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DOE OSTI2023

CasPEDIA Database: a functional classification system for class 2 CRISPR-Cas enzymes

Abstract CRISPR-Cas enzymes enable RNA-guided bacterial immunity and are widely used for biotechnological applications including genome editing. In particular, the Class 2 CRISPR-associated enzymes (Cas9, Cas12 and Cas13 families), have been deployed for numerous research, clinical and agricultural applications. However, the immense genetic and biochemical diversity of these proteins in the public domain poses a barrier for researchers seeking to leverage their activities. We present CasPEDIA (http://caspedia.org), the Cas Protein Effector Database of Information and Assessment, a curated encyclopedia that integrates enzymatic classification for hundreds of different Cas enzymes across 27 phylogenetic groups spanning the Cas9, Cas12 and Cas13 families, as well as evolutionarily related IscB and TnpB proteins. All enzymes in CasPEDIA were annotated with a standard workflow based on their primary nuclease activity, target requirements and guide-RNA design constraints. Our functional classification scheme, CasID, is described alongside current phylogenetic classification, allowing users to search related orthologs by enzymatic function and sequence similarity. CasPEDIA is a comprehensive data portal that summarizes and contextualizes enzymatic properties of widely used Cas enzymes, equipping users with valuable resources to foster biotechnological development. CasPEDIA complements phylogenetic Cas nomenclature and enables researchers to leverage the multi-faceted nucleic-acid targeting rules of diverse Class 2 Cas enzymes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Contingency Analysis Based on Partitioned and Parallel Holomorphic Embedding

In the steady-state contingency analysis, the traditional Newton-Raphson method suffers from non-convergence issues when solving post-outage power flow problems, which hinders the integrity and accuracy of security assessment. In this paper, we propose a novel robust contingency analysis approach based on holomorphic embedding (HE). Here, the HE-based simulator provides theoretical convergence guarantee, which is desirable because it avoids the influence of numerical issues and provides a credible security assessment conclusion. In addition, based on the multi-area characteristics of real-world power systems, a partitioned HE (PHE) method is proposed with an interfacebased partitioning of HE formulation. The PHE method does not undermine the numerical robustness of HE and significantly reduces the computation burden in large-scale contingency analysis. The PHE method is further enhanced by parallel or distributed computation to become parallel PHE (P2HE). Tests on a 458-bus system, a synthetic 419-bus system and a large-scale 21447-bus system demonstrate the advantages of the proposed methods in robustness and efficiency.

42 ENGINEERING↗

DOE OSTI2023

Methods for Analysis and Quantification of Power System Resilience

This paper summarizes the report prepared by an IEEE PES Task Force. Resilience is a fairly new technical concept for power systems, and it is important to precisely delineate this concept for actual applications. As a critical infrastructure, power systems have to be prepared to survive rare but extreme incidents (natural catastrophes, extreme weather events, physical/cyber-attacks, equipment failure cascades, etc.) to guarantee power supply to the electricity-dependent economy and society. Thus, resilience needs to be integrated into planning and operational assessment to design and operate adequately resilient power systems. Quantification of resilience as a key performance indicator is important, together with costs and reliability. Quantification can analyze existing power systems and identify resilience improvements in future power systems. Given that a 100% resilient system is not economic (or even technically achievable), the degree of resilience should be transparent and comprehensible. Several gaps are identified to indicate further needs for research and development.

42 ENGINEERING↗

DOE OSTI2021

Addressing uncertainty in genome-scale metabolic model reconstruction and analysis

The reconstruction and analysis of genome-scale metabolic models constitutes a powerful systems biology approach, with applications ranging from basic understanding of genotype-phenotype mapping to solving biomedical and environmental problems. However, the biological insight obtained from these models is limited by multiple heterogeneous sources of uncertainty, which are often difficult to quantify. Here we review the major sources of uncertainty and survey existing approaches developed for representing and addressing them. A unified formal characterization of these uncertainties through probabilistic approaches and ensemble modeling will facilitate convergence towards consistent reconstruction pipelines, improved data integration algorithms, and more accurate assessment of predictive capacity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

A Guideline for the Assessment of Uniaxial Creep and Creep-Fatigue Data and Models

Of primary concern to FE practitioners is a determination of which constitutive models are the “best”, capable of reproducing the mechanisms expected in an intended design accurately; as well as what experimental datasets are proper or “best” to use for fitting the constitutive parameters needed for the model(s) of interest. In addition, the inherent uncertainty in experiments and the repeatability and stability of extrapolations (for long-lived FE components) is a major concern. The goal of this project is to develop a guideline for the assessment of uniaxial creep and creep-fatigue data and models. The research objectives are RO1) develop an aggregated database of creep and creep-fatigue data for P91 steel and 316 stainless steel and perform a systematic assessment of the uncertainty and integrity of the datasets. RO2) employ the database to benchmark existing creep and creep-fatigue models to evaluate the model’s ability to predict standard and nonstandard boundary conditions.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

Development and Characterization of Cementitious Waste Forms for Immobilization of Granular Activated Carbon, Silver Mordenite, and HEPA Filter Media Solid Secondary Waste

At the Department of Energy’s Hanford site, over 53 million gallons of chemically complex and radioactive wastes have been stored in 177 underground tanks. The Hanford Tank Waste Treatment and Immobilization Plant (WTP) is under construction and is designed to treat and immobilize these wastes. During operations of WTP, solid secondary wastes (SSWs) will be generated as a result of waste treatment, vitrification, off-gas management, and supporting process activities. SSW treatment processes and resulting disposal pathways for the final disposition form of the SSW are needed to support direct feed low activity waste (DFLAW) operations and facilitate continued operation of WTP. The SSWs produced through WTP operations are expected to include used process equipment, contaminated tools and instruments, decontamination wastes, high-efficiency particulate air (HEPA) filters, carbon absorption beds (granular activated carbon, GAC), silver mordenite (AgM) and spent ion-exchange resins. These waste streams are planned to be immobilized in a cementitious waste form and disposed of either as stabilized/blended (non-debris) or encapsulated (debris) in a cementitious waste form. Accordingly, cementitious waste forms from these streams were included in the 2017 Integrated Disposal Facility (IDF) Performance Assessment (PA). The input data used to represent these SSW forms in the 2017 IDF PA involved many assumptions and associated uncertainties. This data limitation was due to the lack of material- and site-specific data available for representative SSW materials in cementitious matrices. To verify the assumed values used in the IDF PA and fill this limitation in available data, Washington River Protection Solutions, LLC (WRPS), has initiated a program targeted toward gathering site specific data relevant to Hanford SSW disposal. The work within this report is a continuation of this ongoing program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Radiobiology, Omics and Microdosimetry of Systemic and Targeted Radiotherapeutics Workshop

The Radiobiology, Omics and Microdosimetry of Systemic and Targeted Radiotherapeutics Workshop fostered engagement across disciplines on critical topics that impact the development of targeted radionuclide therapies, bringing together scientific and medical professionals actively involved in radiotherapeutic design, optimization testing, patient treatment, and clinical trials along with basic science researchers, whose novel techniques have the potential to further our understanding of targeted radionuclide therapy. Discussion of the applications of radiotherapeutics to pediatric and adult, brain, prostate and blood cancers, and metastatic disease allowed scientific research to be presented in the context of real-world medical applications and provided an important backdrop to the basic research performed in computers, laboratories, and animal facilities. The workshop format, presentations, and panel discussions were designed to consider a holistic approach to the development of systemic and targeted radiotherapies, integrating radiobiology and microdosimetry, biological assessments on the microscale, and physiologically relevant models of tumor and tissue microenvironments. Important needs highlighted in the workshop include better models to assess the biological effects of radionuclide therapy, novel strategies to target radiotherapeutics to disease sites with high specificity, and new dosimetry techniques that address the importance of tumor microenvironments.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

FY2020 Rotating Bed Reactor for Iodine Removal from WTP Melter Effluent to Support DFLAW Start-Up

In Performance Assessment (PA) of the Hanford Integrated Disposal Facility (IDF), 129 I is a significant contributor to the risk. The 2017 IDF PA accounted for 0.22% of the total 129 I inventory in Hanford tank waste as residing in the solidified liquid waste from the Effluent Treatment Facility (ETF). However, recent estimates suggest that higher percentages of the iodine processed at the Hanford Waste Treatment and Immobilization Plant (WTP) may be present in the liquid waste routed to the Liquid Effluent Retention Facility (LERF) for eventual treatment at the ETF. In addition, a recent integrated melter test performed at the Vitreous State Laboratory (VSL) at The Catholic University of America (CUA) showed the possibility that a significant fraction (>50%) of the total iodine in the melter feed could be present in the aqueous waste stream destined for the ETF. This stream represents a combination of the Effluent Management Facility (EMF) evaporator overhead condensate and the liquid waste from the WTP off-gas caustic scrubber. Higher levels of 129 I in this stream could affect the LERF and ETF Hazard Categorizations as well as the acceptability of the solidified ETF liquid secondary waste brine for disposal at the IDF. Accordingly, there is a need to investigate and develop potential methods and processes to mitigate this risk. Washington River Protection Solutions, LLC (WRPS) tasked Atkins and VSL to perform development and testing work to evaluate potential methods for removal of iodine species from the waste stream routed to the LERF. In particular, the testing investigated the use of an Atkins-SpinIonic™ Rotating Bed Reactor (RBR) system as a potential alternative to conventional column-based ion exchange or absorption processes. The present report provides results obtained from testing with an RBR system for the removal of iodine from simulants of the projected WTP waste stream that discharges to the LERF.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Massively Parallel Bayesian Model Calibration and Uncertainty Quantification with Applications to Nuclear Fuels and Materials

The U.S. Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. Fuel behavior in a nuclear reactor is governed by a complex network of mechanisms interacting with various other physics aspects in the reactor system. Any model developed to represent the fuel behavior will likely be idealized resulting in uncertainties in their predictions compared to the observed data. As such, this report was motivated by the need to identify the sources of uncertainties and quantify and propagate them through the fuel model outputs. Such quantification of uncertainties will establish a level of model trustworthiness, identify approaches to improve the model trustworthiness, and even guide optimal experiment design for maximal information gain. To accomplish the uncertainty quantification for computational models, this report has relied on the Bayesian framework which provides probabilistic treatment of models their inputs and outputs. The current state-of-the-art on performing Bayesian Uncertainty Quantification (UQ) for nuclear engineering models using High Performance Computing (HPC) resources have been reviewed. Implementation of capabilities for massively parallel Bayesian UQ in Multiphysics Object-Oriented Simulation Environment (MOOSE) is discussed. Several verification cases are discussed to verify the accuracy of the quantified uncertainties using the developed computational capabilities in MOOSE. Then, the problem of quantifying the uncertainties in TRI-Structural isOtropic (TRISO) fuel silver release is addressed. For the first time, the uncertainties arising from the TRISO Fission Gas Release (FGR) model due to model inadequacy and experimental noise are quantified. Also, the Bayesian capabilities are applied to the calibration of the MATPRO creep model, a widely used model in several fuel assessment cases. The impact of the prediction uncertainties in the MATPRO model on the fuel cladding behavior as part of the TRIBULATION assessment case (which is an integral effects case) is investigated. This report concludes with a discussion on the future work for the UQ for computational models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Voices from Rural Electric Cooperatives: A Call for a DER Integration Playbook for Rural and Agricultural Income & Savings from Renewable Energy (RAISE)

Rural-serving electric utilities (RSEUs)—including electric cooperatives, municipal systems, and small investor-owned utilities—are essential players in the evolving energy landscape. These community-focused entities are increasingly being asked to consider distributed energy resources (DERs) such as rooftop and ground-mounted solar, wind, battery storage, smart water heaters, and demand response programs (NRECA 2025; Lenhart et al. 2020). Yet the path to DER adoption is far from straightforward in the rural context. This report is based on in-depth interviews with managers of rural electric cooperatives across the United States. These conversations offer a grounded, unvarnished look at how DERs are perceived, what barriers exist, and what conditions might enable integration and adoption. While the utilities interviewed vary in geography, size, and DER experience, several clear and common themes emerged across electric cooperatives such that the report recommends the development of a DER Integration Runbook to help utilities assess readiness, define local use cases, engage stakeholders, pilot projects, and iterate, expanding over time.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Integrated Process Model Utilization and Development for Inertial Fusion Energy

This CRADA between LLNS and Longview Fusion Energy Systems utilized a modernized LLNL Integrated Process Model (IPM) to assess technoeconomic viability and power plant configurations for Inertial Fusion Energy (IFE). During the collaboration period, a streamlined IPM model was produced by LLNL, which consolidated a combination of 3 models under one file. Additionally, obsolete parameters were removed and parameters available for trade space analysis were organized in a user-friendly fashion on the front interface. Gain scaling curves were discussed and analyzed in the framework of the IPM. Additional updates were made to account for cost scaling to today's dollars using an average inflation rate. Heat transfer material costing was updated using a ground up approach with public vendor data. Further levelized cost of electricity (LCOE) methods and models were discussed and reviewed for applicability to the IPM. Prior published literature on optical scaling was also discussed. Moreover, as part of this CRADA, the Participant developed a fusion technology development roadmap and point designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Integrated Process Model Utilization and Development for Inertial Fusion Energy

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

ASME – Grappling with the Concept of Component Failure

ASME concepts of component failure. Definition for failure, functionality, damage tolerance, including Magnox reactors and AGRs. How ASME is addressing damage tolerance, and Section III division 5 Design, Classification, Reliability Target for SRC-1 components, Basic analysis approach, simple assessment, and full assessments, Reference to reliability and integrity management and strategy for graphite components.

36 MATERIALS SCIENCE↗

DOE OSTI2025

AUTOMATIC GENERATION OF EVENT TREES AND FAULT TREES: A MODEL-BASED APPROACH

In the past few decades, increasing complexity in modern engineering systems has been driven by the integration of a large number of components and by the fact that the system operations involve many disciplines (e.g., thermal-hydraulics, plant operations, cyber-security). Current safety/reliability modeling approaches to such systems are labor intensive, difficult to learn, and rely heavily on simplistic Boolean logic to depict failure propagation and accident progression. While these methods serve well for simple systems (i.e., linear causal systems with limited small inter- and intra-system interactions), their results are difficult to verify when modeling complex systems (typically performed through the extensive use of modeling assumptions). The development of new methods is addressed to meet these challenges through a model-based system engineering (MBSE) lens. Under MBSE philosophy, every aspect of the system (form or function) is represented by a model that completely characterizes its architecture or behavior. MBSE approach greatly improves the management of design, analysis and verification of complex systems. An integration of Dynamic Probabilistic Risk Assessment (DPRA) methods with MBSE models is proposed to perform safety/reliability analyses of engineering systems. In particular, MBSE representation of the system (performed using Systems Modeling Language [SysML]) is coupled with DPRA methods to automatically generate event trees and fault trees.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2020

The Dynamics of Interstellar Asteroids and Comets within the Galaxy: An Assessment of Local Candidate Source Regions for 1I/’Oumuamua and 2I/Borisov

The low velocity of interstellar asteroid 1I/’Oumuamua with respect to our galaxy’s local standard of rest implies that it is young. Adopting the young age hypothesis, we assess possible origin systems for this interstellar asteroid and for 2I/Borisov, though the latter’s higher speed means it is unlikely to be young. First, their past trajectories are modeled under gravitational scattering by galactic components (“disk heating”) to assess how far back one can trace them. The stochastic nature of disk heating means that a back integration can only expect to be accurate to within 15 pc and 2 km s{sup −1} at −10 Myr, dropping steeply to 400 pc and 10 km s{sup −1} at −100 Myr, sharply limiting our ability to determine a precise origin. Nevertheless, we show that ’Oumuamua’s origin system likely is currently within 1 kpc of Earth, in the local Orion Arm. Second, we back integrate ’Oumuamua’s trajectory in order to assess source regions, emphasizing young systems and moving groups. Though disk heating allows for only a statistical link to source regions, ’Oumuamua passed through a considerable subset of the Carina and Columba moving groups when those groups were forming. This makes them perhaps the most plausible source region, if ’Oumuamua was ejected during planet formation or via intra-cluster interactions. We find three stars in the Ursa Major group, one brown dwarf, and seven other stars to have plausible encounters with 2I/Borisov, within 2 pc and 30 km s{sup −1}. These encounters’ high relative speeds mean none are likely to be the home of 2I/Borisov.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A verification study of fatigue-based methods in API RP 1183 for estimating fatigue life of pipeline dents

Pipeline dents are mechanical damage caused by a third party in buried pipelines during construction or maintenance repair. Dents are recognized as a leading cause of pipeline failures for both liquid and gas transmission lines, and their assessment and management are critical to pipeline integrity. To meet the industry need, American Institute of Petroleum (API) in 2020 published a recommended practice (RP) 1183 – Assessment and Management of Pipeline Dents. This API code provides the pipeline industry “standard methods” for evaluating severity and fatigue life of pipeline dents with a single peak. This paper performed an initial verification study of fatigue-based methods prescribed in API RP 1183 for estimating fatigue life of pipeline dents. A brief review was first given to the dent fatigue-based methods, including three dent screening methods for estimating dent fatigue life in Sections 7.4.1, 7.4.2, and 7.4.3 of API 1183 and one dent assessment method for predicting fatigue life in Section 8.3.4. In order to verify these fatigue life prediction methods, a set of “standard examples” of dents provided in Annexes A.1 to A.5 of API RP 1183 were utilized in this study to calculate fatigue life, to determine restraint condition, and to evaluate both screening and assessment methods for single-peak dents. Through detailed calculations and comparisons, this study confirmed some specifications of API RP 1183, but also found some self-inconsistences and errors existing in this new API code. Furthermore, this includes the self-inconsistences between three screening methods and the self-inconsistence between the screening and assessment methods. On this basis, recommendations were made on how the operators should use API RP 1183, and what actions API should take to improve this code.

42 ENGINEERING↗

DOE OSTI2025

Assessment of irradiation embrittlement effect on fatigue life of a pressurized-water reactor pressure vessel using the fracture toughness master curve approach

The reactor pressure vessel (RPV) is a critical structural component in pressurized-water reactors, and it is designed to withstand extreme conditions, such as high pressures, elevated temperatures, and prolonged radiation exposure. Ensuring RPV integrity is essential for the safe and reliable long-term operation of nuclear power plants, especially as aging mechanisms such as fatigue and irradiation embrittlement pose increased risks. Fatigue, caused by cyclic thermal and mechanical loading, can lead to crack initiation in localized high-stress regions. Simultaneously, neutron irradiation, particularly in the beltline region, progressively reduces fracture toughness, increasing susceptibility to brittle fracture. These combined effects of fatigue and irradiation embrittlement potentially impact the RPV structural integrity, necessitating fitness-for-service assessments. This study applies the fracture toughness master curve approach to evaluate the impact of irradiation embrittlement on RPV fatigue life. A coupled thermo-mechanical stress analysis identifies critical stress locations under normal service transients, pinpointing regions most vulnerable to fatigue crack initiation and growth. Stress intensity factors for postulated flaws at these locations are calculated, enabling an assessment of fatigue life under irradiated and unirradiated conditions. The results indicate that neutron irradiation embrittlement accelerates the conditions in which a critical crack can form and lead to failure, particularly at lower temperatures. The failure occurs where reduced fracture toughness limits the material’s resistance to crack growth. Axial cracks at nozzle corners are the most life limiting without irradiation, while circumferential cracks demonstrate longer fatigue lives. The findings highlight the importance of incorporating irradiation effects into fatigue life predictions to ensure the long-term structural integrity of RPVs.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Automated Operational Forecasting of Monsoon Low Pressure Systems

Monsoon low pressure systems (LPSs) are the dominant rain-bearing weather system of South Asia, often producing extreme precipitation and hydrological disasters in a region inhabited by nearly two billion people. Despite the importance of these storms, no operational system has automatically identified and tracked LPS in real time in numerical weather prediction model output; many commonly used vortex-tracking algorithms are ill suited for monsoon LPS because of the weak winds and cold cores of these systems. Here, we describe a new system that uses optimized algorithms to identify monsoon LPS in short- to medium-range forecasts from the U.S. Global Ensemble Forecast System (GEFS) and a version of the deterministic Global Forecast System (GFS) adapted and used operationally by the Indian Institute of Tropical Meteorology (IITM). We also assess the historical performance of these models in forecasting South Asian monsoon LPS, comparing this with the performance of the Integrated Forecasting System of the ECMWF. We assess the accuracy of model predictions of LPS genesis, position, intensity, and precipitation rates for forecast lead times of 1–5 days, yielding quantitative information on model biases to guide operational forecasters and disaster managers. The system we introduce here could be extended to other low-latitude regions affected by dynamically weak, heavily precipitating atmospheric vortices that are often not included in tropical cyclone inventories.

54 ENVIRONMENTAL SCIENCES↗