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Risk Importance Ranking of Fire Data Parameters to Enhance Fire PRA Model Realism

Fire is historically and analytically a significant contributor to nuclear power plant risk. The level of fire risk and the methods, tools and data for modeling this risk is highly debated by experts. One area of debate is the input data used in fire modeling and how to deal with this data’s high uncertainty. This report outlines initial work performed for determining the key parameters causing this uncertainty and how it propagates into nuclear power plant models. This research paves the way for the development of methods to reduce fire data uncertainty used in modeling. The Nuclear Regulatory Commission has mandated that nuclear power plants perform fire risk modeling. However, there are several issues with the current risk modeling implementation that affect the results. Approved modeling methods can be overly conservative and often do not match plant experience. Also, the data used in the modeling can have high uncertainties and is influenced by expert judgement. To evaluate input data uncertainty, researchers performed an initial review of several fire experiments done at Sandia National Laboratories. Uncertainties for fire data can come from many sources, such as experiment design constraints, environmental conditions, or other plant-specific aspects. There are many different significant and insignificant parameters driving the uncertainty. Additionally, the uncertainty of the different input data used in the fire modeling could have a significant or insignificant effect on the entire plant risk. A four-step methodology was developed to perform Integrated Probabilistic Risk Assessment Importance Ranking. A demonstration case using these steps was set up and three of the four steps were completed in fiscal year (FY) 2019 and the fourth step done FY 2020. These steps are: 1. The qualitative analysis of potential sources was conducted with the following items identified for the demonstration. • Maximum heat release rate • Time to maximum heat release rate • Duration of max heat release rate • Time to decay • Thermal conductivity of concrete • Specific heat of concrete • Density of concrete • Cable jacket thickness 2. A quantitative characterization of dominant sources of uncertainty was performed. A list of distributions and determined values of the dominant sources is shown in Appendix A. 3. A quantitative screening of the potential sources of uncertainty using Morris Elementary Effects Analysis was completed. An experimental model using the physics-based fire modeling tool Fire Dynamics Simulator was developed and coupled with the Risk Analysis Virtual Environment. The Morris analysis identified at least two parameters that can be eliminated as significant contributors (specific heat of concrete and cable jacket thickness). 4. Global importance measure (Global IM) analysis to generate a comprehensive ranking based on their influence on the plant risk. In this research, a moment-independent Global IM is used since it can address (a) uncertainty in the input parameters of the fire model, (b) uncertainty in the risk outputs, and (c) non-linearity and interactions among input parameters in the fire model, more accurately than the correlation-based and variance-based global methods. The observations from the research showed that, depending on the initial and boundary conditions of the fire scenarios, fire-induced damage could have a very small probability and could be dominated by the tail of the uncertainty distribution; hence, the accuracy of the correlation-based and variance-based methods is questionable. The moment-independent Global IM analysis in this research provides a better understanding of how experimental uncertainty data affects industry’s plant models and where improvements in that data will have the largest benefit for improving fire modeling accuracy in causing core damage. Among the five unscreened parameters obtained from the Morris EE analysis, the Global IM analysis results for the case study indicated that max heat release rate and fire location are the most important parameters. The report also outlines benefits of using a unified computational platform that integrates the underlying simulations (e.g., a fire progression model), quantitative screening (using the Morris EE method), and the Global IM analysis. A unified platform can (i) facilitate the ranking of input parameters considering multiple key fire scenarios simultaneously, rather than considering one scenario at a time, (ii) contribute to more explicit and accurate treatment of dependencies at multiple levels of Fire PRA, (iii) facilitate the sampling-based uncertainty quantification for Fire PRA, and (iv) help generating both “industry-wide” and "plant-specific" ranking of uncertainty sources in Fire PRA. Future research should be done to include additional parameters such as detection/suppression or cable fire spread. Adding a PRA software such as SAPHIRE to the RAVEN platform would help with plant model integration and improve treatment of fire-induced dependency. The I-PRA risk importance ranking methodology offered in this report can provide valuable information for efficiently (a) enhancing the realism of Fire PRA for existing plants and (b) supporting the development of Dynamic Fire PRA for advanced reactors and new plants.

97 MATHEMATICS AND COMPUTING↗

Seismic monitoring of CO 2 geosequestration using multi-well 4D DAS VSP: Stage 3 of the CO2CRC Otway project

An important part of any CO 2 geosequestration project is to ensure CO 2 containment and conformance in the subsurface. This is generally done by implementing a comprehensive, risk-based Measurement, Monitoring and Verification plan, a key element of which is active time-lapse seismic monitoring. However, high cost and environmental impact of the standard surface seismic monitoring dictate the need for a cost-effective and environmentally friendly alternative. An opportunity to develop such method emerges with advances in distributed acoustic sensing (DAS) technology, which turns an optical fibre into a seismic sensor with dense spatial sampling. DAS can be permanently deployed in multiple wells across the geosequestration site providing a robust and non-intrusive network of seismic receivers. This approach was developed and tested in the CO2CRC Otway project, where injection of 15 kt of CO 2 at 1.5 km depth was monitored with a 4D vertical seismic profiling (VSP) using five borehole DAS arrays and mobile vibroseis sources. The 4D DAS VSP in each of the five wells provides broadly consistent images of the CO 2 plume with some differences due to different illumination of the target horizon, lateral variation of velocities, and seismic anisotropy. When the newly injected CO 2 reaches a CO 2 plume created as a result of an earlier injection into the same formation ~600 m updip, 4D DAS VSP shows a change in reflectivity in that area and beyond. Furthermore, this shows a potential of 4D DAS VSP for monitoring gas injection into gas-saturated reservoirs.

58 GEOSCIENCES↗

Land Resources for Wind Energy Development Requires Regionalized Characterizations

Estimates of the land area occupied by wind energy differ by orders of magnitude due to data scarcity and inconsistent methodology. Here, we developed a method that combines machine learning-based imagery analysis and geographic information systems and examined the land area of 318 wind farms (15,871 turbines) in the U.S. portion of the Western Interconnection. We found that prior land use and human modification in the project area are critical for land-use efficiency and land transformation of wind projects. Projects developed in areas with little human modification have a land-use efficiency of 63.8 ± 8.9 W/m 2 (mean ±95% confidence interval) and a land transformation of 0.24 ± 0.07 m 2 /MWh, while values for projects in areas with high human modification are 447 ± 49.4 W/m 2 and 0.05 ± 0.01 m 2 /MWh, respectively. We show that land resources for wind can be quantified consistently with our replicable method, a method that obviates >99% of the workload using machine learning. To quantify the peripheral impact of a turbine, buffered geometry can be used as a proxy for measuring land resources and metrics when a large enough impact radius is assumed (e.g., >4 times the rotor diameter). Our analysis provides a necessary first step toward regionalized impact assessment and improved comparisons of energy alternatives.

17 WIND ENERGY↗

Optimal economic operation of liquid petroleum products pipeline systems

The majority of overland transport needs for crude petroleum and refined petroleum products are met using pipelines. Numerous studies have developed optimization methods for design of these systems in order to minimize construction costs while meeting capacity requirements. Here, we formulate problems to optimize the operations of existing single liquid commodity pipeline systems subject to physical flow and pump engineering constraints. The objectives are to maximize the economic value created for users of the system and to minimize operating costs. We present a general computational method for this class of continuous, non-convex nonlinear programs, and examine the use of pump operating settings and flow allocations as decision variables. Furthermore, the approach is applied to compute optimal operating regimes and perform engineering economic sensitivity analyses for a case study of a crude oil pipeline developed using publicly available data.

02 PETROLEUM↗

Use of Direct Optical Heterodyning for Measuring Hardness by the Leeb Method

In this paper, we describe a portable system for measuring the indenter velocity in hardness meters implemented according to the Leeb method. The developed system is a fiber interferometer, in which a radiation source is a semiconductor laser with a wavelength of 1550 nm. The presented experimental results confirm the ability of the system to measure indenter velocities with an uncertainty of 0.001 m/s, which satisfies the requirements of the standards for this method of measuring hardness.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Adapting Traditional Hazards Analysis Methods to Address Cyber Risks

Traditional hazards analysis (HA) methods, originally developed to address physical and operational risks, often fall short when it comes to identifying and mitigating cyber threats. These cyber threats pose unique and evolving risks to critical infrastructure and industrial control systems (ICS). This report explores the integration of Cyber-Informed Engineering (CIE) principles into existing HA methods to enhance their ability to address cyber-induced risks. CIE provides organizations with a practical, cost-effective approach to closing the gap between traditional HA methods and the need for cyber risk mitigation. By leveraging existing safety processes and controls, CIE allows users to examine and mitigate cyber vulnerabilities without overhauling existing HA methods. This report identifies areas where HA and CIE naturally align and where their approaches diverge. It emphasizes how CIE principles can be used to adapt HA methods, broadening their scope to include cyber risks and enabling the mitigation of cyber- induced impacts alongside traditional hazards and failure scenarios. This report examines how CIE can be applied across various HA methods—such as Hazard and Operability Studies (HAZOP), Probabilistic Risk Assessment (PRA), Failure Modes and Effects Analysis (FMEA), Systems-Theoretic Process Analysis (STPA), Hazard and Consequence Analysis for Digital Systems (HAZCADS), and Layers of Protection Analysis (LOPA). It provides strategies for integrating CIE to strengthen the identification, assessment, and mitigation of cyber-induced risks. The findings offer a structured entry point for organizations to embed CIE concepts into hazards and safety analyses, as well as broader engineering processes, ultimately supporting the design and operation of a more resilient infrastructure.

42 ENGINEERING↗

Adapting Traditional Hazards Analysis Methods to Address Cyber Risks

Traditional hazards analysis (HA) methods, originally developed to address physical and operational risks, often fall short when it comes to identifying and mitigating cyber threats. These cyber threats pose unique and evolving risks to critical infrastructure and industrial control systems (ICS). This report explores the integration of Cyber-Informed Engineering (CIE) principles into existing HA methods to enhance their ability to address cyber-induced risks. CIE provides organizations with a practical, cost-effective approach to closing the gap between traditional HA methods and the need for cyber risk mitigation. By leveraging existing safety processes and controls, CIE allows users to examine and mitigate cyber vulnerabilities without overhauling existing HA methods. This report identifies areas where HA and CIE naturally align and where their approaches diverge. It emphasizes how CIE principles can be used to adapt HA methods, broadening their scope to include cyber risks and enabling the mitigation of cyber- induced impacts alongside traditional hazards and failure scenarios. This report examines how CIE can be applied across various HA methods—such as Hazard and Operability Studies (HAZOP), Probabilistic Risk Assessment (PRA), Failure Modes and Effects Analysis (FMEA), Systems-Theoretic Process Analysis (STPA), Hazard and Consequence Analysis for Digital Systems (HAZCADS), and Layers of Protection Analysis (LOPA). It provides strategies for integrating CIE to strengthen the identification, assessment, and mitigation of cyber-induced risks. The findings offer a structured entry point for organizations to embed CIE concepts into hazards and safety analyses, as well as broader engineering processes, ultimately supporting the design and operation of a more resilient infrastructure.

42 - ENGINEERING↗

Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity

Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential treatment for COVID-19. Masitinib acts as a broad-spectrum inhibitor for human coronaviruses, including SARS-CoV-2 and several of its variants. In this work, we rely on atomistic molecular dynamics simulations with advanced sampling methods to develop a deeper understanding of masitinib’s mechanism of M pro inhibition. To improve the inhibitory efficiency and to increase the ligand selectivity for the viral target, we determined the minimal portion of the molecule (fragment) that is responsible for most of the interactions that arise within the masitinib-Mpro complex. We found that masitinib forms highly stable and specific H-bond interactions with Mpro through its pyridine and aminothiazole rings. Importantly, the interaction with His 163 is a key anchoring point of the inhibitor, and its perturbation leads to ligand unbinding within nanoseconds. Based on these observations, a small library of rationally designed masitinib derivatives (M1–M5) was proposed. Our results show increased inhibitory efficiency and highly reduced cytotoxicity for the M3 and M4 derivatives compared to masitinib.

60 APPLIED LIFE SCIENCES↗

Use of Longitudinal Serum Analysis and Machine Learning to Develop a Classifier for Cancer Early Detection

Early detection of solid tumors through a simple screening process, such as the proteomic analysis of biofluids, has the potential to significantly alter the management and outcomes of cancers. The application of advanced targeted proteomics measurements and data analysis strategies to uniformly collected serum or plasma samples would enable longitudinal studies of cancer risk, progression, and response to therapy that have the potential to significantly reduce cancer burden in general. In this article, we describe a generalizable workflow combining robust, multiplexed targeted proteomics measurements applied to longitudinal samples from the Department of Defense Serum Repository with a Random Forest machine learning method for developing and initially evaluating the performance of candidate biomarker panels for early detection of cancers. The effectiveness of this approach was demonstrated in a cohort of 175 head and neck squamous cell carcinoma patients. The outlined protocols include methods for sample preparation, instrument analysis, and data analysis and interpretation using this workflow.

Longitudinal analysis, machine learning, cancer, e↗

An Internal Digital Image Correlation Technique for High-Strain Rate Dynamic Experiments

Full-field, quantitative visualization techniques, such as digital image correlation (DIC), have unlocked vast opportunities for experimental mechanics. However, DIC has traditionally been a surface measurement technique, and has not been extended to perform measurements on the interior of specimens for dynamic, full-scale laboratory experiments. This limitation restricts the scope of physics which can be investigated through DIC measurements, especially in the context of heterogeneous materials. The focus of this study is to develop a method for performing internal DIC measurements in dynamic experiments. The aim is to demonstrate its feasibility and accuracy across a range of stresses (up to 650 MPa), strain rates (10 3 - 10 6 s -1 ), and high-strain rate loading conditions (e.g., ramped and shock wave loading). Internal DIC is developed based on the concept of applying a speckle pattern at an inner-plane of a transparent specimen. The high-speed imaging configuration is coupled to the traditional dynamic experimental setups, and is focused on the internal speckle pattern. During the experiment, while the sample deforms dynamically, in-plane, two-dimensional deformations are measured via correlation of the internal speckle pattern. In this study, the viability and accuracy of the internal DIC technique is demonstrated for split-Hopkinson (Kolsky) pressure bar (SHPB) and plate impact experiments. The internal DIC experimental technique is successfully demonstrated in both the SHPB and plate impact experiments. In the SHPB setting, the accuracy of the technique is excellent throughout the deformation regime, with measurement noise of approximately 0.2% strain. In the case of plate impact experiments, the technique performs well, with error and measurement noise of 1% strain. The internal DIC technique has been developed and demonstrated to work well for full-scale dynamic high-strain rate and shock laboratory experiments, and the accuracy is quantified. Here, the technique can aid in investigating the physics and mechanics of the dynamic behavior of materials, including local deformation fields around dynamically loaded material heterogeneities.

36 MATERIALS SCIENCE↗

Probing the consistency of cosmological contours for supernova cosmology

As the scale of cosmological surveys increases, so does the complexity in the analyses. This complexity can often make it difficult to derive the underlying principles, necessitating statistically rigorous testing to ensure the results of an analysis are consistent and reasonable. This is particularly important in multi-probe cosmological analyses like those used in the Dark Energy Survey (DES) and the upcoming Legacy Survey of Space and Time, where accurate uncertainties are vital. In this paper, we present a statistically rigorous method to test the consistency of contours produced in these analyses and apply this method to the Pippin cosmological pipeline used for type Ia supernova cosmology with the DES. We make use of the Neyman construction, a frequentist methodology that leverages extensive simulations to calculate confidence intervals, to perform this consistency check. A true Neyman construction is too computationally expensive for supernova cosmology, so we develop a method for approximating a Neyman construction with far fewer simulations. We find that for a simulated dataset, the 68% contour reported by the Pippin pipeline and the 68% confidence region produced by our approximate Neyman construction differ by less than a percent near the input cosmology; however, they show more significant differences far from the input cosmology, with a maximal difference of 0.05 in $Ω$ M and 0.07 in w. In conclusion, this divergence is most impactful for analyses of cosmological tensions, but its impact is mitigated when combining supernovae with other cross-cutting cosmological probes, such as the cosmic microwave background.

79 ASTRONOMY AND ASTROPHYSICS↗

Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials: Part II Resveratrol Exemplar

This SAND report summarizes work supported by an Engineering Sciences Research Foundation (ESRF) Lab Directed Research and Development (LDRD) project entitled “Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials.” This SAND report is written in two parts with Part 1 discusses recrystallization of our explosive exemplar and Part 2 summarizing our work with recrystallization of resveratrol. We have studied resveratrol recrystallization with a multiscale approach combining experiments, modeling and simulation. At the single crystal scale, microscopy experiments illuminate crystal time-dependent growth rates using advanced image analysis. Bench scale experiments were carried out to look at growth of multiple particles in a small reactor creating thousands of particles and analyzing the results with microscopy and μCT. For the modeling we combine kinetic Monte Carlo (kMC) models with subscale information from density functional theory (DFT) or molecular dynamics. This work is discussed in Part 1 and can also be found in a paper from the project discussing a coarse-grained kMC model specifically developed for resveratrol. For well-mixed systems, we have population balance equations (PBE) linked with species mass conservation forming a set of ordinary differential equations that can be solved quickly. For more complicated geometries, such as the vat crystallization used throughout the complex, a coupled computational fluid dynamic (CFD)/PBE method was developed to account for gradients in temperature and concentration and differences in crystallization rates throughout the domain. These simulations are more complex and require high performance computing. We present results for two cases: 5% seed fast cool with parameters fit to the well-mixed case and 5% seed slow cool using the same parameters. We show reasonable agreement with experiments though are particles are significantly larger than the experiments.

36 MATERIALS SCIENCE↗

Initial development of a high temperature life prediction method directly accounting for variability in material properties

This report presents the initial development of a life prediction method that accounts for the variability of the material properties in Grade 91 steel. We account for material variability by both fitting a variable 3-parameter Weibull distribution to the rupture data of the material and by quantifying the effect that the creep deformation properties have on stresses via a Monte Carlo approach. To ensure a reasonable time frame when applying Monte Carlo to the creep stress, we propose a methodology that models the material as an extremely viscous Stokes flow with a non-Newtonian viscosity, therefore solving the problem in a single step. We use the final probabilistic model for structural failure developed in this document to evaluate a Flat Head Vessel designed with the Section III, Division 5 ASME Boiler Pressure and Vessel Code rules with a 100,000h design life and assess its probability of premature failure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Interfacial engineering of lithium-polymer batteries with in situ UV cross-linking

Developing promising solid-state Li batteries with capabilities of high current densities have been a major challenge partly due to large interfacial resistance across the electrode/electrolyte interfaces. This work represents an integrated network of self-standing polymer electrolyte and active electrode materials with in situ UV cross-linking. This method provides a uniform morphology of composite polymer electrolyte with low thickness of 20–40 μm. This modification leads to promising cycling results with 85% specific capacity retention in Li||LiFePO4 cell over 100 cycles at high current densities of 170 mA g -1 (~25 μA cm -2 , 1 C). By applying this method, the interfacial resistance decreases as high as seven folds compared to noncross-linked interfaces. The following work introduce a facile and cost-effective method in developing fast-charging self-standing polymer batteries with enhanced electrochemical properties.

25 ENERGY STORAGE↗

Supervised machine learning-based multivariate regression of parallel closures for a high-collisionality deuterium-carbon plasma

Many plasmas of interest in laboratory experiments and space consist of multiple ion species. In tokamak edge plasmas, for instance, ionized impurities expelled from the vessel wall influence plasma transport. When describing multi-species plasmas using fluid equations, we need accurate closure relations to close the set of fluid equations. In this study, we introduce the development of fitting formulas for parallel closures using supervised machine learning, in conjunction with the recent closure theory, considering multi-ion collisions and arbitrary ion temperatures. We apply this approach to a high-collisionality deuterium-carbon plasma and demonstrate its effectiveness. As a result, the machine learning-based method for developing practical and accurate closures can be extended to a wider range of plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Bacterial genome editing by coupling Cre-lox and CRISPR-Cas9 systems

The past decade has been a golden age for microbiology, marked by the discovery of an unprecedented increase in the number of novel bacterial species. Yet gaining biological knowledge of those organisms has not kept pace with sequencing efforts. To unlock this genetic potential there is an urgent need for generic (i.e. non-species specific) genetic toolboxes. Recently, we developed a method, termed chassis-independent recombinase-assisted genome engineering (CRAGE), enabling the integration and expression of large complex gene clusters directly into the chromosomes of diverse bacteria. Here we expand upon this technology by incorporating CRISPR-Cas9 allowing precise genome editing across multiple bacterial species. To do that we have developed a landing pad that carries one wild-type and two mutant lox sites to allow integration of foreign DNA at two locations through Cre-lox recombinase-mediated cassette exchange (RMCE). The first RMCE event is to integrate the Cas9 and the DNA repair protein genes RecET, and the second RMCE event enables the integration of customized sgRNA and a repair template. Following this workflow, we achieved precise genome editing in four different gammaproteobacterial species. We also show that the inserted landing pad and the entire editing machinery can be removed scarlessly after editing. We report here the construction of a single landing pad transposon and demonstrate its functionality across multiple species. The modular design of the landing pad and accessory vectors allows design and assembly of genome editing platforms for other organisms in a similar way. We believe this approach will greatly expand the list of bacteria amenable to genetic manipulation and provides the means to advance our understanding of the microbial world.

59 BASIC BIOLOGICAL SCIENCES↗

From tides to seasons: How cyclic tidal drivers and plant physiology interact to affect carbon cycling at the terrestrial-estuarine boundary (Final technical report)

Coastal ecosystems are among the most biologically and biogeochemically active and diverse systems on Earth. Because they act as important linkages between terrestrial ecosystems and the open ocean, their incorporation in Earth system models (ESMs) is critical to predict coastal and global responses to environmental changes. However, they vary greatly in the magnitude of tides and the volume and timing of freshwater input from land, making it challenging to model the major biogeochemical reactions that control productivity and greenhouse gas emissions across coastal terrestrial aquatic interfaces (TAIs). Our overall objective was to improve mechanistic process understanding and modeling of tidal wetland hydro-biogeochemistry in coastal TAIs. We established a new flux tower site (Ameriflux US-PLo) in the oligohaline part of the Parker River to continuously monitor ecosystem-scale carbon fluxes under temporally varying salinity conditions. The site is co-located with long-term monitoring plots of the Plum Island Ecosystems LTER project. We installed wells and redox sensors in the marsh interior and creek bank, established biomass monitoring plots and deployed novel optode sensors in both locations. We used this data to parameterize plant-mediated transport in PFLOTRAN and tested the impact of soil heterogeneity on porewater constituents and gas fluxes. We collected observations of root oxygen release with a novel planar optode system in the field. Flux data collected during the measurement period encompasses a large variation in salinity ranging from drought to record precipitation years. We developed a method to extract functional relationships from the flux data using artificial neural networks, identifying salinity thresholds for CH 4 fluxes. Finally, we are using the coupled ELM-PFLOTRAN model to test the impact of antecedent hydrological conditions on the salinity-CH 4 flux relationship. This grant contributed to the professional development of one postdoc, three research assistants and one graduate student. The sensor data has been shared with external collaborators.

54 ENVIRONMENTAL SCIENCES↗