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Multiview Incomplete Knowledge Graph Integration with application to cross-institutional EHR data harmonization

Objective: The growing availability of electronic health records (EHR) data opens opportunities for integrative analysis of multi-institutional EHR to produce generalizable knowledge. A key barrier to such integrative analyses is the lack of semantic interoperability across different institutions due to coding differences. We propose a Multiview Incomplete Knowledge Graph Integration (MIKGI) algorithm to integrate information from multiple sources with partially overlapping EHR concept codes to enable translations between healthcare systems. Methods: The MIKGI algorithm combines knowledge graph information from (i) embeddings trained from the co-occurrence patterns of medical codes within each EHR system and (ii) semantic embeddings of the textual strings of all medical codes obtained from the Self-Aligning Pretrained BERT (SAPBERT) algorithm. Due to the heterogeneity in the coding across healthcare systems, each EHR source provides partial coverage of the available codes. MIKGI synthesizes the incomplete knowledge graphs derived from these multi-source embeddings by minimizing a spherical loss function that combines the pairwise directional similarities of embeddings computed from all available sources. MIKGI outputs harmonized semantic embedding vectors for all EHR codes, which improves the quality of the embeddings and enables direct assessment of both similarity and relatedness between any pair of codes from multiple healthcare systems. Results: With EHR co-occurrence data from Veteran Affairs (VA) healthcare and Mass General Brigham (MGB), MIKGI algorithm produces high quality embeddings for a variety of downstream tasks including detecting known similar or related entity pairs and mapping VA local codes to the relevant EHR codes used at MGB. Based on the cosine similarity of the MIKGI trained embeddings, the AUC was 0.918 for detecting similar entity pairs and 0.809 for detecting related pairs. For cross-institutional medical code mapping, the top 1 and top 5 accuracy were 91.0% and 97.5% when mapping medication codes at VA to RxNorm medication codes at MGB; 59.1% and 75.8% when mapping VA local laboratory codes to LOINC hierarchy. When trained with 500 labels, the lab code mapping attained top 1 and 5 accuracy at 77.7% and 87.9%. MIKGI also attained best performance in selecting VA local lab codes for desired laboratory tests and COVID-19 related features for COVID EHR studies. Compared to existing methods, MIKGI attained the most robust performance with accuracy the highest or near the highest across all tasks. Conclusions: The proposed MIKGI algorithm can effectively integrate incomplete summary data from biomedical text and EHR data to generate harmonized embeddings for EHR codes for knowledge graph modeling and cross-institutional translation of EHR codes.

Zhou, Doudou↗

Photovoltaic Cable Jackets: A Comparison of Representative Products Using Combined-Accelerated Stress Testing [Slides]

Photovoltaic (PV) cables facilitate the distribution of electricity collected from modules to the energy grid. Durable cabling enables continuous operation of PV installations, whereas cables with a lifetime less than the modules must be replaced - reducing electricity generation and adding to the operating expense. This study primarily focusses on the aging of the key cable types using the combined-accelerated stress testing (C-AST) protocol. Representative cables for utility, building, and control/auxiliary applications were examined. Cable jacket materials examined include: polyolefin, polyethylene, polyamide, poly(vinyl chloride), chlorinated polyethylene, thermoplastic elastomer, and ethylene propylene diene monomer rubber. Specimen characterizations applied include: optical microscopy, mechanical profilometry, instrumented indentation, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). A variety of performance and durability characteristics were observed, depending on the base material, polymer formulation, and jacket color. The results from C-AST are analyzed and discussed relative to a recent industry survey on electronic balance of system components in addition to a recent study where similar cables were aged using steady state ultraviolet weathering (International Electrotechnical Commission Technical Specification 62788-7-2). Recommendations are made for the screening, industry qualification, and service life prediction of PV cable jackets.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Deep data analysis via physically constrained linear unmixing: universal framework, domain examples, and a community-wide platform

Abstract Many spectral responses in materials science, physics, and chemistry experiments can be characterized as resulting from the superposition of a number of more basic individual spectra. In this context, unmixing is defined as the problem of determining the individual spectra, given measurements of multiple spectra that are spatially resolved across samples, as well as the determination of the corresponding abundance maps indicating the local weighting of each individual spectrum. Matrix factorization is a popular linear unmixing technique that considers that the mixture model between the individual spectra and the spatial maps is linear. Here, we present a tutorial paper targeted at domain scientists to introduce linear unmixing techniques, to facilitate greater understanding of spectroscopic imaging data. We detail a matrix factorization framework that can incorporate different domain information through various parameters of the matrix factorization method. We demonstrate many domain-specific examples to explain the expressivity of the matrix factorization framework and show how the appropriate use of domain-specific constraints such as non-negativity and sum-to-one abundance result in physically meaningful spectral decompositions that are more readily interpretable. Our aim is not only to explain the off-the-shelf available tools, but to add additional constraints when ready-made algorithms are unavailable for the task. All examples use the scalable open source implementation from https://github.com/ramkikannan/nmflibrary that can run from small laptops to supercomputers, creating a user-wide platform for rapid dissemination and adoption across scientific disciplines.

47 OTHER INSTRUMENTATION↗

Using Natural Gas Liquids to Recover Unconventional Oil and Gas Resources (Final Report)

This document presents final technical findings for the project Using Natural Gas Liquids to Recover Unconventional Oil and Gas Resources (FE0031782). The project is part of the U.S. Department of Energy Oil and Gas Program to develop and advance technologies that can significantly improve the recovery efficiencies of unconventional oil and gas resources. The overall objective of this project is to improve the ultimate recovery from unconventional oil and gas (UOG) resources in the United States by developing a method for using unrefined natural gas liquids (NGLs) as treatment fluids to improve hydrocarbon production. Horizontal extended-lateral drilling coupled with high volume hydraulic fracturing has significantly increased production from UOG resources in the U.S. However, the recovery efficiency is low compared to the estimated oil and gas in place. Recent data indicate that less than 10% of the oil in the liquid-rich UOG reservoirs is produced. Alternative completion methods using NGLs could increase production (Battelle, 2016; Wan et al., 2013; Wan, 2013; Downey et al, 2021); however, field validation tests are needed to develop an approach that is economical, efficient, and compatible in the UOG setting to advance towards commercial deployment. This project aims to develop and field test a method to improve recovery of oil resources in UOG shale plays by using Y-Grade NGLs, or a similar combination of NGLs, as treatment fluids. Refined NGLs have been used as a hydraulic treatment fluid in UOG plays for decades and are shown to be particularly effective because their miscibility with oil allows oil to flow more freely; however, the use of Y-Grade (unrefined) NGLs has not been studied. The use of Y-Grade NGLs would be advantageous over refined NGLs because Y-Grade NGLs do not require infrastructure or investment in refining and are already being produced from many UOG reservoirs. The concept was tested and monitored in the field at a commercial well site owned by project partner Hopco, Ltd. The project team, which consists of multiple oil and gas operators, Linde Gas North America LLC (Linde) and the Ohio Division of Geological Survey (ODGS), has extensive experience with oil and gas production in the Appalachian basin and the ability to work together quickly to solve technical issues and research needs. A key part of the proposed work was the use of existing wells for field testing and monitoring. A total of four wells (three vertical and one horizontal) were available for this project. One of the vertical wells was utilized as the test well for the NGL treatment test. A nearby vertical well was used for microseismic monitoring. The remaining vertical well and the horizontal well provided a baseline for typical UOG production in the oil window of the Utica/Point Pleasant (UPP). Major technical tasks of the project include characterization of the geotechnical properties of the UPP with an emphasis on the field site; design and planning for the NGLs testing; field testing and monitoring; analysis and integration of field data; and economic and resource/reserve assessment. The Shoman monitoring well and Doughty NGL treatment well were successfully plugged back during September-October 2020 in preparation for treatment and monitoring. A nitrogen diagnostic fracture injection test (DFIT) was completed on the Doughty well on July 22, 2021, consisting of 133,000 scf (91 Bbl.) of nitrogen. A nitrogen foam frac was completed in the Utica-Point Pleasant interval on August 17, 2021 with funding from outside sources. A microseismic monitoring array was installed in the Shoman well and monitored microseismic activity during the Doughty well frac job. Y-Grade NGL injection commenced on August 26, 2021. A total of 215 Bbl. was injected but the job was shut down due to a small leak on the suction hose on the pump truck. The Y-Grade treatment resumed on August 27, 2021 and an additional 726 Bbl. of Y-Grade NGL was injected at a well head pressure of 3850 psi. Total volume of injected Y-Grade over the two days of injection was 941 Bbl. The well was shut-in for 17 days following injection to allow the Y-Grade NGLs to soak on the formation. Y-Grade treatment flow back commenced on 9/13/2021 on a weekly basis. Production data, including surface pressures, oil, nitrogen, natural gas, and flow times was measured and recorded. Periodic gas samples were collected and analyzed to determine composition of flowback gas. As of July 2022, the treatment well had produced 726 Bbl of oil and 2,888 mcf gas. In August 2022, tubing and packer in the well were removed and a pump was installed to enhance oil recovery. Currently, the operator is producing the well about 2 days a week for a few hours. The performance of the NGL treatment test was evaluated based on reservoir simulations of the treatment process, processing of well testing data, analysis of micro seismic monitoring data, and production data analysis. This analysis suggested that oil production in the small test would continue through 2025. Upscaling the treatment to a horizontal Utica Point-Pleasant well would allow more oil recovery, but the process would involve more investment, services, and operational support. An economic analysis was conducted for scenarios aimed at upscaling the NGL treatment process for more typical horizontal UPP wells in the Appalachian Basin.

02 PETROLEUM↗

PRIMA-X - Performance Retargeting of Instrumentation, Measurement, and Analysis Technologies for Exascale Computing

The PRIMA-X (Performance Retargeting of Instrumentation, Measurement, and Analysis Technologies for Exascale Computing) project is the successor of the DOE PRIMA (Performance Refactoring of Instrumentation, Measurement, and Analysis Technologies for Petascale Computing) project, which addressed the challenge of creating a core measurement infrastructure that would serve as a common platform for both integrating leading parallel performance systems (notably TAU and Scalasca) and developing next-generation scalable performance tools. The PRIMA-X project shifts the focus away from refactorization of robust performance tools towards a re-targeting of the parallel performance measurement and analysis architecture for extreme scales. The massive concurrency, asynchronous execution dynamics, hardware heterogeneity, and multi-objective prerequisites (performance, power, resilience) that identify exascale systems introduce fundamental constraints on the ability to carry forward existing performance methodologies. In particular, there must be a deemphasis of per-thread observation techniques to significantly reduce the otherwise unsustainable flood of redundant performance data. Instead, it will be necessary to assimilate multi-level resource observations into macroscopic performance views, from which resilient performance metrics can be attributed to the computational features of the application. This requires a scalable framework for node-level and system-wide monitoring and runtime analyses of dynamic performance information. Also, the interest in optimizing parallelism parameters with respect to performance and energy drives the integration of tool capabilities in the exascale environment further. Initially, PRIMA-X was a collaborative project between the University of Oregon (lead institution) and the German Research School for Simulation Sciences (GRS). Because Prof. Wolf, the PI at GRS, accepted a position as full professor at Technische Universitaet Darmstadt (TU Darmstadt) starting February 1st, 2015, the work of GRS was continued at TU Darmstadt. This report covers the work at TU Darmstadt after the transition. The first main accomplishment of TU Darmstadt is the development of different techniques to aggregate performance data on the level of threads. TU Darmstadt evaluated different schemes designed at GRS during the first phase of this project and integrated them into Score-P, a widely used performance measurement framework for HPC applications. The second main accomplishment is a substantial increase of Score-P’s scalability, achieved by improving its internal representation of the underlying system. Third, we extended our performance-modeling tool Extra-P to automatically create models with more than one input parameter (e.g., process count and input size), which was previously impossible. These models allow the performance behavior of an application to be extrapolated to larger machines. Specific applications of the new multi-parameter capability realized in this project include modeling the isoefficiency function of task-based applications and a novel co-design methodology. Further extensions of Extra-P comprise online modeling functionality, automatic refinement of the model search space, and segmented performance modeling. Further contributions include new locality metrics for both shared- and distributed-memory applications, a new way of measuring the impact of inter-application inference on the execution time of an application, and finally an automatic method that selects appropriate OpenMP constructs for the parallelization of sequential code and classifies the affected variables based on their sharing semantics.

97 MATHEMATICS AND COMPUTING↗

A Study into the Benefits of Using Discrete Event Simulation in TRU and Mixed Low-Level Waste (MLLW) Disposal at Advanced Mixed Waste Treatment Plant (AMWTP) - 19536

As part of the 1995 Settlement agreement reached between the Idaho State Government and the Idaho National laboratory, it was agreed that the approximately 65,000 cubic metres of waste stored at the AMWTP site was to be shipped out of the state to the waste isolation pilot plant (WIPP) in New Mexico or a similar disposal facility by the end of December 2018. In June 2016, the operation of AMWTP was taken over by Fluor Idaho, a subsidiary of Fluor Inc. To improve their capability of processing all of the varied waste contained on the extensive site, Fluor Idaho requested the assistance of DBD Ltd. We were tasked with producing an all-encompassing operational research (OR) model/discrete event simulation (DES) model of the site, which is able to produce live end-date predictions based on current inventory and waste tracking against milestones. The DES model, is capable of predicting years worth of plant operation in a matter of minutes including the variation caused by such complexities as resource/staff availability, equipment breakdown and maintenance, prioritisation of different waste types, and varying shift patterns of both staff and facilities. The DES model can be run from its own bespoke dashboard, that can be customised to suit the audience it is being used to inform, producing clear key performance indicator (KPI) graphics and high-level overviews for senior management, down to drum by drum breakdowns of the predicted feed plans for each individual facility on the AMWTP site for a work planner to analyse and compare to the current operations. Simulation can produce these types of outputs for very low cost and low risk, as it avoids experimentation to find potential alternatives to the status-quo that could result in loss of production or time. These methods can also be used to produce cost benefit analyses for suggested processing options feeding into optioneering studies and cost reduction strategies. As a tool for plant optimisation and tracking, discrete event simulation can provide detailed results quickly and reliably. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Coupling the System Analysis Module with SAS4A/SASSYS-1

SAS4A/SASSYS-1 is a simulation tool used to perform deterministic analysis of anticipated events as well as design basis and beyond design basis accidents for advanced reactors, with an emphasis on sodium fast reactors. SAS4A/SASSYS-1 has been under development and in active use for nearly forty-five years, and is currently maintained by the U.S. Department of Energy under the Office of Advanced Reactor Technology. Although SAS4A/SASSYS-1 contains a very capable primary and intermediate system modeling component, PRIMAR-4, it also has some shortcomings: outdated data management and code structure makes extension of the PRIMAR-4 module somewhat difficult. The user input format for PRIMAR-4 also limits the number of volumes and segments that can be used to describe a given system. The System Analysis Module (SAM) is a fairly new code development effort being carried out under the U.S. DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM is being developed with advanced physical models, numerical methods, and software engineering practices; however, it is currently somewhat limited in the system components and phenomena that can be represented. For example, component models for electromagnetic pumps and multi-layer stratified volumes have not yet been developed. Nor is there support for a balance of plant model. Similarly, system-level phenomena such as control-rod driveline expansion and vessel elongation are not represented. This report documents fiscal year 2016 work that was carried out to couple the transient safety analysis capabilities of SAS4A/SASSYS-1 with the system modeling capabilities of SAM under the joint support of the ART and NEAMS programs. The coupling effort was successful and is demonstrated by evaluating an unprotected loss of flow transient for the Advanced Burner Test Reactor (ABTR) design. There are differences between the stand-alone SAS4A/SASSYS-1 simulations and the coupled SAS/SAM simulations, but these are mainly attributed to the limited maturity of the SAM development effort. The severe accident modeling capabilities in SAS4A/SASSYS-1 (sodium boiling, fuel melting and relocation) will continue to play a vital role for a long time. Therefore, the SAS4A/SASSYS-1 modernization effort should remain a high priority task under the ART program to ensure continued participation in domestic and international SFR safety collaborations and design optimizations. On the other hand, SAM provides an advanced system analysis tool, with improved numerical solution schemes, data management, code flexibility, and accuracy. SAM is still in early stages of development and will require continued support from NEAMS to fulfill its potential and to mature into a production tool for advanced reactor safety analysis. The effort to couple SAS4A/SASSYS-1 and SAM is the first step on the integration of these modeling capabilities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Cascaded systems analysis of photon counting detectors

Purpose: Photon counting detectors (PCDs) are an emerging technology with applications in spectral and low-dose radiographic and tomographic imaging. This paper develops an analytical model of PCD imaging performance, including the system gain, modulation transfer function (MTF), noise-power spectrum (NPS), and detective quantum efficiency (DQE). Methods: A cascaded systems analysis model describing the propagation of quanta through the imaging chain was developed. The model was validated in comparison to the physical performance of a silicon-strip PCD implemented on an experimental imaging bench. The signal response, MTF, and NPS were measured and compared to theory as a function of exposure conditions (70 kVp, 1–7 mA), detector threshold, and readout mode (i.e., the option for coincidence detection). The model sheds new light on the dependence of spatial resolution, charge sharing, and additive noise effects on threshold selection and was used to investigate the factors governing PCD performance, including the fundamental advantages and limitations of PCDs in comparison to energy-integrating detectors (EIDs) in the linear regime for which pulse pileup can be ignored. Results: The detector exhibited highly linear mean signal response across the system operating range and agreed well with theoretical prediction, as did the system MTF and NPS. The DQE analyzed as a function of kilovolt (peak), exposure, detector threshold, and readout mode revealed important considerations for system optimization. The model also demonstrated the important implications of false counts from both additive electronic noise and charge sharing and highlighted the system design and operational parameters that most affect detector performance in the presence of such factors: for example, increasing the detector threshold from 0 to 100 (arbitrary units of pulse height threshold roughly equivalent to 0.5 and 6 keV energy threshold, respectively), increased the f{sub 50} (spatial-frequency at which the MTF falls to a value of 0.50) by ∼30% with corresponding improvement in DQE. The range in exposure and additive noise for which PCDs yield intrinsically higher DQE was quantified, showing performance advantages under conditions of very low-dose, high additive noise, and high fidelity rejection of coincident photons. Conclusions: The model for PCD signal and noise performance agreed with measurements of detector signal, MTF, and NPS and provided a useful basis for understanding complex dependencies in PCD imaging performance and the potential advantages (and disadvantages) in comparison to EIDs as well as an important guide to task-based optimization in developing new PCD imaging systems.

60 APPLIED LIFE SCIENCES↗

Assessment on Transport of Radioactive Species from Nuclear Facilities - 17079

It is generally recognized that radioactive nuclides are most hazardous fission products that could be released in the event of reactor accidents. The reactor coolant system of a pressurized water reactor (PWR) nuclear plant exhibits radioactivity from various sources. These radiation sources consist of the fission products from fuel element and activated products from corrosion products. The complex infrastructure of the processes does not allow detailed measurement of activity until after the reactor is shutdown. All of the components that require dismantling will be radioactive which was caused by neutron activation during operation, contamination by corrosion products, contamination by damaged by fuel rods and leaks by equipment. Due mainly to the various operation modes and their aging, there are the increasing needs to carry out repair works that are not sufficiently provided for by the original design. Many difficulties are involved in these tasks, namely, high radiation doses, cramped areas, hard to reach components, coupled with stringent quality conditions. The need to simulate the behavior of corrosion products in a nuclear power plant environment has attracted many researchers' attention. It has performed the in-depth reviews of the various theories and physics associated with the corrosion products transportation, the laboratory loop testing, and the field measurements in operating plants. Before we start the decommissioning of nuclear power plants, workers, the public and the environment shall be properly protected from radiation hazards. For this purpose, a safety assessment should be carried out relating to the potential hazards that may occur during the decommissioning. The radiological hazards involved in the decommissioning activities also should be identified, and be taken into account in the safety assessment. The radiation conditions of the primary circuit are determined by the activity of corrosion and fission products that have accumulated on the internal surfaces of the components. Therefore the estimation of contamination on the components is very important and, may be the first step in the reactor operation and decommissioning of components. The predominant radionuclide in the PWR primary coolant is Co-60, although Co-58 contributes significantly to radioactivity level at the early stage of a reactor operation. Since Co-60 is produced from the in-core Co-58, which is the source of cobalt in a reactor coolant system, many researchers have investigated its transmutation in the core, its transport around the system, and its subsequent deposition on surfaces. The major parameter influencing the behavior of radioactivity, such as Co-60 in the coolant, is the corrosion product oxides. The objective of this work is to analyze the corrosion product activity transported in the primary circuit by using a multi-region model. This model, which is incorporated with the mass and activity transport between the dissolved corrosion products in the coolant and the surface, describes the specific activity of corrosion products in coolant and on the surfaces according to the operation modes as well as decommissioning stage. In order to evaluate the analysis of the corrosion products in an integral type reactor, a multi-region mass balance model is applied. The specific activities of the various species on the surface of core and steam generator throughout the effective full power hours, 15,000 hours, are simulated for the various modes of operations. As a result, the specific activities of corrosion products from the surface of primary circuit were shown as very low compared to those of other commercial nuclear power plants. In this simulated reactor, a significant reduction of specific activities from the activated corrosion products is obtained due to the introduction of titanium alloy to the steam generator tube and the avoidance of boric acid induced corrosion. From this result we conclude that we are able to predict the level of radioactive nuclides generated by corrosion products in a primary circuit according to the various modes of operations by using multi-region model. In this point of view it is concluded that this multi-region model can be used as an engineering tool for analysis of the corrosion products within the primary coolant for the nuclear power plants. It is also considered that it is possible to extend to a calculation tool for estimating the radiological hazards involved in the decommissioning activities in terms of safety assessment. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

NDE Reliability Issues for the Examination of CASS Components

The relatively low cost and corrosion resistance of cast austenitic stainless steel (CASS) materials resulted in their extensive use for piping systems in nuclear power plants (NPPs). However, CASS component welds are among the most challenging volumetric examinations required to be performed for detection of potential service degradation. Effective and reliable inspection methods for CASS materials are essential to achieving the objectives of defense-in-depth. A complicating issue is the presence of thermal aging embrittlement, a known degradation mechanism that occurs in CASS NPP materials. Further, while not as yet reported in CASS, many unforeseen instances of cracking in safety-related piping system welds have been experienced in other austenitic materials. Currently, a performance-based method to qualify NDE in CASS is not available. Pacific Northwest National Laboratory (PNNL) has performed nondestructive examination (NDE) research under the sponsorship of the U.S. Nuclear Regulatory Commission (NRC) for over four decades. A primary objective of the research has been to assess the effectiveness and reliability of conventional and advanced NDE methods for the inspection of light-water reactor components. One of the tasks being performed within this framework is to evaluate state-of-the-art technical approaches for examining safety-related nuclear reactor components that pose significant challenges to traditional NDE methods. A specific area of research in this regard is the volumetric examination of coarse-grained weldments and base materials. This report summarizes, compiles, and assesses relevant investigations performed by PNNL and other domestic and international organizations for welds adjacent to CASS components to provide a comprehensive evaluation on this subject. The primary objectives of the report are to assess the overall feasibility for advanced NDE methods to reliably and effectively examine field CASS piping components and to determine if techniques similar to those described in existing standards could be applied to develop performance demonstration requirements for CASS piping components. This report discusses improving the reliability of CASS examinations through the use of advanced low-frequency phased-array techniques, coupled with other “best practice” examination parameters, and makes recommendations for consideration by NRC Staff regarding the development of effective performance-based qualifications for CASS weldments. In addition to the PNNL research documented here, over 230 historical and more recent publications have been reviewed in the development of this document. The report is expected to be a useful resource for engineers and scientists involved in NDE of CASS for purposes of inservice inspection on existing plants during current and extended periods of operation. Finally, researchers and NDE practitioners conducting future investigations to advance the state-of-the-art should find the information contained in this report to be beneficial.

36 MATERIALS SCIENCE↗

A Hartree-Fock Application Using UPC++ and the New DArray Library

The Hartree-Fock (HF) method is the fundamental first step for incorporating quantum mechanics into many-electron simulations of atoms and molecules, and it is an important component of computational chemistry toolkits like NWChem. The GTFock code is an HF implementation that, while it does not have all the features in NWChem, represents crucial algorithmic advances that reduce communication and improve load balance by doing an up-front static partitioning of tasks, followed by work stealing whenever necessary. To enable innovations in algorithms and exploit next generation exascale systems, it is crucial to support quantum chemistry codes using expressive and convenient programming models and runtime systems that are also efficient and scalable. Here, this paper presents an HF implementation similar to GTFock using UPC++, a partitioned global address space model that includes flexible communication, asynchronous remote computation, and a powerful multidimensional array library. UPC++ offers runtime features that are useful for HF such as active messages, a rich calculus for array operations, hardware-supported fetch-and-add, and functions for ensuring asynchronous runtime progress. We present a new distributed array abstraction, DArray, that is convenient for the kinds of random-access array updates and linear algebra operations on block-distributed arrays with irregular data ownership. Finally, we analyze the performance of atomic fetch-and-add operations (relevant for load balancing) and runtime attentiveness, then compare various techniques and optimizations for each. Our optimized implementation of HF using UPC++ and the DArrays library shows up to 20% improvement over GTFock with Global Arrays at scales up to 24,000 cores.

97 MATHEMATICS AND COMPUTING↗

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are exploring hidden geothermal resources in the U.S.A. and designing profitable enhanced geothermal systems (EGS). Many processes and parameters control geothermal exploration and energy production from geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize subsurface geothermal conditions. Sparse and multi-scale characteristics of these datasets prohibit properly leveraging these datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) promise to resolve these issues. The tremendous challenges and risks of geothermal exploration and production bring the demand for novel ML methods and tools that can (1) analyze large field datasets, (2) assimilate model simulations (large inputs and outputs), (3) process sparse datasets, (4) perform transfer learning (between sites with different exploratory levels), (5) extract hidden geothermal signatures in the field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. To address these necessities, ML-based geothermal resources exploration and enhanced geothermal systems (EGS) design tools have been developed. The exploration tool is called GeoThermalCloud and EGS design tool is called GeoDT-ML. GeoThermalCloud (https://github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. Also, it enables the identification of critical measurements needed to identify geothermal resource signatures. Alternatively, GeoDT-ML (https://github.com/SmartTensors/GeoThermalCloud.jl/tree/master/EGS) is an ML-based alternative to GeoDT (https://github.com/GeoDesignTool/GeoDT.git), a fast, simplified multi-physics solver to evaluate EGS project designs in uncertain geologic systems. GeoDT-ML leverages recent advances in deep learning and high-performance computing. It is a faster and simpler version of GeoDT. To make this project a success, we used capabilities of LANL, PNNL, Google, Stanford, and Julia Computing. We analyzed eight datasets of the U.S.A. using GeothermalCloud and demonstrated potential highly prospective geothermal resources and identified key factors defining highly prospective sites. The first data set includes 44 locations in southwest New Mexico and 18 geological, hydrogeological, geophysical, geothermal, geochemical attributes. We defined low- and medium-temperature hydrothermal systems and discovered a new highly prospective site. The second data set analyzed 18 shallow water chemistry attributes at 14,342 locations in the Great Basin. It demarcated modestly, moderately, and highly prospective sites including key attributes for each type of prospectivity. The third data set analyzed Utah FORGE data including satellite (InSAR), geophysical (gravity, seismic), geochemical, and geothermal attributes. Here, we performed prospectivity analysis to identify future drilling locations using geological, geochemical, and geophysical attributes. Maps of temperature at depth and heat flow are constructed based on the available data. Prospectivity maps were generated, and drilling locations were proposed for future geothermal field exploration. The fourth data set analyzed 21 attributes at 120 locations in Tularosa Basin, New Mexico; data comes from past play fairway analyses in this region. ML analyses identified geothermal signatures associated with modestly, moderately, and highly hydrothermal systems. We also defined dominant attributes and spatial distribution of the geothermal signatures. The fifth, sixth, seventh, and eighth datasets include Tohatchi Springs, New Mexico, Hawaii, Brady site, Nevada, and EGS Collab, respectively. Moreover, we coupled GeothermalCloud and magnetotellurics data to pinpoint drilling locations for developing geothermal projects in the Tularosa Basin, New Mexico. GeothermalCloud found potential prospective locations for geothermal resources near White Sands Missile Range and McGregor Range at Fort Bliss. Magnetotellurics data determined the potential depth (~1800m) of geothermal prospects at McGregor Range based on apparent resistivity structures/layers in the subsurface. The McGregor Range consists of three resistivity layers and two resistivity structures. Magnetotellurics data also helps identify that the western portion of the McGregor Range has thick and low-resistivity earth materials. The low resistivity to the west is most likely for a fault system. Assuming temperature is consistent with a geothermal reservoir, the west-central part of the McGregor Range has the highest geothermal potential because of the increase in porosity and associated permeability attributed to the interpreted fault system. Also, we devised a coupling strategy between a process model and GeothermalCloud to characterize hydrogeological conditions and geothermal conditions, respectively. The process model characterizes hydrogeological and geothermal conditions on highly prospective geothermal sites provided by GeothermalCloud. We developed a physics-informed neural network (PINN) version of the Burns equation that can be easily coupled with GeothermalCloud. Furthermore, we performed an optimal design decision maximizing the economic value of an EGS power plant. This study optimized the range of well spacing between injection and production wells maximizing net present value in dollars (NPV). For this task, we used the GeoDT to simulate the Utah FORGE EGS development cycle from the initial well design to the end of production. Next, we accomplished another crucial task, which is predicting permeability of geothermal reservoirs. Predicting permeability of geothermal reservoirs is a non-trivial task because of huge computational runtime of simulation and lack of measurements. To avoid these limitations, we used easy-to-measure chemical concentrations in the subsurface as measurement data and convolutional neural network based ML model of a high-fidelity model. Next, we predicted permeability using Markov chain Monte Carlo simulation. We found that Markov chain Monte Carlo simulation predicts permeability with a high certainty if the prediction zone in the simulation area has chemical concentration data. Finally, we analyzed the DOE funded INGENIOUS and GeoDAWN projects data. For discovering hidden geothermal systems in the Great Basin, the INGENIOUS project accumulated old data, collected new data, and released them in 2022. The dataset includes a total of 24 geological, geophysical, and geochemical attributes. Data resolution and scale significantly vary prohibiting an appropriate usage. To avoid such limitations, we brought all data in the same resolution and scale by applying the inverse distance weighting interpolation technique for predicting data in unsampled locations. Subsequently, we analyzed LiDAR data of the GeoDAWN project. We received data in tiles format. The DOE’s overarching goal is to use ML on LiDAR data for finding favorable geological structures (e.g., step up faults in Brady, Nevada). To serve the purpose, we need to label favorable geologic structures that correspond to LiDAR data. We wrote an algorithm to label the LiDAR data with the favorable geologic structures.

15 GEOTHERMAL ENERGY↗

Support Vector Machine-Based Prediction of Local Tumor Control After Stereotactic Body Radiation Therapy for Early-Stage Non-Small Cell Lung Cancer

Background: Several prognostic factors for local tumor control probability (TCP) after stereotactic body radiation therapy (SBRT) for early stage non-small cell lung cancer (NSCLC) have been described, but no attempts have been undertaken to explore whether a nonlinear combination of potential factors might synergistically improve the prediction of local control. Methods and Materials: We investigated a support vector machine (SVM) for predicting TCP in a cohort of 399 patients treated at 13 German and Austrian institutions. Among 7 potential input features for the SVM we selected those most important on the basis of forward feature selection, thereby evaluating classifier performance by using 10-fold cross-validation and computing the area under the ROC curve (AUC). The final SVM classifier was built by repeating the feature selection 10 times with different splitting of the data for cross-validation and finally choosing only those features that were selected at least 5 out of 10 times. It was compared with a multivariate logistic model that was built by forward feature selection. Results: Local failure occurred in 12% of patients. Biologically effective dose (BED) at the isocenter (BED{sub ISO}) was the strongest predictor of TCP in the logistic model and also the most frequently selected input feature for the SVM. A bivariate logistic function of BED{sub ISO} and the pulmonary function indicator forced expiratory volume in 1 second (FEV1) yielded the best description of the data but resulted in a significantly smaller AUC than the final SVM classifier with the input features BED{sub ISO}, age, baseline Karnofsky index, and FEV1 (0.696 ± 0.040 vs 0.789 ± 0.001, P<.03). The final SVM resulted in sensitivity and specificity of 67.0% ± 0.5% and 78.7% ± 0.3%, respectively. Conclusions: These results confirm that machine learning techniques like SVMs can be successfully applied to predict treatment outcome after SBRT. Improvements over traditional TCP modeling are expected through a nonlinear combination of multiple features, eventually helping in the task of personalized treatment planning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Approach for energy efficient building design during early phase of design process

Energy consumption in the building sector is about 40% of total energy consumed globally and is trending upwards, along with its contribution to greenhouse gas (GHG) emissions. Given the adverse impacts of GHG emissions, it is crucial to integrate energy efficiency into building designs. The most significant opportunities for enhancing energy performance are present during the initial phases of building design, when there is less impact of other design constraints. Various tools exist for simulating different design options and providing feedback in terms of energy consumption and comfort parameters. These simulation outputs must then be analyzed to derive design solutions. This paper presents an innovative approach that utilizes user input parameters, processes them through cloud computing, and outputs easily understandable strategies for energy-efficient building design. The methodology employs Asynchronous Distributed Task Queues (DTQ) - a more scalable and reliable alternative to conventional speedup techniques-for conducting parametric energy simulations in the cloud. The goal of this approach is to assist design teams in identifying, visualizing, and prioritizing energy-saving design strategies from a range of possible solutions for each project. Furthermore, a tool ‘eDOT’ has been developed utilizing the discussed methodology. Unlike existing tools, eDOT leverages artificial intelligence to dynamically generate and provide design strategies during the early phases of design process. By simplifying the simulation process, eDOT enables design teams to make informed, data-driven decisions without needing to interpret complex simulation outputs. A case study simulated for two locations is provided in this paper to demonstrate the effectiveness of eDOT, further underscoring its practical impact on energy-efficient building design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

3D-FE Modeling of 316 SS under Strain-Controlled Fatigue Loading and CFD Simulation of PWR Surge Line

In financial year 2017, we are focusing on developing a mechanistic fatigue model of surge line pipes for pressurized water reactors (PWRs). To that end, we plan to perform the following tasks: (1) conduct stress- and strain-controlled fatigue testing of surge-line base metal such as 316 stainless steel (SS) under constant, variable, and random fatigue loading, (2) develop cyclic plasticity material models of 316 SS, (3) develop one-dimensional (1D) analytical or closed-form model to validate the material models and to understand the mechanics associated with 316 SS cyclic hardening and/or softening, (4) develop three-dimensional (3D) finite element (FE) models with implementation of evolutionary cyclic plasticity, and (5) develop computational fluid dynamics (CFD) model for thermal stratification, thermal-mechanical stress, and fatigue of example reactor components, such as a PWR surge line under plant heat-up, cool-down, and normal operation with/without grid-load-following. This semi-annual progress report presents the work completed on the above tasks for a 316 SS laboratory-scale specimen subjected to strain-controlled cyclic loading with constant, variable, and random amplitude. This is the first time that the accurate 3D-FE modeling of the specimen for its entire fatigue life, including the hardening and softening behavior, has been achieved. We anticipate that this work will pave the way for the development of a fully mechanistic-computer model that can be used for fatigue evaluation of safety-critical metallic components, which are traditionally evaluated by heavy reliance on time-consuming and costly test-based approaches. This basic research will not only help the nuclear reactor industry for fatigue evaluation of reactor components in a cost effective and less time-consuming way, but will also help other safety-related industries, such as aerospace, which is heavily dependent on test-based approaches, where a single full-scale fatigue test can cost millions of dollars and require years of effort to conduct. Toward our goal of demonstration of fully mechanistic fatigue evaluation of reactor components, we also started work on developing a component-level computer model of reactor components, such as 316 SS surge line pipe. This requires developing a thermal-mechanical stress analysis model of the reactor surge line, which, in turn, requires time-dependent temperature and stratification information along the boundary of the pipe. Toward that goal, CFD models of surge lines are being developed. In this report, we also present some preliminary results showing the temperature conditions along the surge line wall under reactor heat-up, cool-down, and steady-state power operation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Development of a Technical, Economic, and Risk Assessment Tool for the Evaluation of Work Reduction Opportunities

Efficient and cost-effective operation of a nuclear power plant (NPP) is essential to ensuring long-term economical and safe operation. Multiple cost saving opportunities exist, referred to here as work reduction opportunities (WRO). These WROs reduce plant operating costs by employing various cost-effective strategies (e.g., implementation of modern technologies). Identifying and objectively screening WROs is an essential task to help reduce overall costs. However, there is no comprehensive framework for assessing WROs in the nuclear industry and evaluating their impact on plant operations. This report presents a novel framework for systematically evaluating WROs from a technical, economic, and risk perspective. As NPPs continue to add new technology and implement modernization strategies into their current processes, potential WROs are commonly identified. Although most WROs have the potential to reduce costs, not all opportunities will result in significant cost savings due to unforeseen risks, large implementation costs, or benefits that fall short of expectations. Examples of this can be the result of a technology that is not fully developed, uncertainty in the amount of cost reduction, or difficulties introducing a new process into an organization. These uncertainties can manifest several ways and can result in a WRO with limited cost savings or even a loss of investment. The framework developed emphasizes the importance of effectively screening the WROs from a holistic perspective to objectively identify inefficiencies and ensure a positive impact to the organization. This report presents the Technical, Economic, and Risk Assessment (TERA) as a key methodology for the screening and evaluation of potential WROs. The TERA framework begins with a screening phase where the process is examined through a hybrid combination of Lean Six Sigma and Integrated Operations for Nuclear (ION) guiding principles. This framework examines the current processes using the Lean Six Sigma SIPOC (Suppliers, Inputs, Process, Outputs, Consumers) methodology but retains the ION key elements of People, Technology, Process, and Governance as important factors to the nuclear decision-making process. By combining the principles of Lean Six Sigma and ION, the developed screening process is specific to the nuclear industry in that it systematically evaluates WROs in order to implement new technology that is comprehensively evaluated. The TERA begins by mapping current processes as they relate to WROs and examining the inefficiencies. Furthermore, the created process map can be used to identify and evaluate potential solutions. Using key performance indicators (KPIs), the TERA evaluates each area—technology, economics, and risk—for uncertainties and to perform cost-benefit analysis. The results of the TERA are important KPIs that allow for an evaluation of different processes and technology implementations. This assessment enables decision-makers to compare various WROs based on metrics and then make informed decisions for which opportunity to implement first. This research includes not only the creation of the TERA framework, but also the evaluation of its performance. A case study for screening potential WROs at Southern Nuclear Company is presented that utilizes the TERA methodology. Through the use of TERA, various WROs were screened, and the solutions evaluated for cost-benefit expectations. The report concludes by summarizing the overall effort and implications for utility modernization. The performance of the screening and TERA are discussed as well as the impact on the nuclear industry. The TERA process enables utilities to evaluate and inform investment decisions for WROs and mitigate any potential risks. Through this research, we provide utilities with a valuable framework to optimize operations, reduce costs, and drive continuous process improvement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Surrogate-driven design optimization with uncertainty constraints in Monte Carlo simulations

In multi-objective design tasks, the computational cost increases rapidly when high-fidelity simulations are used to evaluate objective functions. Surrogate models help mitigate this cost by approximating the simulation output, simplifying the design process. However, under high uncertainty, surrogate models trained on noisy data can produce inaccurate predictions, as their performance depends heavily on the quality of training data. This study investigates the impact of data uncertainty on two multi-objective design problems modelled using Monte Carlo transport simulations: a neutron moderator and an ion-to-neutron converter. For each, a grid search was performed using five different tally uncertainty levels to generate training data for neural network surrogate models. These models were then optimized using NSGA-III. The recovered Pareto-fronts were analyzed across uncertainty levels: in the moderator problem, normalized hypervolume dropped from 0.886 at 1.0% uncertainty to 0.748 at 10% uncertainty, while in the converter problem it remained near 0.50 for all cases. Average simulation times were also compared to evaluate the trade-off between accuracy and computational cost. Results show that the influence of simulation uncertainty is strongly problem-dependent. In the neutron moderator case, higher uncertainties led to exaggerated objective sensitivities and distorted Pareto-fronts, reducing normalized hypervolume. In contrast, the ion-to-neutron converter task was less affected—low-fidelity simulations produced results similar to those from high-fidelity data. These findings suggest that a fixed-fidelity approach is not optimal. Surrogate models can recover the Pareto-front under noisy conditions, and multi-fidelity studies help identify suitable uncertainty levels for each problem to balance efficiency and accuracy.

07 ISOTOPE AND RADIATION SOURCES↗

Comparison of Mutual Awareness in Analog vs. Digital Control Rooms

Control rooms in nuclear power plants are complex, collaborative working environments rife with potential for human error. As control rooms evolve from analog to digital interface environments, crew communication strategies must change as well. Operators in the analog control room operate the plant and communicate with each other with the help of control boards with large control panels, meters, and switches. Reactor operators could choose a particular set of controls on the particular control board which corresponds to the part of the system of interest. Visual display units (VDU), which became a fixture in the control rooms with the shift to digital human-machine interfaces (HMI), bring benefits for safety and flexibility combining information from various sources. With the increase in automation and the use of digital HMIs operators received their personal sitting workstations where they are able to navigate and operate the plant. The amount of information increased as well as the complexity of monitoring and analyzing the system states. Also computerized systems cause operators to get absorbed by their personal screens and reduce interaction between the crew members. Therefore, the collaboration and coordination of task demands requires vigilance and mutual awareness. The level of automation has an influence on the level of mutual awareness experienced by operators in the control rooms. Teams function to carry out highly interdependent tasks, requiring synthesis and sharing of information to achieve common goals. Improving the performance of the team necessitates the operators to focus on the system, the surrounding environment, and situational awareness about the system states. Collaboration of team members is critical when employing the digital operating systems as the acute awareness of the overall progress of the group and individual activities of the operators drives the team to the desired end-states of the plant operations. Out-of-the loop (OOTL) performance problems can be referred to as the lack of supervisory control, system monitoring, and information processing in the digital HMIs. Under some circumstances Senior Reactor Operators (SRO) struggle to follow the actions of other Reactor Operators (RO) because with the new digital interfaces SROs lose track of how the procedures are carried out by ROs, which results in the loss of three way communication. Mutual awareness plays a significant role in keeping the SROs in the loop of plant operations. This paper will investigate, through literature review and expert interviews, the impact and human errors attributed to the increasing complexity of new digital main control rooms. Comparison of the new digital interfaces with the analog interfaces in nuclear power plants has the potential to shed light on increasing mutual awareness and three way communications between the SROs and ROs. Further, identification of the human errors and human actions can provide beneficial information, suggesting significant and critical improvements that can be implemented in the main control rooms to increase safety and reliability of new technology. Additionally, insights on mutual awareness for analog vs. digital control rooms can serve to improve human reliability.

99 GENERAL AND MISCELLANEOUS↗