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DOE OSTI2022

CTF Validation and Verification: Version 4.3

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) analysis. It uses a two-fluid, three-field (i.e., fluid film, fluid drops, and vapor) modeling approach. Both subchannel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently became the CTF. One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model—rod bundle geometries with operating conditions that are representative of prototypical pressurized water reactor (PWR)s and boiling water reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

CTF Validation and Verification: Version 4.4

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Applications of Alternate Actinide Calibration on Inductively Coupled Plasma Mass Spectrometry Analysis of H-Canyon Highly Enriched Uranium Legacy Material at the Savannah River Site

Alternate Actinide Calibration is beneficial for calibration using lower activity standards • ICP-MS and ICP-OES are valid complementary methods for U analysis • Recently procured Agilent 8900 ICP-QQQ-MS in radiological buffer area –installation in progress • Helium (kinetic energy discrimination) can be used for reducing polyatomic interferences • Installing hydrogen and oxygen (reaction gases) on 8900 ICP-MS systems to improve LODs of several challenging analytes

Jones, Mark A.↗

DOE OSTI2023

Deployment of Gaussian Surrogate Model for Ad-Hoc Adjustments to Elastic Scattering Angular Distributions [Slides]

This presentation is on the deployment of gaussian surrogate model for ad-hoc adjustments to elastic scattering angular distributions. Discussed throughout the presentation is motivation for this lecture. Specifically, the gaussian surrogate models, validation of method with Pb-208, and the application on Be-9 are highlighted. The presentation concludes with a summary.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Applications of Alternate Actinide Calibration on Inductively Coupled Plasma Mass Spectrometry (ICPMS) Analysis of H-Canyon Highly Enriched Uranium Legacy Material at the Savannah River Site (SRS)

The Savannah River National Laboratory (SRNL) uses Inductively Coupled Plasma Mass Spectrometry (ICPMS) to support numerous programs at the Savannah River Site (SRS). As part of an objective to prepare high assay low enriched uranium (HALEU), the SRS H-Canyon needed analysis of legacy uranyl nitrate that is stored at its Outside Facilities (HOF). With the application of a standard practice for alternate actinide calibration on ICP-MS, SRNL has successfully demonstrated its capability to characterize the uranium/actinide composition of the HOF tanks that are intended for consolidation prior to preparation of the HALEU. A comparison of the uranium analytical results between recently upgraded SRNL ICP-MS and Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) instrumentation shows the alternate actinide calibration is a valid complementary method when used in conjunction with other analytical techniques (Davies-Gray Potentiometric Titration). The methods, instrumentation, and ongoing developments on ICP-MS at SRNL will be discussed.

Jones, Mark A.↗

DOE OSTI2024

Detecting Neutrons in MicroBooNE

A significant challenge in measurements of neutrino oscillations is reconstructing the incoming neutrino energies. While modern fully-active tracking calorimeters such as liquid argon time projection chambers in principle allow the measurement of all final state particles above some detection threshold, undetected neutrons remain a considerable source of missing energy with little to no data constraining their production rates and kinematics. We present the first demonstration of tagging neutrino-induced neutrons in liquid argon time projection chambers using secondary protons emitted from neutron-argon interactions in the MicroBooNE detector. We describe the method developed to identify neutrino-induced neutrons and demonstrate its performance using neutrons produced in muon-neutrino charged current interactions. The method is validated using a small subset of MicroBooNE's total dataset. The selection yields a sample with $60\%$ of selected tracks corresponding to neutron-induced secondary protons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Automated AI-driven Molecular Design for Therapeutic Discovery

In recent years, artificial intelligence and machine learning (AI/ML) approaches have revolutionized the process of designing new therapeutics, enabling scientists to rapidly respond to emerging threats from various pathogens. A prime example is the SARS-CoV-2 main protease, a key target for the development of antiviral inhibitors. In this study, we employed a novel, integrated approach that combines AI-driven iterative design of inhibitor candidates, screening based on physio-chemical properties and toxicity, physics-based computational modeling of protein-inhibitor interactions, and AI-assisted analysis of Native MS biophysical assay and characterization of designed candidates. Our deep learning 3D-scaffold model, which uses an input scaffold as a starting point, generated tens of thousands of compounds while preserving the key scaffold. To optimize these candidates, we calculated a comprehensive set of 136 descriptors, including both 2D and 3D molecular features, for compounds targeting the SARS-CoV-2 Main protease (Mpro) and a neurodegenerative disease-associated protein, cyclophilin (Cyp). The generated compounds were initially filtered based on their properties and then ranked according to their predicted binding affinity using our automated modeling and ML methods. Experimental validation of the Mpro candidates showing inhibitory activity demonstrates that our workflow can expedite the therapeutic discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Southwest Regional Partnership on Carbon Sequestration: Phase III (Final Scientific/Technical Report)

The Southwest Regional Partnership on Carbon Sequestration (SWP) is one of 7 regional partnerships formed in 2003 under the U.S. Department of Energy’s (DOE) Regional Carbon Sequestration Partnerships (RCSPs) initiative. The overall purpose of the initiative was to help determine and implement the technology, infrastructure, and regulations most appropriate to promote carbon storage in different regions of the country. Covering Arizona, Colorado, New Mexico, Oklahoma, Utah, and parts of Texas, Wyoming, and Kansas, the SWP evaluated regional carbon storage and utilization potential and focused on technologies and sites that could complement the region’s strong position in energy production. The project progressed through three phases: • Phase I (2003–2005): Characterized regional geologic formations and CO 2 sources, assessed sequestration potential, and identified pilot test sites. • Phase II (2005–2013): Conducted small-scale field tests to validate sequestration methods, including geologic and terrestrial projects. • Phase III (2008–2022): Demonstrated large-scale CO 2 injection at a commercial oil field to test monitoring, verification, and long-term storage strategies. This report covers Phase III. The final project site, the Farnsworth Unit (FWU) in Texas, provided real-world testing of reservoir characterization, monitoring, and risk evaluation tools and processes that could be used in any commercial scale carbon capture, utilization, and storage (CCUS) project. Extensive data collection and analysis helped refine best practices for reservoir characterization, injection monitoring, and storage verification. The SWP contributed to national databases, DOE best practice manuals, and regional geological assessments to support future sequestration efforts. Key lessons learned include the importance of robust data management, strategic site selection, regulatory navigation, and effective industry collaboration. The project’s findings will inform ongoing and future carbon storage initiatives. Task 1 (Regional Characterization) • The SWP continued to participate in national outreach efforts and NATCARB. • The SWP evaluated multiple potential sites before selecting the FWU as the primary field test location. Task 2 (Public Outreach and Education) • The SWP contributed to national databases, DOE best practice manuals, and regional geological assessments to support future sequestration efforts. Task 3 (Permitting and Regulatory Compliance) • The SWP ensured compliance with federal and state regulations, including National Environmental Policy Act (NEPA) requirements. • The SWP obtained all necessary permits for drilling, injection, and monitoring activities. Task 4 (Site Characterization and Planning) • The SWP developed work plans for four key activities: characterization, simulation, monitoring and verification, and risk evaluation. • The SWP collected and synthesized legacy data from multiple sources to build initial static geological models and dynamic reservoir models demonstrating project feasibility. • The SWP conducted an initial risk evaluation and developed mitigation plans. Task 5 (Field Operations and Data Collection) • The SWP drilled, logged, and cored three characterization wells to gather critical subsurface data. • The SWP conducted multiple geophysical surveys, including 3D seismic, crosswell seismic, and vertical seismic profiling, to improve reservoir characterization. Task 6 (Monitoring and Verification) • The SWP performed extensive geological characterization using data from characterization wells and seismic surveys. • The SWP established a surface monitoring network to track CO 2 flux in soil gas, groundwater chemistry, and near-surface atmospheric CO 2 levels. • The SWP built and refined reservoir models to study the effects of relative permeability on simulation behavior and improve calibration with experimental data. Task 7 (Risk Assessment and Model Refinement) • The SWP conducted multiple studies to evaluate reservoir integrity, predict CO 2 plume behavior and improve predictive modeling capabilities. • The SWP refined geological models and used them to enhance the accuracy of simulation models. • The SWP continued quantitative risk assessment of top-ranked risks and strengthened the link between qualitative and quantitative risk methodologies.

02 PETROLEUM↗

DOE OSTI2025

A simplified approach for creep damage and remaining life calculation for materials surveillance in advanced reactors

High temperature reactor materials will experience a combination of mechanical degradation caused by creep and fatigue and environmental degradation caused by neutron irradiation and, in some cases, exposure to corrosive coolants. A materials surveillance program is one option for ensuring the safe, reliable operation of key reactor components under these conditions. Such a program would monitor the degradation in key material properties over time, using this data to predict how changes in the material properties affect components performance. This could then be used to make plant operational decisions and support eventual plant license extensions. Past work de-scribes such a material surveillance program based on passively actuated mechanical test articles that impose creep-fatigue type loading on test materials driven only by changes in temperature, for example those experienced by components under standard operating cycles. This report focuses on two aspects of the proposed material surveillance program: how to design the test articles to mimic the mechanical response of the corresponding component and how to use ex-situ test data to deter-mine the amount of damaged experienced by the test article (and hence the corresponding compo-nent) in service. Specifically, this report derives and validated simplified methods for both tasks, replacing earlier, more complicated approaches based on simulating the test article response and finding the best specimen design or current damage via complex numerical optimization. The sim-plified methods for each task developed here can be implemented in spreadsheet software and are simple enough for practical use in future operating plants. This report derives the methods (one for sizing and two options for damage inference), verifies the simplified approaches versus more so-phisticated methods, and compares the results of applying the simplified methods to previous re-sults using the complex numerical optimization approach. The report also provides a worked sam-pled problem applying the simplified techniques to a realistic high temperature reactor component.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

NMF-Based Anomaly Detection in CMS 2D Tracking Occupancy Histograms

The CMS experiment relies on Data Quality Monitoring (DQM) to ensure that recorded collision data are suitable for physics analysis. During LHC Run 3, each run contains many lumisections and tracking monitoring elements, making offline inspection challenging, especially for localized detector effects that may appear only for short periods of time. This poster presents an unsupervised machine-learning approach to identify anomalous lumisections in CMS tracking occupancy histograms using Non-Negative Matrix Factorization (NMF). The workflow uses offline CMS DQMIO tracking histograms retrieved with the CMS DIALS API and organized as two-dimensional occupancy maps for each lumisection. After selecting stable lumisections, the occupancy maps are normalized and arranged into a non-negative data matrix. The NMF model learns a compact set of basis patterns describing normal tracking occupancy. Each lumisection is then reconstructed from these learned components, and the reconstruction error is used as an anomaly score. Large residuals indicate occupancy patterns that deviate from normal detector behavior and are flagged for further inspection. This NMF-based approach provides a fast and interpretable way to flag lumisections whose tracking occupancy patterns differ from normal detector behavior. Preliminary studies show sensitivity to known tracking anomalies, and ongoing work is focused on validating the method across additional Run 3 Pixel and Strip detector issues.

Rodríguez Ramos, Iliomar [Puerto Rico U., Mayaguez↗

DOE OSTI2021

Predicting Metabolic Reaction Networks with Perturbation-Theory Machine Learning (PTML) Models

Background: Checking the connectivity (structure) of complex Metabolic Reaction Networks(MRNs) models proposed for new microorganisms with promising properties is an importantgoal for chemical biology. Objective: In principle, we can perform a hand-on checking (Manual Curation). However, this is achallenging task due to the high number of combinations of pairs of nodes (possible metabolic reactions). Results: The CPTML linear model obtained using the LDA algorithm is able to discriminate nodes(metabolites) with the correct assignation of reactions from incorrect nodes with values of accuracy,specificity, and sensitivity in the range of 85-100% in both training and external validation dataseries. Methods: In this work, we used Combinatorial Perturbation Theory and Machine Learning techniquesto seek a CPTML model for MRNs >40 organisms compiled by Barabasis’ group. First, wequantified the local structure of a very large set of nodes in each MRN using a new class of node indexcalled Markov linear indices fk. Next, we calculated CPT operators for 150000 combinationsof query and reference nodes of MRNs. Last, we used these CPT operators as inputs of differentML algorithms. Conclusion: Meanwhile, PTML models based on Bayesian network, J48-Decision Tree and RandomForest algorithms were identified as the three best non-linear models with accuracy greaterthan 97.5%. The present work opens the door to the study of MRNs of multiple organisms usingPTML models.

Pharmacology & Pharmacy↗

DOE OSTI2023

Electric Vehicle Charging Management in Smart Energy Communities to Increase Renewable Energy Hosting Capacity

Abnormal climates due to global warming have emerged as a big concern in the global community. To mitigate climate change and achieve sustainability, distributed energy resources (DERs), including solar and wind, have been recently deployed in power systems. As the penetration level of DERs has increased, however, it caused a multitude of issues in the power systems, such as voltage fluctuation in the distribution network limiting renewable hosting capacity. On the other hand, the electric vehicle (EV) industry is rapidly growing to facilitate the transition to a carbon-neutral community, illuminating the potential of EVs as a flexible grid asset to mitigate some of the issues and improve grid operation, if properly exploited. To explore the potential of EVs, this paper proposes an EV scheduling strategy. By using an optimal EV charging scheduling proposed, distribution system operators (DSOs) can minimize their operating costs and stably operate the system with a high level of DERs. To validate the method, a modified IEEE 33-bus system with DERs is developed. The case study shows the proposed scheduling strategizes EV charging to reduce the cost of PV curtailment. In the study, the method outperforms the renewable-only case with curtailment by 4.97% in DSO cost. It also demonstrates its potential to increase the renewable hosting capacity by harmonizing EV charging with renewables.

ADVANCED PROPULSION SYSTEMS,POWER TRANSMISSION AND↗

DOE OSTI2022

Simultaneous Forward-Backward Prony Estimation

Power system dynamic stability can be evaluated through the analysis of transient oscillations that occur following significant system events. One of the earliest methods for this type of study is Prony analysis, which estimates the system's electromechanical modes. While previous studies have highlighted advantages of performing Prony analysis on data in the forward and backward directions, the proposed method does so simultaneously. As a result, signal poles corresponding to electromechanical modes can be distinguished from spurious poles more reliably. The method also produces a single mode estimate, where independent application in the forward and backward directions would produce two estimates for each mode. The method is validated using simulated and measured power system data.

Follum, James D.↗

DOE OSTI2022

Time Delay of Wide Area Damping Control in Urban Power Grid: Model-Based Analysis and Data-Driven Compensation

Due to the rapid development of economies, large urban cities consume an increasing amount of energy and have a higher requirement for power quality. Voltage source converter based high voltage direct current (VSC-HVDC) is a promising device to transmit clean power from remote regions to urban power systems, while also providing wide area damping control (WADC) for frequency stabilization. However, the time-delay naturally existing in the VSC-HVDC system may degrade the performance of WADC and even result in instability. To address this issue, this paper develops a time-delay correction control strategy for VSC-HVDC damping control in urban power grids. First, a small signal model of WADC is built to analyze the negative impacts of time delay. Then, a data-driven approach is proposed to compensate for the inherent time delay in VSC-HVDC damping control. The extensive training data will be generated under various disturbances. After offline training, the long short-term memory network (LSTM) can be implemented online to predict the actual frequency deviation based on real-time measurements. Finally, the proposed method is validated through MATLAB-Simulink in a two-area four-machine system. The results indicate that the data-driven compensation has a strong generalization ability for random delay time constants and can improve the performance of WADC significantly.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Characterizing the Reproducibility of Noisy Quantum Circuits

The ability of a quantum computer to reproduce or replicate the results of a quantum circuit is a key concern for verifying and validating applications of quantum computing. Statistical variations in circuit outcomes that arise from ill-characterized fluctuations in device noise may lead to computational errors and irreproducible results. While device characterization offers a direct assessment of noise, an outstanding concern is how such metrics bound the reproducibility of a given quantum circuit. Here, we first directly assess the reproducibility of a noisy quantum circuit, in terms of the Hellinger distance between the computational results, and then we show that device characterization offers an analytic bound on the observed variability. We validate the method using an ensemble of single qubit test circuits, executed on a superconducting transmon processor with well-characterized readout and gate error rates. The resulting description for circuit reproducibility, in terms of a composite device parameter, is confirmed to define an upper bound on the observed Hellinger distance, across the variable test circuits. This predictive correlation between circuit outcomes and device characterization offers an efficient method for assessing the reproducibility of noisy quantum circuits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

A Qualitative Strategy for Fusion of Physics into Empirical Models for Process Anomaly Detection

To facilitate the automated online monitoring of power plants, a systematic and qualitative strategy for anomaly detection is presented. This strategy is essential to provide credible reasoning on why and when an empirical versus hybrid (i.e., physics-supported) approach should be used and to determine the ideal mix of these two approaches for a defined anomaly detection scope. Empirical methods are usually based on pattern, statistical, and causal inference. Hybrid methods include the use of physics models to train and test data methods, reduce data dimensionality, reduce data-model complexity, augment data, and reduce empirical uncertainty; hybrid methods also include the use of data to tune physics models. The presented strategy is driven by key decision points related to data relevance, simple modeling feasibility, data inference, physics-modeling value, data dimensionality, physics knowledge, method of validation, performance, data availability, and suitability for training and testing, cause-effect, entropy inference, and model fitting. The strategy is demonstrated through a pilot use case for the application of anomaly detection to capture a valve packing leak at the high-pressure coolant injection system of a nuclear power plant.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Estimating and Calibrating DER Model Parameters Using Levenberg–Marquardt Algorithm in Renewable Rich Power Grid

The proliferation of inverter-based distributed energy resources (IBDERs) has increased the number of control variables and dynamic interactions, leading to new grid control challenges. For stability analysis and designing appropriate protection controls, it is important that IBDER models are accurate. This paper focuses on the accurate estimation and parameter calibration of DER_A, a recently proposed aggregated IBDER model. In particular, we focus on the parameters of the reactive power–voltage regulation module. We formulate the problem of parameter tuning as a non-linear least square minimization problem and solve it using the Levenberg–Marquardt (LM) method. The LM method is primarily chosen due to its flexibility in adaptively selecting between the steepest descent and Gauss–Newton methods through a damping parameter. The LM approach is used to minimize the error between the actual measurements and the estimated response of the model. Further, the computational challenges posed by the numerical calculation of the Jacobian are tackled using a quasi-Newton root-finding approach. The proposed method is validated on a real feeder model in the northeastern part of the United States. The feeder is modeled in OpenDSS and the measurements thus obtained are fed to the DER_A model for calibration. The simulation results indicate that our approach is able to successfully calibrate the relevant model parameters quickly and with high accuracy, with a total sum of square error of 3.57 × 10 –7 .

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Higher Compact Multiple Occurrence around Metal-poor M-dwarfs and Late-K-dwarfs

The planet–metallicity correlation serves as a potential link between exoplanet systems as we observe them today and the effects of bulk composition on the planet formation process. Many observers have noted a tendency for Jovian planets to form around stars with higher metallicities; however, there is no consensus on a trend for smaller planets. Here, we investigate the planet–metallicity correlation for rocky planets in single- and multi-planet systems around Kepler M-dwarf and late-K-dwarf stars. Due to molecular blanketing and the dim nature of these low-mass stars, it is difficult to make direct elemental abundance measurements via spectroscopy. We instead use a combination of accurate and uniformly measured parallaxes and photometry to obtain relative metallicities and validate this method with a subsample of spectroscopically determined metallicities. We use the Kolmogorov–Smirnov (K-S) test, Mann–Whitney U-test, and Anderson–Darling (AD) test to compare the compact multiple planetary systems with single-transiting planet systems and systems with no detected transiting planets. We find that the compact multiple planetary systems are derived from a statistically more metal-poor population, with a p-value of 0.015 in the K-S test, a p-value of 0.005 in the Mann–Whitney U-test, and a value of 2.574 in the AD test statistic, which exceeds the derived threshold for significance by a factor of 25. We conclude that metallicity plays a significant role in determining the architecture of rocky planet systems. Compact multiples either form more readily, or are more likely to survive on gigayear timescales, around metal-poor stars.

47 OTHER INSTRUMENTATION↗