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DOE OSTI2015

Utilization of GIS technology to support development of flow and contaminant fate and transport models at US DOE sites - 15457

U.S. Department of Energy (DOE) sites have accumulated years of data and millions of spatial and temporal records related to the hydrological cycle, contaminant transport, and parameters of remediation technologies. In addition, numerical models which use field monitoring data to help understand flow and transport produce gigabytes of computed spatial and temporal data for each computation node. There is a need therefore for an advanced spatial data structure that can be used to address the management, processing, and analysis of spatial and temporal numerical modeling data derived from multiple sources. This can be accomplished using a geo-database. The development of an ArcSDE geo-database facilitates the centralized storage, backup, accessibility, organization, and management of model configuration and computed simulation data, putting it into a structured, coherent, and logical computer-supported system. GIS data processing and automation would enable faster and hence more complex analyses of field test data. The Applied Research Center (ARC) at Florida International University (FIU) has provided analysis of flow and transport for several watersheds at DOE's Oak Ridge Reservation (ORR), including East Fork Poplar Creek (EFPC), Upper EFPC in the Y-12 National Security Complex area (Y-12 NSC) and White Oak Creek (WOC). Integrated surface and subsurface flow, fate and transport models were developed to provide analysis of contaminant patterns within each watershed. In addition, digital monitoring data available from the Oak Ridge Environmental Information System (OREIS) related to mercury (Hg) contamination and remediation within these watersheds was used for calibration and verification of the model. Experimental studies were also carried out which provided kinetic and equilibrium data about important parameters related to Hg transport, speciation and methylation/demethylation kinetics within the watershed. Geographic Information Systems (GIS) technology was employed to support the modeling work through storage and geo-processing of spatial and temporal data required by the models and to produce hydrogeological maps for visualization. An ArcGIS geo-database was developed for centralized storage and management of experimental and computed model data and its capabilities were extended over the years using tools such as ModelBuilder combined with Python scripting to automate repetitive tasks, perform statistical analyses and generate maps and reports. The hydrologic geo-database model developed possesses a structure that enables linkage with scalable hydrologic modeling tools/applications to model hydrologic systems, and in this case, enables the testing of the potential impacts of various remediation scenarios on the ORR watersheds. The ArcSDE geo-database can also be used to automate and simplify the process of calling stored GIS and time series data. This geo-database can serve as a tool for contaminant flow and transport analyses which require large amounts of high-quality spatial and temporal data in order to ensure reliability and validity of modeling results. The existing geo-database structure developed for the hydrological modeling at ORR was designed to be replicable for application at other DOE sites. An investigation of downloadable free/open source GIS software along with required security protocols to facilitate online querying of the database was also conducted to determine methods by which project-derived data can be more easily shared with other project stakeholders such as DOE personnel and site contractors. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2023

Control and Scaling Approach for the Emulation of Dynamic Subscale Torque Loads

Research and development of electrified aircraft propulsion powertrains are relying on the use of electromechanical systems to emulate turbomachinery/rotor loads. Replacing a physical turbomachinery/rotor with a model driving a subscale electromechanical system capable of emulating subscale torque loads and responses is a lower risk, lower cost alternative to using the full-scale turbomachinery/rotor for initial control system verification. This paper outlines a novel control and scaling approach for emulating dynamic subscale torque loads using electric machine (EM) hardware for electrified aircraft propulsion research and development purposes. The approach, known as the Sliding Mode Impedance Controller with Scaling (SMICS), drives a mechanically coupled, two-EM system to behave like a subscale hardware representation of a hybrid-electric turbomachinery shaft. One EM reflects the inertial dynamics and torque load of the subscale turbomachinery under steady-state and transient operation while the second EM represents a motor/generator connected to the shaft, which is intended to hybridize the turbomachinery. This closed loop control and scaling algorithm applies impedance and sliding mode control schemes, along with parameter scaling, to match subscale, desired dynamics in real-time and to allow this system to be driven by a full-scale hybrid-electric turbomachinery model and control. The paper elaborates on the concept of the closed loop control and scaling approach and explains the significance of using impedance and sliding mode control. It shows a derivation of the closed loop control and scaling algorithm, its implementation, and presents a comparison of theoretical and actual simulation results acquired during hardware-in-the-loop testing of a partial turboelectric propulsion concept aircraft at the NASA Electric Aircraft Testbed (NEAT).The results show that the intended dynamic responses of the hardware and the aircraft model are achieved in both the time and frequency domain. Full scale propulsion control systems can be tested using this hardware and software approach.

Emulation↗

DOE OSTI2015

Static analysis techniques for semiautomatic synthesis of message passing software skeletons

The design of high-performance computing architectures demands performance analysis of large-scale parallel applications to derive various parameters concerning hardware design and software development. The process of performance analysis and benchmarking an application can be done in several ways with varying degrees of fidelity. One of the most cost-effective ways is to do a coarse-grained study of large-scale parallel applications through the use of program skeletons. The concept of a “program skeleton” that we discuss in this article is an abstracted program that is derived from a larger program where source code that is determined to be irrelevant is removed for the purposes of the skeleton. In this work, we develop a semiautomatic approach for extracting program skeletons based on compiler program analysis. Finally, we demonstrate correctness of our skeleton extraction process by comparing details from communication traces, as well as show the performance speedup of using skeletons by running simulations in the SST/macro simulator.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Convolution Correction Factor Adjustments on Static PRA Models for Event Assessment

Current probabilistic risk assessment (PRA) models will contain cut sets that have time-constrained basic events such as switched components, recovery of failed components, and failures in time. For these cut sets that have multiple time-constrained events that interact (e.g., offsite power recover at the same time as multiple diesel generators fail to run), there is the possibility that the minimal cut set quantified result is too large. Since current PRA models typically assume that the accident scenario starts at “time zero,” the fails-to-run basic events use this starting time as the basis for their respective reliability models. Over time, the standard practice was to recognize this issue and accept it as part of the conservatism built into the event tree/fault tree PRA models. However, now that these same PRA models are being used in a regulatory forum, this conservatism needs to be addressed. Further, this issue exists not only for the baseline PRA results, but for deficiencies that have been observed or those that have the potential of occurrence, whether the deficiency is complete failure or just a degraded condition. We have found that this conservatism becomes very important when evaluating scenarios such as station blackout sequences and other loss of offsite power sequences. This paper will address the theory and implemented process used by the Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) PRA software. Starting with SAPHIRE version 8, the process that was developed is to calculate a “convolution correction factor” based on three distinct calculations. The first calculation is the cut set based frequency calculated via the standard event tree/fault tree PRA model (assuming all run failures start at time equal to zero). The second calculation is to perform the exact time-constrained calculation by integrating the component failure models over the time period of interest (e.g., time to recover, a mission time). For example, this exact calculation for the case of the diesel generators is to convolve their failure models with the offsite power recovery model to obtain the exact frequency. The third calculation is to produce the convolution correction factor by dividing the exact frequency calculation by the standard cut set frequency. This convolution correction factor is then applied to the PRA cut sets in order to remove the time-constrained conservatism. The process used to obtain the convolution correction factor for the baseline PRA is important; however, in this paper we also describe what happens when there is degradation of a component or a potential deficiency. These issues become very important in order to ensure that the convolution correction factor is re-calculated correctly. If the correction factor does not get re-calculated and the same baseline convolution correction factor is used, the final analysis result could be over conservative or under conservative. This paper will discuss how these issues are addressed and provide examples on how SAPHIRE automatically makes the necessary adjustments. MathCad verification results can be computed using the provided equations and input data.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2015

SU-E-T-498: Initial Characterization of the New EBT XD Gafchromic Film

Purpose To assess the dosimetric accuracy of the new EBT XD (eXtended Dose) Gafchromic film and to compare the lateral scan effect between EBT XD and EBT3 film. Methods: All films were exposed in solid water using a 6 MV beam and were analyzed with FilmQA Pro software and an Epson 10000 XL scanner. Calibration was performed using films exposed to 8 known doses from 0–3000 cGy. To assess dosimetric accuracy, a 15×18 cm{sup 2} 60° EDW delivered a dose range of 200–2900 cGy to 4 separate EBT XD films. Comparison to treatment planning system (TPS) predictions was made using a gamma analysis with 2%/2mm passing criteria. To assess the lateral scan effect, 21 × 21 cm{sup 2} open fields delivered doses of 1000, 2000, and 3000 cGy isocentrically to both EBT3 and EBT XD films at 10 cm depth. Films were centered and scanned such that the widest parts of the exposed film extended lateral to the center of the scanner bed in order to maximize the lateral scan effect. Ratios of measured to TPS predicted doses for EBT3 and EBT XD film were calculated at 5 cm and 8 cm lateral from the center of the scanner bed to quantitatively assess the lateral scan effect. Results The average gamma passing rate for the EDW was 98.9% (range 98.7 – 99.1%). EBT XD film exhibited minimal lateral scan effect (<1%) up to 30 Gy. In contrast, EBT3 showed an under-response of 13% and 25% at lateral positions of 5 cm and 8 cm respectively for the 30 Gy exposure. Conclusion EBT XD can accurately measure dose over a wide dynamic range. The non-polarizing structure of its active ingredient essentially eliminates the lateral scan effect up to at least 30 Gy. EBT XD film is therefore well suited for SRS/SBRT verification measurements.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2020

DEVELOPMENT AND APPLICATION OF BENCHMARK EXAMPLES FOR MIXED-MODE I/II FATIGUE GROWTH PREDICTIONS

The development of benchmark examples for assessing growth prediction capabilities is presented and demonstrated for a commercial code. The examples are based on finite element models of Mixed-Mode Bending (MMB) specimens for three different mode ratios. The examples are independent of the analysis software used and allow the assessment of the automated delamination propagation, onset and growth prediction capabilities in commercial finite element codes based on the virtual crack closure technique (VCCT). First, based on existing results for delamination propagation under static loading, new benchmark examples for delamination growth under fatigue loading were created. Second, starting from an initially straight front, the delamination was allowed to grow under fatigue loading. The number of cycles to delamination onset and the number of cycles during delamination growth for each growth increment were obtained from the automated analysis and compared to the benchmark examples. Good agreement between the results obtained from the growth analysis and the benchmark results could be achieved by selecting the appropriate input parameters. The benchmarking procedure proved valuable by highlighting the issues associated with choosing the input parameters of the particular implementation. Overall the results from automatic propagation are encouraging, however, selecting the appropriate input parameters was not straightforward and often required an iterative procedure.

Composites↗

DOE OSTI2022

[Presentation Slides] Code-to-Code Benchmark Study for Thermal Stress Modeling and Preliminary Analysis of the High-temperature Single Heat-Pipe Experiment

In the heat-pipe-cooled microreactor, heat pipes remove heat from the reactor core as a passive heat-transfer device, so the fluid circulation is not required for cooling, which can substantially simplify the overall reactor design. However, given the extremely high temperatures in the core region and potentially large temperature gradients across the structure materials, thermal stresses need to be well-analyzed to ensure structural integrity during normal operations and accident scenarios. This presentation slides discuss finite element method-based thermal-stress analysis for the high-temperature single heat-pipe test article in the Single Primary Heat Extraction and Removal Emulator (SPHERE) facility at Idaho National Laboratory (INL), using two commercial software packages, Abaqus and Star-CCM+. A code-to-code benchmark study was performed to crosscheck the model setup and capability of each code and to gain preliminary insights into the potential thermal stress concerns from the current experimental setup. It is observed the significant thermal stresses happen at the inner surface of the heat pipe hole surrounded by electric heaters where the largest temperature gradients appear. The temperature fields have good agreements between Abaqus and Star-CCM+, while the induced thermal stresses show modest deviations probably due to differences of meshing engines used in these two codes. It is found that the local maximum thermal stresses may reach close to the ultimate tensile strength and yield strength of structural material depending on the heater power. Ultimately, the coupled thermal-structural analysis will help guide the current experimental plan and ensure the facility safety for future experimental study.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2014

Development and Testing of Functionally Operative and Visually Appealing Remote Firing Room Displays and Applications

This internship provided an opportunity for an intern to work with NASA's Ground Support Equipment (GSE) for the Spaceport Command and Control System (SCCS) at Kennedy Space Center as a remote display developer, under NASA technical mentor Kurt Leucht. The main focus was on creating remote displays and applications for the hypergolic and high pressure helium subsystem team to help control the filling of the respective tanks. As a remote display and application developer for the GSE hypergolic and high pressure helium subsystem team the intern was responsible for creating and testing graphical remote displays and applications to be used in the Launch Control Center (LCC) on the Firing Room's computers. To become more familiar with the subsystem, the individual attended multiple project meetings and acquired their specific requirements regarding what needed to be included in the software. After receiving the requirements for the displays, the next step was to create displays that had both visual appeal and logical order using the Display Editor, on the Virtual Machine (VM). In doing so, all Compact Unique Identifiers (CUI), which are associated with specific components within the subsystem, were need to be included in each respective display for the system to run properly. Then, once the display was created it was to be tested to ensure that the display runs as intended by using the Test Driver, also found on the VM. This Test Driver is a specific application that checks to make sure all the CUIs in the display are running properly and returning the correct form of information. After creating and locally testing the display it needed to go through further testing and evaluation before deemed suitable for actual use. For the remote applications the intern was responsible for creating a project that focused on channelizing each component included in each display. The core of the application code was created by setting up spreadsheets and having an auto test generator, generate the complete code structure. This application code was then loaded and ran on a testing environment set to ensure the code runs as anticipated. By the end of the semester-long experience at NASA's Kennedy Space Center, the individual should have gained great knowledge and experience in various areas of both display and application development and testing. They were able to demonstrate this new knowledge obtained by creating multiple successful remote displays that will one day be used by the hypergolic and high pressure helium subsystem team in the LCC's firing rooms to service the new Orion spacecraft. The completed display channelization application will be used to receive verification from NASA quality engineers.

Display Devices↗

DOE OSTI2015

Cantera and Cantera Electrolyte Thermodynamics Objects

Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It is a multi-organizational effort to create and formulate high quality 0D and 1D constitutive modeling tools for reactive transport codes.Institutions involved with the effort include Sandia, MIT, Colorado School of Mines, U. Texas, NASA, and Oak Ridge National Labs. Specific to Sandia's contributions, the Cantera Electrolyte Thermo Objects (CETO) packages is comprised of add-on routines for Cantera that handle electrolyte thermochemistry and reactions within the overall Cantera package. Cantera is a C++ Cal Tech code that handles gas phase species transport, reaction, and thermodynamics. With this addition, Cantera can be extended to handle problems involving liquid phase reactions and transport in electrolyte systems, and phase equilibrium problemsinvolving concentrated electrolytes and gas/solid phases. A full treatment of molten salt thermodynamics and transport has also been implemented in CETO. The routines themselves consist of .cpp and .h files containing C++ objects that are derived from parent Cantera objects representing thermodynamic functions. They are linked unto the main Cantera libraries when requested by the user. As an addendum to the main thermodynamics objects, several utility applications are provided. The first is multiphase Gibbs free energy minimizer based on the vcs algorithm, called vcs_cantera. This code allows for the calculation of thermodynamic equilibrium in multiple phases at constant temperature and pressure. Note, a similar code capability exists already in Cantera. This version follows the same algorithm, but gas a different code-base starting point, and is used as a research tool for algorithm development. The second program, cttables, prints out tables of thermodynamic and kinetic information for thermodynamic and kinetic objects within Cantera. This program serves as a "Get the numbers out" utility for Cantera, and as such it is very useful as a verification tool. These add-on utilities are encapsulated into a directory structure named cantera_apps, whose installation uses autoconf and also utilizes Cantera's application environment (i.e., they utilize Cantera as a library).

John Hewson, HarryMoffat↗

NASA NTRS2019

Scenario Complexity for Unmanned Aircraft System Traffic

This work introduces an approach to estimate the complexity of a low-altitude air traffic scenario involving multiple UASs using mathematical programming. Given a set of multi-point UAS flight trajectories, vehicle dynamics, and a conflict resolution algorithm, an abstract model is developed such that it can be solved quickly using a mathematical programming optimization software without running high-fidelity simulations that can be computationally expensive and may not suit real-time apA quick and accurate assessment of complexity for a given traffic scenario can help plan and schedule flights to alleviate traffic bottleneck and mitigate operation risks, especially for unmanned aerial system traffic management where high traffic density or complexity is expected. This work introduces a traffic scenario complexity metric that was constructed based on the number of potential conflicts weighted by the conflict resolution cost associated. The cost associated with a conflict is calculated based on the corresponding conflict resolution maneuvers. To obtain the conflict resolution maneuvers, a MILP-based optimization was formulated with the vehicle model and conflict management parameters incorporated. To evaluate the complexity metrics, an approach of using measurements from high-fidelity simulations was proposed. The scenario complexity measurements for 920 random-generated scenarios were obtained through high-fidelity simulations and treated as the ground truth. Two statistics methods: Pearson and Alternative Conditional Expectations were applied for analysis. The results showed that the number of flights has low correlation with the scenario complexity according to the correlation coefficients calculated by both methods. The Alternative Conditional Expectations method shows that the proposed scenario complexity metric has better correlation with the ground truth than the number of potential conflicts.plications. In the abstract model, each vehicle is represented by a time-varied vector associated with position, speed, and heading information. The total extra distance that aircraft need to divert from their original routes to avoid collisions is computed and used to setup a quadratic programming formula. The metrics including the number of conflicts and extra distances travelled by all vehicles are then utilized to estimate the complexity of a given UAS flight scenario. Results and verification against high-fidelity simulations will be provided in the final draft.

traffic complexity↗

DOE OSTI2015

Cantera and Cantera Electrolyte Thermodynamics Objects

John Hewson, Harry Moffat↗

DOE OSTI2014

Comparison of 3D dose distributions for HDR {sup 192}Ir brachytherapy sources with normoxic polymer gel dosimetry and treatment planning system

Radiation fluence changes caused by the dosimeter itself and poor spatial resolution may lead to lack of 3-dimensional (3D) information depending on the features of the dosimeter and quality assurance of dose distributions for high–dose rate (HDR) iridium-192 ({sup 192}Ir) brachytherapy sources is challenging and experimental dosimetry methods used for brachytherapy sources are limited. In this study, we investigated 3D dose distributions of {sup 192}Ir brachytherapy sources for irradiation with single and multiple dwell positions using a normoxic gel dosimeter and compared them with treatment planning system (TPS) calculations. For dose calibration purposes, 100-mL gel-containing vials were irradiated at predefined doses and then scanned in an magnetic resonance (MR) imaging unit. Gel phantoms prepared in 2 spherical glasses were irradiated with {sup 192}Ir for the calculated dwell positions, and MR scans of the phantoms were obtained. The images were analyzed with MATLAB software. Dose distributions and profiles derived with 1-mm resolution were compared with TPS calculations. Linearity was observed between the delivered dose and the reciprocal of the T2 relaxation time constant of the gel. The x-, y-, and z-axes were defined as the sagittal, coronal, and axial planes, respectively, the sagittal and axial planes were defined parallel to the long axis of the source while the coronal plane was defined horizontally to the long axis of the source. The differences between measured and calculated profile widths of 3-cm source length and point source for 70%, 50%, and 30% isodose lines were evaluated at 3 dose levels using 18 profiles of comparison. The calculations for 3-cm source length revealed a difference of > 3 mm in 1 coordinate at 50% profile width on the sagittal plane and 3 coordinates at 70% profile width and 2 coordinates at 50% and 30% profile widths on the axial plane. Calculations on the coronal plane for 3-cm source length showed > 3-mm difference in 1 coordinate at 50% and 70% and 2 coordinates at 30% profile widths. The point source measurements and calculations for 50% profile widths revealed a difference > 3 mm in 1 coordinate on the sagittal plane and 2 coordinates on the axial plane. The doses of 3 coordinates on the sagittal plane and 4 coordinates on the axial plane could not be evaluated in 30% profile width because of low doses. There was good agreement between the gel dosimetry and TPS results. Gel dosimetry provides dose distributions in all 3 planes at the same time, which enables us to define the dose distributions in any plane with high resolution. It can be used to obtain 3D dose distributions for HDR {sup 192}Ir brachytherapy sources and 3D dose verification of TPS.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2018

Electronics Upgrades to the Green is Clean Phoswich Detector Systems and Programmatic Implementation at LANL - Phase II Completion - 18403

Los Alamos National Laboratory (LANL) radiological facilities produce low-density room trash that, in many cases, is not contaminated with radioactivity. It has been estimated that 50 to 90% of low-density room trash is free of radioactive contamination and eligible for inclusion in LANL's Green is Clean (GIC) program. The GIC program is a verification program for non-regulated waste from radiation controlled areas that has been actively segregated as nonradioactive through the use of the waste generator's acceptable knowledge. The GIC program has employed two large area Phoswich gamma ray detector systems (HERCULES and ZEUS) to verify that GIC candidate low-density waste contains no radioactivity above background. The large area (127 cm{sup 2}) Phoswich detectors consist of a thin NaI front crystal (3 mm thick) that is optically coupled to a thick CsI back crystal (50 mm thick). The scintillation properties of the two crystals are different enough to allow the system's electronic components to identify the origin of any pulse. The original systems utilize Nuclear Instrumentation Module (NIM) electronics to process the detector signals. The electronics currently in use by the systems are out of date and some components are no longer manufactured. In 2015, phase I upgrades to the GIC detector systems were completed. Phase I objectives included identifying more modern commercially available electronics that could replace the NIM electronics. A pulse shape discriminator (PSD) module, the Digital Gamma Finder (DGF) Pixie-4 made by XIA LLC, that fits in a compact National Instruments{sup TM} PXI chassis was identified to replace the majority of the original NIM bin electronics - a single Pixie-4 module replaces four NIM amplifiers and four NIM pulse shape analyzers (PSAs). Another phase I objective was to show that that new PSD could separate out the NaI and CsI detector signals in a manner equivalent to or better than the NIM electronics. Proof of concept was achieved in 2015 when a prototype upgrade system on ZEUS was built and tested and gating parameter settings were determined that successfully separated the NaI and CsI signals. Phase II required establishing a LabVIEW software interface with Pixie-4 electronics in lieu of the manufacturer provided Pixie-4 software called the Pixie Viewer. In addition, phase II included 1) final optimization of the gating parameters on the prototype Pixie-4 ZEUS system, 2) finalizing Requirements, Design and Test Plan documents, 3) LabVIEW software interface quality assurance (QA) testing, 4) setting up the HERCULES system with the Pixie-4 upgrade electronics, 5) check source and background calibration of both systems, 6) absolute efficiency determination on both systems and 7) procedure revisions and implementation of both systems into routine operations. In 2017 phase II was completed including the preparation of detailed Requirements, Design and Test Plan documents. The LabVIEW interface software that communicates and controls the Pixie-4 has been completed, merged with the preexisting LabVIEW operations software and fully tested. Gating parameter optimization, configuration of HERCULES with the Pixie-4 electronics, check source and background calibrations and absolute efficiency determinations have all been performed - quantitative results are presented in the full paper. For performance validation, comparison measurements of actual GIC bags on both the HERCULES system using the old NIM Bin electronics and the ZEUS system using the upgraded Pixie-4 electronics have been done and evaluated. Finally, procedure revisions and implementation of both systems into routine operations is currently in process and planned to be complete by the end of calendar year 2017. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Nek5000 developments in support of industry and the NRC

This year, the Nuclear Energy Advanced Modeling Simulation program (NEAMS) thermal-hydraulics verification and validation (V&V) work has focused in three areas of Nek5000 V&V-driven development. First, in a close collaborative effort with the U. S. Nuclear Regulatory Commission (NRC) staff, we have continued V&V efforts for the HYMERES-2 project using the OECD/NEA sponsored testing in the PSI PANDA facility. This year’s focus of ANL-NRC collaboration involves Nek5000 setups and validation for a range of problems relevant to and including the HYMERES-2 benchmark from PSI. The primary outcome of this year efforts is a more efficient geometry and inlet modeling simplification after a careful sensitivity study of the inlet profiles and pipe geometries. The resulting modeling choice of a short recycling/fully-developed turbulent inlet is within the experimental uncertainty estimate. This finding simplifies the next step of the cross-V&V HYMERES-2 project. In addition, the ANL team continue to provide assistance to the NRC staff in the form of Nek5000 application support in general and on the use of the HPC platforms of ALCF and INL in particular. This supports the NRC’s assessment of Nek5000 for use with the NRC Blue CRAB code suite. Second, we have implemented and tested more robust model of URANS, namely the k – τ model, a variant of the k-ω model, along with other improvements to RANS Nek5000 modeling in general. Because of its demonstrated robustness and stability, the k – τ model is the only RANS model that has been implemented in the new GPU version of the Nek5000 code, nekRS. Lastly, we report the initial implementation of Jacobian-free Newton Krylov approach to the direct Newton method for steady fluid solvers aimed at acceleration of RANS modeling and at IC improvement for LES campaigns. Also leveraging the Exascale Computing Project (ECP) ANL/CEED & SMR team’s software development effort to support NEAMS problems at large scale of the advanced computing architectures, NekRS, a GPU variant of Nek5000, built on top of kernels from libParanumal using OCCA for portability, has been successfully run on the full system of Summit (4608 nodes, 27648 GPUs).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

Modal Correlation of Complex Aerospace Joints Using Automated Variable Substitution

A critical task involved with being able to predict flight loads accurately in aerospace finite element models (FEMs) is the prior verification of the FEMs by conducting modal survey testing (MST). Experience comparing dynamic response of initial FEMs to MST data tends to demonstrate that FEMs can have unacceptable accuracy even when best modeling practices are followed. One inherent source of inaccuracy in linear dynamic FEMs is the modeling of nonlinear joints with mechanisms such as spherical bearings. These joints are usually designed to freely translate or rotate under the high levels of loading experienced in flight. Engineers who create linear FEMs conventionally model these joints without any stiffness in the mechanism degrees of freedom to meet this design intent. However, inaccuracy is observed during test validation of these FEMs, which usually relies on low-level force excitation orders of magnitude below flight load levels. This low-level modal test rarely overcomes the joint friction that is present, and thus the mechanism joints are able to react loads. This divide between the test results and the FEM creates a significant challenge to the engineer who is performing the correlation, in that the engineer has no basis for what stiffness value should be used to make the FEM match the test results. A compounding challenge is that complicated built-up aerospace structures commonly have multiple joints through a load path where each joint will “stick” and “slip” at different levels of force input. Explicitly matching the dynamics of a system containing these nonlinear mechanisms would require a nonlinear FEM, which is prohibitively costly for dynamic simulations of most aerospace systems. The objective of this paper is to present a workflow that can efficiently cycle through many iterations of a FEM, allowing a Monte Carlo style examination of the design space to identify candidate stiffness values for nonlinear mechanism joints. The outlined approach is specific to MSC Nastran and utilizes MSC Nastran’s symbolic substitution capabilities, coupled with the IMAT™ and Attune™ software packages developed by ATA Engineering, Inc. (ATA). The workflow is demonstrated with a case study from the correlation effort for The Boeing Company’s Crew Space Transportation (CST)-100 Starliner FEM. Keywords: Correlation, MSC Nastran, IMAT™, Attune™, Finite Element Model, Modal Testing

Correlation↗

DOE OSTI2020

North Dakota Integrated Carbon Storage Complex Feasibility Study. Final report

In spring 2017, the Energy & Environmental Research Center (EERC) initiated an effort to determine the feasibility of developing a commercial-scale CO 2 geologic storage complex able to store 50+ million tonnes (Mt) of CO 2 in central North Dakota safely, permanently, and economically. The objective was to fulfill the goals of the U.S. Department of Energy (DOE) Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative and address technical and nontechnical challenges specific to commercial-scale deployment of a CO2 storage project. The findings clearly show that the concept of capturing CO 2 from a lignite-fired electrical generation facility in central North Dakota and safely and permanently storing the CO 2 in the deep subsurface is indeed technically, economically, and socially feasible. This project evaluated two study areas and their respective geologic storage complexes located adjacent to separate coal-fired facilities in North Dakota: the Basin Electric Power Cooperative (BEPC)-owned Great Plains Synfuels Plant (GPSP) and the Minnkota Power Cooperative (Minnkota)-owned Milton R. Young Station (MRYS). These locations, one with CO 2 capture in place and an existing CO 2 pipeline, are bolstered by progressive North Dakota pore space ownership and long-term liability laws. These elements and a motivated team created an ideal synergistic scenario for ensuring success of the CarbonSAFE Initiative and promoting North Dakota’s statewide vision for carbon management. The project included drilling two new geologic characterization wells, integrating an existing 3-D seismic survey, creating a geologic model subsequently used for injection simulation, a risk assessment, public outreach, and generating a site development plan based on results. In addition, the performance of select National Risk Assessment Partnership tools was evaluated. The geologic characterization wells were drilled ~5600 feet deep to the Broom Creek Formation; ~350 feet of core was retrieved from each well. The core included the Broom Creek (targeted injection zone) and a portion of the overlying Opeche Shale (seal). The Flemmer-1 well, west of Beulah, North Dakota, yielded 169 feet of sandstone. The BNI-1 well located south of Center, North Dakota, yielded 124 feet of sandstone. In each case, laboratory analysis of the sandstone showed permeability in the 300–1000-mD range, with porosity of 20%–30%. The Flemmer-1 well was sited within the boundaries of an existing 3-D seismic survey. Colocating the well with the seismic survey maximized the relationship between new and legacy data and developed a first-of-its-kind interpretation of the geologic fabric of the Broom Creek. Geologic characterization data were integrated into a 5544-mi 2 geocellular model that encompassed both new wells and stratigraphy from the surface to the Amsden Formation (underlying the Broom Creek). The model was later expanded vertically to include the deeper Black Island–Deadwood interval to examine its potential viability as a storage target. The geocellular model provided the foundation for dynamic simulation of CO 2 into the Broom Creek. Results of the simulation suggest that the Broom Creek could accept the DOE target rate of 2 Mt/yr of CO 2 into as few as two wells. To bracket the expected capture from MRYS, simulations were also investigated for a 4-Mt/yr rate near MRYS. Although more wells are needed (two additional), the Broom Creek still has the storage resource to accept the CO 2 at the increased rate. A risk assessment exercise was conducted to identify and assess technical and nontechnical risks that could prevent potential candidate storage complexes within the study area from serving as commercial storage sites. The assessment identified and evaluated six technical risk categories: 1) CO 2 injectivity, 2) storage capacity, 3) lateral migration of CO 2 , 4) lateral pressure propagation, 5) vertical migration of CO 2 or formation brine, and 6) induced seismicity. Following two rounds of analysis and scoring, no risks were determined to preclude continued efforts to develop carbon capture, utilization, and storage (CCUS) in central North Dakota. The risk assessment results will be used to guide future site characterization, modeling and simulation, and monitoring activities. A specific nontechnical strategic risk based on challenges that may be realized in amalgamation of pore space resulted in vertically expanding the geologic model to incorporate the potential for stacked storage in multiple saline reservoirs. By including the Black Island–Deadwood interval (the basal sedimentary reservoir in this region), the amalgamated areal extent could be reduced by as much as 45%. Working with a smaller geographic area reduces risks and costs associated with monitoring and pore space leasing. An economic evaluation incorporating capture; transport (<5 mi); Class VI wells; permitting; and monitoring, verification, and accounting suggests implementing commercial-scale CCUS is economically attractive if the federal tax benefits of 45Q are included. This is validated by Minnkota’s continued pursuit of CO 2 capture and geologic storage at MRYS through its Project Tundra initiative, indicating that there is a business case for CCUS in central North Dakota. Currently, North Dakota is the only state with underground injection control (UIC) Class VI primacy. Built into the North Dakota Century Code is a series of regulatory requirements that guide the process to obtain a Class VI CO 2 storage facility permit. As part of this project, a site development plan was compiled to assure compliance with North Dakota’s requirements to permit a commercial-scale CO 2 storage operation and includes a prospective time line encompassing a general breakdown of activities. In total, an estimated 30 months would be needed to execute the necessary steps to attain a North Dakota CO 2 storage facility permit. Outreach was an integral part of the project and encompassed any project-related activity that had contact or exposure beyond the project team. The goals of outreach were to foster an environment from which stakeholders could make informed decisions about the project and gauge community receptiveness to a CCUS project. A consistent set of messages and outreach products were developed in conjunction with an outreach advisory board that integrated project partners and team members. To gauge public acceptability of geologically storing CO 2 , 5611 households in the project area were invited to participate in an online survey. The survey results indicate that the public attitude regarding CCUS is neutral to positive, with strong sentiment that CO 2 capture and storage may be an approach to maintain the economic vitality of the region. To achieve project objectives, critical support in the form of financial backing, engineering evaluations, site access, outreach collaboration, operations data, risk assessment/evaluation, and software access was provided by BEPC, the North Dakota Industrial Commission Lignite Research Council, ALLETE Clean Energy, BNI Energy, North American Coal Corporation, Minnkota, Prairie Public Broadcasting, Computer Modelling Group Ltd., and Schlumberger.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Web-Based Tools for Data-Informed Remedy Optimization: Software Theory and User Guide

This report documents the development and application of two web-based decision-support tools for pump-and-treat (P&T) groundwater remediation systems: PTOLEMY (Pump-and-Treat Optimized Location Evaluation to Maximize Yields) and OPTIMA (Optimization for Pump-and-Treat Implementation, Management, & Assessment). These tools enhance remedy design and management by leveraging advanced computational methods – specifically deep learning and multi-objective optimization – within a user-friendly platform. By integrating data-driven models with established hydrogeological knowledge, PTOLEMY and OPTIMA enable more efficient evaluation of well placement and operational strategies, helping site managers balance multiple remediation objectives under complex conditions. Both tools are implemented as modules within the SOCRATES (Suite Of Comprehensive Rapid Analysis Tools for Environmental Sites) web platform, which provides data access, visualization, and analytics to support remedy optimization across sites in the U.S. Department of Energy Office of Environmental Management complex. PTOLEMY is a rapid screening module designed to identify promising locations for new extraction wells. It employs a multi-channel three-dimensional convolutional neural network (MC3D-CNN) trained on high-fidelity simulation data to predict the relative performance (in terms of contaminant mass recovery) of potential well sites. Through an interactive web interface, PTOLEMY visualizes the probability of high performance across a site, highlighting areas where an extraction well is likely to yield above-threshold contaminant removal over a multi-year period. PTOLEMY’s map-based displays and exportable results support transparent communication of screening analyses. By focusing attention on the most favorable candidate locations, the tool augments traditional engineering judgment and physics-based modeling, providing a data informed basis for subsequent detailed evaluations. OPTIMA is a multi objective optimization module designed to find wellfield layouts and operating schedules that meet various cleanup goals. It quickly evaluates thousands of candidate setups – combinations of well locations, timing, and rates – and returns a small set of best trade-off options for comparison. At its core, OPTIMA uses a U-Net-based surrogate model – a deep-learning emulator of a groundwater flow and transport simulator – to dramatically accelerate scenario evaluations. Coupling this fast surrogate with the NSGA-II (Non-dominated Sorting Genetic Algorithm II) evolutionary algorithm, OPTIMA explores a wide decision space of well locations and schedules to identify Pareto-optimal solutions that trade off key objectives (e.g., minimizing cleanup time, maximizing contaminant mass removal, and minimizing plume extent). The tool outputs a family of optimal configurations and visualizes their trade-offs (Pareto frontiers of cleanup metrics and maps of optimized well placements). Site managers can use these results to understand the range of viable strategies and to select candidate designs for more detailed verification. OPTIMA is currently under active development and not yet fully released; this guide provides early documentation to support planning and gather user feedback.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Status of Electronics Upgrades to the LANL Green is Clean Phoswich Detector Systems - 16419

Los Alamos National Laboratory radiological facilities produce low-density room trash that, in many cases, is not contaminated with radioactivity. It has been estimated that 50 to 90% of low-density room trash is free of radioactive contamination and eligible for inclusion in LANL's Green is Clean (GIC) program. The GIC program is a verification program for non-regulated waste from radiation controlled areas that has been actively segregated as nonradioactive through the use of the waste generator's acceptable knowledge. The GIC program has employed two large area Phoswich gamma ray detector systems (HERCULES and ZEUS) to assay and verify that GIC candidate waste meets free release disposal requirements. The large area (127 cm{sup 2}) Phoswich detectors consist of a thin NaI front crystal (3 mm thick) that is optically coupled to a thick CsI back crystal (50 mm thick). The crystals are set in an oxygen-free high-conductivity copper housing with a very thin (0.025 mm) aluminum entrance window. The scintillation properties of the two crystals are different enough to allow the system's electronic components to identify the origin of any pulse. The original systems utilize Nuclear Instrumentation Module (NIM) electronics to process the detector signals. These electronic modules provide the buffering, amplification, and pulse shape analyzer needed for the proper presentation of signals to the custom Phosmux router module. The router module separates the sodium iodide and cesium iodide signals by their rise times and transfers this information into the computer-mounted multichannel analyzer, a Canberra Model S-100 system. While these NIM Bin counting electronics configurations have been effective for approximately 20 years of operation, they are bulky requiring numerous modules per detector and the important Phosmux module is no longer manufactured by LANL. Modern advancement of commercial counting electronics now offer more compact options for equivalent detector signal processing. A pulse shape discriminator module, the DGF Pixie-4, made by XIA LLC, has been identified that can replace the majority of the original NIM bin electronics in a much more compact chassis - one Pixie-4 replaces four NIM amplifiers and four NIM PSAs and fits in a small National Instruments{sup TM} chassis. Thus, LANL has initiated a system upgrade project to replace the historic NIM electronics with the XIA Pixie4 and associated configuration software. The hardware for one Phoswich systems has been procured for the project and the configuration software, customized for the LANL Phoswich detector application, has been written by the manufacturer. Initial setup and optimization of the Pixie-4 configuration has been performed. Qualitative and quantitative baseline comparisons to the NIM electronics has been performed. Good agreement of key low energy gamma lines between the systems has allowed 'Proof of Concept' to be concluded. Further optimization and performance evaluations are in progress. Modifications to the LabVIEW{sup TM} based operating software (originally written by VI Control Systems Ltd.) are being performed by a LANL LabVIEW{sup TM} programmer to accommodate the electronics upgrade. A new LabVIEW{sup TM} interface to control the Pixie-4 has already been developed. Final optimization and testing, formal software QA, and revisions to operating procedures are in progress to achieve completion of the GIC system upgrade project. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗