payload mass fraction, and access to previously inaccessible orbits (e. g., non-Keplerian, high solar latitudes, etc.). Research being conducted by the In-Space Propulsion (ISP) Technologies Projects is at the forefront of NASA's efforts to mature propulsion technologies that will enable or enhance a variety of space science missions. Solar sail propulsion systems will be required to meet the challenge of monitoring and predicting space weather by the Office of Space Science's (OSS) Living with a Star (LWS) program. Near-to-mid-term mission needs include monitoring of solar activity and observations at high solar latitudes. Work currently funded by the ISP s Solar Sail Propulsion (SSP) project is based on the quantitative demonstration of scalability of present solar sail subsystem designs and concepts to future mission requirements through ground testing of hardware, computational modeling and analytical simulations. This paper will give an overview of the Solar Sail Propulsion project's major development tasks of fabricating and testing two different subscale (400 square meter sail) solar sail system architectures. It will then be shown how either of these subscale prototypes can evolve into a flight validation system and briefly discuss the mission parameter. The paper will conclude with a discussion on how a flight validation will exercise the quantitative tools needed to demonstrate the scale to the size needed for the Solar Polar Imager and L1-Diamond SEC roadmap missions.

Garbe, Gregory↗

Improvement of three-field based safety analysis code, SPACE, through verification and validation

To verify and validate the state-of-the-art safety analysis code, SPACE, features of three field governing equations were arranged and the comparative analysis with both analytic solution and experimental benchmarks were performed. With the world wide streamline on the safety analysis, SPACE uses two-fluid, three-field governing equations which aim to implement multi-dimensional and multi-scaled analysis. Through the Verification and Validation (V and V), developing code based on the three-field governing equation have not only been confirmed but also improved. V and V activities on SPACE have been conducted as to interfacial drag model in vertical turbulent flow. The verification of the interfacial drag model was based on cell size sensitivity test for confirming feasible calculation range of cell size. Furthermore, through the validation with analytic solution, the modification of the interfacial drag model in vertical turbulent annulus flow was carried out and the nominated model was incorporated. Modified interfacial drag model, Asali's correlation, yields improved result than previous interfacial drag model. The validation with experimental benchmarks had also been performed on the nearly horizontal counter current limitation. To confirm the possibility of the further application of the CCFL model in case with horizontal pipe, validation with nearly horizontal pipe experiment was carried out. V and V activities of SPACE with analytic solution and experimental benchmarks allow us to confirm/identify the tailorability for safety analysis. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Enterprise SRS: Leveraging Ongoing Operations to Advance Nuclear Fuel Cycle Programs - 12579

The international leadership in nuclear technology development and deployment long held by the United States has eroded due to the lack of clear national strategies for advanced reactor fuel cycle concepts and for nuclear materials management, as well as to the recent policy decision that halts work on the nuclear fuel repository at Yucca Mountain. Although no national consensus on strategy has yet been reached, a number of recent high-profile reviews and workshops have clearly highlighted a national need for robust research, development and deployment (RD and D) programs in key areas of nuclear technology, especially nuclear separations science and engineering. Collectively, these reviews and workshops provide a picture of the nuclear separations mission needs for three major program offices: Department of Energy Office of-Environmental Management), DOE Office of Nuclear Energy), and the National Nuclear Security Administration (NNSA). While the individual program needs differ significantly in detail and timing, they share common needs in two critical areas of RD and D: - The need for access to and use of multi-purpose engineering-scale demonstration test facilities that can support testing with radioactive material, and - The need for collaborative research enterprises that encompass government research organizations (i.e., national laboratories), commercial industry and the academic community. Such collaborative enterprises effectively integrate theory and modeling with the actual experimental work at all scales, as well as strengthen the technical foundation for research in critical areas. The arguments for engineering-scale collaborative research facilities are compelling. Processing history has shown that test programs and demonstrations conducted with actual nuclear materials are essential to program success. It is widely recognized, however, that such facilities are expensive to build and maintain; creating an imposing, if not prohibitive, financial burden on an individual sponsoring office. Given that reality, success for the current and future nuclear separations missions is dependent on a concerted effort to develop new, creative, approaches that leverage existing facilities in a manner that supports both near- and long-term needs of national programs. As a result of this situation, the Savannah River National Laboratory (SRNL) organized the 'Nuclear Separations User Facility Strategy Session' in Washington, D.C. on July 29, 2011. This workshop brought together key stakeholders from DOE and the private sector to develop a strategy for using engineering-scale nuclear materials processing facilities to advance our nation's nuclear separations research needs. In particular, the meeting focused on recommending how these engineering-scale demonstration facilities, like the Savannah River Site H-Canyon, can be connected with smaller 'bench-scale' research activities to form a seamless approach that integrates across the continuum of RD and D of advanced separations technologies. Coming out of this workshop, a new vision has been developed for a collaborative research facility model that centers on H-Canyon. Unique to this approach is the fact that H-Canyon will continue to accomplish DOE's critical nuclear material processing missions, while simultaneously serving as an RD and D resource for the scientific and technical portions of the nuclear separations community. This paper describes the planned operations for H-Canyon in FY2012 and beyond and discusses how these operations fit within the context of a collaborative research facility model and support the ongoing fuel cycle research and development programs of the DOE. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Atmospheric carbonyl sulfide sources from anthropogenic activity: Implications for carbon cycle constraints

Carbonyl sulfide (COS) has recently emerged as an atmospheric tracer of gross primary production. All modeling studies of COS air-monitoring data rely on a climatological anthropogenic inventory that does not reflect present conditions or support interpretation of ice core and firn trends. Here we develop a global anthropogenic inventory for the years 1850 to 2013 based on new emission measurements and material-specific data. By applying methods from a recent regional inventory to global data, we find that the anthropogenic source is similar in magnitude to the plant sink, confounding carbon cycle applications. However, a material-specific approach results in a current anthropogenic source that is only one-third of plant uptake and is concentrated in Asia, supporting carbon cycle applications of global air-monitoring data. Furthermore, the source alone cannot explain the century-scale mixing ratio growth, which suggests that ice and firn data may provide the first global history of gross primary production.

Campbell, Elliott↗

Coupled Aerodynamic and Hydrodynamic Hybrid Simulation of Floating Offshore Wind Turbines

The development and innovation of floating offshore wind energy in the U.S. requires detailed high-fidelity observations and measurements of turbine and platform loading due to wind, waves, and currents. However, full-scale and quasi-full-scale experiments require significant financial and temporal investments for construction, experimental testing, and long-term field campaigns. To support the commercial advancement of the offshore wind energy industry, specialized wind tunnel and wave basin experimental facilities are critical to be able to test FOWT designs at small scale under controlled conditions prior to full-scale deployment. Oregon State University (OSU) is internationally known as a leader in water and energy research, development, and testing. The O.H. Hinsdale Wave Research Laboratory (HWRL) and the Wallace Energy Systems and Renewables Facility (WESRF) at OSU have extensive experience building, modeling, monitoring, controlling, and actuating scaled systems. Experiments on wave-structure interaction have been performed at the HWRL since its establishment in 1972. Studies have included the interaction of waves with coastal structures (breakwaters, seawalls, buildings, cylinders, bridges, fixed foundations of offshore wind turbines, etc.) and with floating structures (e.g., wave energy converters, maneuvering of vessels, etc.). Hinsdale is actively used by marine energy technology developers, both for private testing and OSU-collaborative research projects. However, despite the availability of several large-scale facilities for hydrodynamic testing (at OSU and elsewhere in the U.S.), existing experimental laboratories are generally limited in their ability to accurately generate combined wind and wave conditions. The simulation of both wind and waves in experimental testing is complicated due to a number of constraints, including: [i] incompatible similitude laws governing the wind and waves for scaled experiments, [ii] producing accurate wind over a large enough control volume via fans, and [iii] generating wind that reasonably represents the atmospheric boundary layer in existing wave basins/flumes. Hence, physical test data providing insight into the simultaneous wave- and wind-structure response of floating offshore wind components can be difficult to generate. Given the aforementioned challenges in classic hydrodynamic experiments, the motivation of this project is to establish a real-time hybrid simulation (RTHS) approach that can apply aero- and hydro-dynamic loading by augmenting wave-only experimental facilities with virtual aerodynamic forces through numerical models representing the remaining dynamic forces. RTHS is a physical-numerical approach that partitions a prototype system into physical and numerical sub-assemblies that interact with each other through actuators and sensors in real time. In coupling physical and numerical models, the hybrid simulation approach applied herein is ideal for problems with: (1) structures subjected to different scaling laws, such as floating offshore wind turbines subjected to combined aero/hydro-dynamic loading, (2) structures that are too large or complex to be tested entirely in a laboratory setting, such as deep-water mooring applications, and (3) component testing, where the behavior of a portion of the assembly is uncertain but still interacts with other portions of the structure, such as testing the fatigue life of turbine blades. Few U.S. experimental facilities are able to test simultaneous aero- and hydro-dynamic loading and none can accurately produce aero/hydro-dynamic response on scaled FOWT models due to conflicting similitude laws between the wind (commonly Reynolds) and the waves (commonly Froude). To aid in accelerating the development of the U.S. floating offshore industry, there is a significant need to develop a flexible, modular framework that can expand the capacities of existing wave-only laboratories. The project goal is to demonstrate a hydrodynamic real-time hybrid simulation (hydro-RTHS) framework that couples numerical wind and physical waves acting on a FOWT, thus representing simultaneous aero/hydro-dynamic loading. The FOWT is partitioned into a full-scale numerical sub-assembly associated with the aerodynamics and a model-scale physical sub-assembly associated with the hydrodynamics. The numerical-physical partition associated with hydro-RTHS mitigates scaling constraints by supplying different scaling laws to the physical and numerical sub-assemblies. Herein, length, force, and time are scaled and exchanged between the sub-assemblies using Froude scaling to represent the open-channel flow in the physical sub-assembly. Other similitude laws could also be utilized depending on the problem definition. It is envisioned that the ability to model FOWTs under waves and wind, with mitigation of similitude distortions, would result in reduced development costs (currently, FOWT concept development is performed with full-size pro- totypes at enormous expense and risk) and increase the reliability of the FOWT industry (since extreme wave and wind conditions and contingency events can be tested safely in a controlled environment).

16 TIDAL AND WAVE POWER↗

Identifying Catalytic Active Sites of Trimolybdenum Phosphide (Mo 3 P) for Electrochemical Hydrogen Evolution

Solid-state electrocatalysis plays a crucial role in the development of renewable energy to reshape current and future energy needs. However, finding an inexpensive and highly active catalyst to replace precious metals remains a big challenge for this technology. Here, tri-molybdenum phosphide (Mo 3 P) is found as a promising nonprecious metal and earth-abundant candidate with outstanding catalytic properties that can be used for electrocatalytic processes. The catalytic performance of Mo3P nanoparticles is tested in the hydrogen evolution reaction (HER). The results indicate an onset potential of as low as 21 mV, H 2 formation rate, and exchange current density of 214.7 µmol s -1 g -1 cat (at only 100 mV overpotential) and 279.07 µA cm -2 , respectively, which are among the closest values yet observed to platinum. Combined atomic-scale characterizations and computational studies confirm that high density of molybdenum (Mo) active sites at the surface with superior intrinsic electronic properties are mainly responsible for the remarkable HER performance. The density functional theory calculation results also confirm that the exceptional performance of Mo 3 P is due to neutral Gibbs free energy (ΔG H* ) of the hydrogen (H) adsorption at above 1/2 monolayer (ML) coverage of the (110) surface, exceeding the performance of existing non-noble metal catalysts for HER.

Active sites↗

Potential Chemical Impacts of CO2 Leakage on Underground Source of Drinking Water Assessed by Quantitative Risk Analysis

Many geologic carbon storage site options include not only excellent storage reservoirs bounded by effective seal layers, but also Underground Sources of Drinking Water (USDWs). An effective risk assessment and mitigation plan provides maximum protection for USDWs, to respect not only current policy but also to accommodate likely future USDW-specific regulatory protections. The goal of this study is to quantify possible risks to USDWs, specifically risks associated with chemical impacts on USDWs. Reactive transport models involve tremendous computational expense. Therefore, a secondary purpose of this study is to develop, calibrate and test reduced order models specifically for assessing risks of USDW chemical impacts by CO2 leakage from a storage reservoir. In order to achieve these goals, a geochemical model was developed to interpret changes in water chemistry following CO2 intrusion. A response surface methodology (RSM) based on these geochemical simulations was used to quantify associated risks. The case study example for this analysis is the Ogallala aquifer overlying the Farnsworth unit (FWU), an active commercial-scale CO2-enhanced oil recovery field. Specific objectives of this study include: (1) to understand how CO2 leakage is likely to influence geochemical processes in aquifer sediments; (2) to quantify potential risks to the Ogallala groundwater aquifer due to CO2 leakage from the FWU oil reservoir; and (3) to identify water chemistry factors for early detection criteria. Results indicate that the leakage rate would most likely range between 10-14 – 10-10 kg/(m2·year) for typical and likely leakage pathway permeability ranges. Within this range of CO2 leakage rate, groundwater quality is not likely to be significantly impacted. The worst-case scenario yields trace metal concentrations approximately twice as much as the initial value, but these predicted concentrations are still less than one-fifth of regulation-stipulated maximum contamination levels and do not exceed the no-impact thresholds. Finally, the results of this analysis suggest that pH may be an effective geochemical indicator of CO2 leakage.

CO2 leakage, USDWs, Groundwater quality, Risk anal↗

Reduced‐Order Probabilistic Emulation of Physics‐Based Ring Current Models: Application to RAM‐SCB Particle Flux

Abstract In this work, we address the computational challenge of large‐scale physics‐based simulation models for the ring current. Reduced computational cost allows for significantly faster than real‐time forecasting, enhancing our ability to predict and respond to dynamic changes in the ring current, valuable for space weather monitoring and mitigation efforts. Additionally, it can also be used for a comprehensive investigation of the system. Thus, we aim to create an emulator for the Ring current‐Atmosphere interactions Model with Self‐Consistent magnetic field (RAM‐SCB) particle flux that not only improves efficiency but also facilitates forecasting with reliable estimates of prediction uncertainties. The probabilistic emulator is built upon the methodology developed by Licata and Mehta (2023), https://doi.org/10.1029/2022sw003345 . A novel discrete sampling is used to identify 30 simulation periods over 20 years of solar and geomagnetic activity. Focusing on a subset of particle flux, we use Principal Component Analysis for dimensionality reduction and Long Short‐Term Memory (LSTM) neural networks to perform dynamic modeling. Hyperparameter space was explored extensively resulting in about 5% median symmetric accuracy across all data sets for one‐step dynamic prediction. Using a hierarchical ensemble of LSTMs, we have developed a reduced‐order probabilistic emulator (ROPE) tailored for time‐series forecasting of particle flux in the ring current. This ROPE offers accurate predictions of omnidirectional flux at a single energy with no pitch angle information, providing robust predictions on the test set with an error score below 11% and calibration scores under 8% with bias under 2% providing a significant speed up as compared to the full RAM‐SCB run.

79 ASTRONOMY AND ASTROPHYSICS↗

SCALE Code System 6.2.1

The SCALE Code System is a widely-used modeling and simulation suite for nuclear safety analysis and design that is developed, maintained, tested, and managed by the Reactor and Nuclear Systems Division (RNSD) of Oak Ridge National Laboratory (ORNL). SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor and lattice physics, radiation shielding, spent fuel and radioactive source term characterization, and sensitivity and uncertainty analysis. Since 1980, regulators, licensees, and research institutions around the world have used SCALE for safety analysis and design. SCALE provides an integrated framework with dozens of computational modules including three deterministic and three Monte Carlo radiation transport solvers that are selected based on the desired solution strategy. SCALE includes current nuclear data libraries and problem-dependent processing tools for continuous-energy (CE) and multigroup (MG) neutronics and coupled neutron-gamma calculations, as well as activation, depletion, and decay calculations. SCALE includes unique capabilities for automated variance reduction for shielding calculations, as well as sensitivity and uncertainty analysis. SCALE’s graphical user interfaces assist with accurate system modeling, visualization of nuclear data, and convenient access to desired results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SCALE Code System

The SCALE Code System is a widely-used modeling and simulation suite for nuclear safety analysis and design that is developed, maintained, tested, and managed by the Reactor and Nuclear Systems Division (RNSD) of Oak Ridge National Laboratory (ORNL). SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor and lattice physics, radiation shielding, spent fuel and radioactive source term characterization, and sensitivity and uncertainty analysis. Since 1980, regulators, licensees, and research institutions around the world have used SCALE for safety analysis and design. SCALE provides an integrated framework with dozens of computational modules including three deterministic and three Monte Carlo radiation transport solvers that are selected based on the desired solution strategy. SCALE includes current nuclear data libraries and problem-dependent processing tools for continuous-energy (CE) and multigroup (MG) neutronics and coupled neutron-gamma calculations, as well as activation, depletion, and decay calculations. SCALE includes unique capabilities for automated variance reduction for shielding calculations, as well as sensitivity and uncertainty analysis. SCALE’s graphical user interfaces assist with accurate system modeling, visualization of nuclear data, and convenient access to desired results.SCALE 6.2 provides many new capabilities and significant improvements of existing features.New capabilities include:• ENDF/B-VII.1 nuclear data libraries CE and MG with enhanced group structures,• Neutron covariance data based on ENDF/B-VII.1 and supplemented with ORNL data,• Covariance data for fission product yields and decay constants,• Stochastic uncertainty and correlation quantification for any SCALE sequence with Sampler,• Parallel calculations with KENO,• Problem-dependent temperature corrections for CE calculations,• CE shielding and criticality accident alarm system analysis with MAVRIC,• CE depletion with TRITON (T5-DEPL/T6-DEPL),• CE sensitivity/uncertainty analysis with TSUNAMI-3D,• Simplified and efficient LWR lattice physics with Polaris,• Large scale detailed spent fuel characterization with ORIGAMI and ORIGAMI Automator,• Advanced fission source convergence acceleration capabilities with Sourcerer,• Nuclear data library generation with AMPX, and• Integrated user interface with Fulcrum.Enhanced capabilities include:• Accurate and efficient CE Monte Carlo methods for eigenvalue and fixed source calculations,• Improved MG resonance self-shielding methodologies and data,• Resonance self-shielding with modernized and efficient XSProc integrated into most sequences,• Accelerated calculations with TRITON/NEWT (generally 4x faster than SCALE 6.1),• Spent fuel characterization with 1470 new reactor-specific libraries for ORIGEN,• Modernization of ORIGEN (Chebyshev Rational Approximation Method [CRAM] solver, API for high-performance depletion, new keyword input format)• Extension of the maximum mixture number to values well beyond the previous limit of 2147 to ~2 billion,• Nuclear data formats enabling the use of more than 999 energy groups,• Updated standard composition library to provide more accurate use of natural abundances, andvi• Numerous other enhancements for improved usability and stability.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗