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An Approach to Dynamic Human Reliability Analysis and Its Data Collection Framework

Human reliability analysis (HRA) is a method for evaluating human errors in a variety of complex systems such as nuclear power plants, military systems, aircraft, and chemical plants. Most HRA methods currently used by regulatory institutes or utilities are called static HRA and are carried out by simple worksheets or simple calculators. To date, there are many unsolved or intrinsic challenges in static HRA. For example, existing static HRA does not realistically model and evaluate human actions as they would be performed at actual systems. There is no method with HRA to objectively estimate the time required for human actions despite being essential to HRA processes. In addition, many HRA methods still rely on a dataset generated prior to the 1980s, from unrelated industry experience or simply from expert judgment. Accordingly, this study attempted to research how to overcome the challenges of existing HRA via dynamic risk assessment (a.k.a., simulation-based or computation-based risk assessment) techniques. First, this study developed a dynamic HRA method, named as PRocedure-based Investigation Method of EMRALD Risk Assessment – HRA (PRIMERA-HRA). The PRIMERA-HRA mainly concentrates on providing HRA analysts with specific guidelines on how to reasonably model human actions, assign human reliability data and evaluate output of simulation within a dynamic probabilistic risk assessment tool, called as Event Modeling Risk Assessment using Linked Diagrams (EMRALD). Second, this study also developed a module for performance shaping factors (i.e., the key concept in HRA quantification) applicable to dynamic HRA, then implemented it based on PRIMERA-HRA within the EMRALD tool. Third, this study developed an HRA data collection framework to support dynamic HRA, called as Simplified Human Error Experimental Program (SHEEP). Originally, the SHEEP study aimed to support static HRA and its data collection, but recently extended the scope to the new technologies such as dynamic HRA or HRA for advanced reactors. SHEEP focuses on the use of data collected from simplified simulators to complement—but not replace—data collection studies using full-scope simulators and actual operators. To date, many experiments were conducted under the SHEEP framework. Multiple analyses, such as human performance analysis, human error analysis, task complexity analysis, learning effect analysis and time distribution analysis, were also carried out using the collected data. Then, based on the major insights, an approach to inferring full-scope data based on simplified simulator data was proposed. The PRIMERA-HRA and SHEEP research are expected to evaluate human actions more realistically than existing static HRA, provide an opportunity to collect more HRA data with reasonable cost and labor, then contribute to enhance the quality of HRA.

99 - GENERAL AND MISCELLANEOUS↗

An Approach to Dynamic Human Reliability Analysis and Its Data Collection Framework

Human reliability analysis (HRA) is a method for evaluating human errors in a variety of complex systems such as nuclear power plants, military systems, aircraft, and chemical plants. Most HRA methods currently used by regulatory institutes or utilities are called static HRA and are carried out by simple worksheets or simple calculators. To date, there are many unsolved or intrinsic challenges in static HRA. For example, existing static HRA does not realistically model and evaluate human actions as they would be performed at actual systems. There is no method with HRA to objectively estimate the time required for human actions despite being essential to HRA processes. In addition, many HRA methods still rely on a dataset generated prior to the 1980s, from unrelated industry experience or simply from expert judgment. Accordingly, this study attempted to research how to overcome the challenges of existing HRA via dynamic risk assessment (a.k.a., simulation-based or computation-based risk assessment) techniques. First, this study developed a dynamic HRA method, named as PRocedure-based Investigation Method of EMRALD Risk Assessment – HRA (PRIMERA-HRA). The PRIMERA-HRA mainly concentrates on providing HRA analysts with specific guidelines on how to reasonably model human actions, assign human reliability data and evaluate output of simulation within a dynamic probabilistic risk assessment tool, called as Event Modeling Risk Assessment using Linked Diagrams (EMRALD). Second, this study also developed a module for performance shaping factors (i.e., the key concept in HRA quantification) applicable to dynamic HRA, then implemented it based on PRIMERA-HRA within the EMRALD tool. Third, this study developed an HRA data collection framework to support dynamic HRA, called as Simplified Human Error Experimental Program (SHEEP). Originally, the SHEEP study aimed to support static HRA and its data collection, but recently extended the scope to the new technologies such as dynamic HRA or HRA for advanced reactors. SHEEP focuses on the use of data collected from simplified simulators to complement—but not replace—data collection studies using full-scope simulators and actual operators. To date, many experiments were conducted under the SHEEP framework. Multiple analyses, such as human performance analysis, human error analysis, task complexity analysis, learning effect analysis and time distribution analysis, were also carried out using the collected data. Then, based on the major insights, an approach to inferring full-scope data based on simplified simulator data was proposed. The PRIMERA-HRA and SHEEP research are expected to evaluate human actions more realistically than existing static HRA, provide an opportunity to collect more HRA data with reasonable cost and labor, then contribute to enhance the quality of HRA.

99 - GENERAL AND MISCELLANEOUS↗

Safety Analysis Report for Packaging, Y-12 National Security Complex, Model ES-3100 Package with Bulk HEU Contents

This safety analysis report for packaging (SARP) presents the results of the safety analysis prepared in support of the Consolidated Nuclear Security, LLC (CNS) request for licensing of the Model ES-3100 package with bulk highly enriched uranium (HEU) contents and issuance of a Type B(U) Fissile Material Certificate of Compliance. This SARP, published in the format specified in the U.S. Nuclear Regulatory Commission (NRC) Regulatory Guide 7.9 and using information provided in UCID-21218 and NRC Regulatory Guide 7.10, demonstrates that the Y-12 National Security Complex (Y-12) ES-3100 package with bulk HEU contents meets the established NRC regulations for packaging, preparation for shipment, and transportation of radioactive materials given in Title 10, Part 71, of the Code of Federal Regulations (CFR) [10 CFR 71] as well as U.S. Department of Transportation (DOT) regulations for packaging and shipment of hazardous materials given in Title 49 CFR. To protect the health and safety of the public, shipments of radioactive materials are made in packaging that is designed, fabricated, assembled, tested, procured, used, maintained, and repaired in accordance with the provisions cited above. Safety requirements addressed by the regulations that must be met when transporting radioactive materials are containment of radioactive materials, radiation shielding, and assurance of nuclear subcriticality.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Safety Analysis Report For Packaging, Y-12 National Security Complex, Model ES-3100 Package with Bulk HEU Contents

This safety analysis report for packaging (SARP) presents the results of the safety analysis prepared in support of the Consolidated Nuclear Security, LLC (CNS) request for licensing of the Model ES-3100 package with bulk highly enriched uranium (HEU) contents and issuance of a Type B(U) Fissile Material Certificate of Compliance. This SARP, published in the format specified in the U.S. Nuclear Regulatory Commission (NRC) Regulatory Guide 7.9 and using information provided in UCID-21218 and NRC Regulatory Guide 7.10, demonstrates that the Y-12 National Security Complex (Y-12) ES-3100 package with bulk HEU contents meets the established NRC regulations for packaging, preparation for shipment, and transportation of radioactive materials given in Title 10, Part 71, of the Code of Federal Regulations (CFR) [10 CFR 71] as well as U.S. Department of Transportation (DOT) regulations for packaging and shipment of hazardous materials given in Title 49 CFR.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Molecular and Electronic Structure, and Hydrolytic Reactivity of a Samarium(II) Crown Ether Complex

The reaction of SmI 2 with dibenzo-30-crown-10 (DB30C10), followed by metathesis with [Bu 4 N][BPh 4 ], allows for the isolation of [Sm II (DB30C10)][BPh 4 ] 2 as bright-red crystals in good yield. Moreover, exposure of [Sm(DB30C10)] 2+ to solvents containing trace water results in the conversion to the dinuclear Sm III complex, Sm 2 (DB30C10)(OH) 2 I 4 . Structural analysis of both complexes shows substantial rearrangement of the crown ether from a folded, Pac-Man form with Sm II to a twisted conformation with Sm III . The optical properties of [Sm II (DB30C10)][BPh 4 ] 2 exhibit a strong temperature dependence and change from broad-band absorption features indicative of domination by 5d states to fine features characteristic of 4f → 4f transitions at low temperatures. Here, exploration of the electronic structure of these complexes via ab initio wave function calculations (SO-CASSCF) reflects that the ground state of Sm II in [Sm II (DB30C10)] 2+ is a 4f 6 state with low-lying 4f 5 5d 1 states, where the latter states have been lowered in energy by ~12 000 cm –1 with respect to the free ion. The decacoordination of the Sm II cation by the crown ether is responsible for this alteration in the energies of the excited state and demonstrates the ability to tune the electronic structure of Sm II .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of Hybrid FPOG Applications in Regulated and Deregulated Markets Using HERON

Recent changes in the U.S. energy market, such as low natural gas prices and increased electricity production for variable renewable energy (VRE) sources, have led to an economic crisis for existing light-water reactor (LWR) nuclear power plants (NPP). Many owners and operators of LWRs have elected to decommission these plants rather than continue using them as consistent sources of clean baseload power. This has led to exploration of various possibilities to increase the economic viability of these units, including market restructuring to monetize benefits LWRs already provide to the grid through ancillary markets, load following and economic dispatch, and possible integration of secondary systems directly to the NPP for production of additional products through technologies such as hydrogen electrolysis or water desalination. Previous studies have considered the technologies associated with these Integrated Energy Systems (IES) activities, and the analysis of markets for these secondary products. To analyze the economic viability of various system configurations including IES, especially given the uncertainty surrounding load demand, electricity prices, and the availability of VRE resources, the stochastic technoeconomic analysis package HERON (Heuristic Energy Resource Optimization Network) was released earlier this year as an extension of the risk analysis framework RAVEN (Risk Analysis Virtual Environment). HERON focuses foremost on making the complex uncertainty quantification analysis tools approachable for energy systems analysts, also providing general dispatch optimization algorithms for those workflows. HERON continues to be improved and tested as a significant part of the IES viability analyses performed in this work. HERON is not a capacity expansion model. To consider market and grid energy system development in a variety of scenarios, HERON is best used in coupling with modelling tools such as US-REGEN, which sacrifice some of the uncertainty analysis and resolution of HERON's modelling for the ability to efficiently predict the change in the grid energy system's profile due to economic drivers over decades. HERON can then use this information to explore the economic viability of introducing changes to the predicted outcomes, such as the introduction of an IES. In this work, experts at EPRI using US-REGEN provide six projection scenarios for use in HERON stochastic technoeconomic analysis (STEA) in considering the options available for increasing LWR economic viability through introduction of a hydrogen-centric IES using a high-temperature steam electrolysis plant (HTSE), hydrogen storage, and a constant-rate contracted hydrogen consumer. The results obtained are differential in nature; they do not report expected profits for any configuration, but rather report on the possible increase in the NPV of a configuration with respect to a baseline no-IES configuration. Due to the uncertainty captured in the variable net load of the systems, there is likewise uncertainty in the mean values reported. We consider this viability both in terms of a regulated market, where the energy producers and IES are owned and operated by single entity, as well as a deregulated market, where the IES chooses its bid for electricity generation and is then dispatched by the grid system operator. Results indicate that for deregulated markets, the inclusion of the IES is often statistically beneficial. This is especially true in policies that are not favorable towards nuclear, as nuclear is less often dispatched and is forced to deal with frequent idle capacity. In the nominal case as well as the case of carbon tax policies, inclusion of the IES clearly benefited the economic performance of the NPP. In the regulated case, however, there was a trend towards minimizing the IES, likely due to the optimal sizing performed by US-REGEN of the NPP within the system as well as the lack of penalty for idle capacity at the NPP in the regulated market analyses.

99 GENERAL AND MISCELLANEOUS↗

Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 4-hydroxy-1-methylpiperidine complex, Cd{sub 4}Cl{sub 10}(C{sub 6}H{sub 14}NO){sub 2}·2H{sub 2}O, have been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge sharing CdCl{sub 6} and CdCl{sub 5}O octahedral linear chains spreading along the a-axis. These chains are interconnected by water molecules via O–H⋯Cl and O–H⋯O hydrogen bonds to form layers parallel to (011) plane. The organic cations are inserted between layers through C–H⋯Cl hydrogen bonds. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the H{sub C}⋯Cl and H{sub C}⋯H{sub C} intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The statistical analysis of crystal contacts reveals the driving forces in the packing formation. The {sup 13}C and {sup 15}N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tutorial: Lessons Learned for Behavior Analysts from Data Scientists

Big data is a computing term used to refer to large and complex data sets, typically consisting of terabytes or more of diverse data that is produced rapidly. The analysis of such complex data sets requires advanced analysis techniques with the capacity to identify patterns and abstract meanings from the vast data. The field of data science combines computer science with mathematics/statistics and leverages artificial intelligence, in particular machine learning, to analyze big data. This field holds great promise for behavior analysis, where both clinical and research studies produce large volumes of diverse data at a rapid pace (i.e., big data). This article presents basic lessons for the behavior analytic researchers and clinicians regarding integration of data science into the field of behavior analysis. We provide guidance on how to collect, protect, and process the data, while highlighting the importance of collaborating with data scientists to select a proper machine learning model that aligns with the project goals and develop models with input from human experts. Here, we hope this serves as a guide to support the behavior analysts interested in the field of data science to advance their practice or research, and helps them avoid some common pitfalls.

42 ENGINEERING↗

Synthesis, characterization, and theoretical analysis of a plutonyl phosphine oxide complex

The interplay of bond strength and covalency are examined in AnO 2 Cl 2 (OPcy 3 ) 2 (An = Pu, U) complexes. The synthesis of trans-PuO 2 Cl 2 (OPcy 3 ) 2 , 1-Pu, has been carried out and confirmed by single crystal X-ray diffraction along with UV-vis-NIR, and 31 P NMR spectroscopies. Theoretical analysis finds that despite a higher calculated covalency for the Pu–Cl interaction, the Pu–OPcy 3 interaction is stronger due to the accumulation of electron density in the interatomic region. As a result, the coordination of equatorial ligands slightly decreases the strength of the Pu≡O yl interactions relative to the free gas phase (PuO 2 ) 2+ ion.

Windorff, Cory J.↗

Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex

The entry of the SARS-CoV-2, a causative agent of COVID-19, into human host cells is mediated by the SARS-CoV-2 spike (S) glycoprotein, which critically depends on the formation of complexes involving the spike protein receptor-binding domain (RBD) and the human cellular membrane receptor angiotensin-converting enzyme 2 (hACE2). Using classical site density functional theory (SDFT) and structural bioinformatics methods, we investigate binding and conformational properties of these complexes and study the overlooked role of water-mediated interactions. Analysis of the three-dimensional reference interaction site model (3DRISM) of SDFT indicates that water mediated interactions in the form of additional water bridges strongly increases the binding between SARS-CoV-2 spike protein and hACE2 compared to SARS-CoV-1-hACE2 complex. By analyzing structures of SARS-CoV-2 and SARS-CoV-1, we find that the homotrimer SARS-CoV-2 S receptor-binding domain (RBD) has expanded in size, indicating large conformational change relative to SARS-CoV-1 S protein. Protomer with the up-conformational form of RBD, which binds with hACE2, exhibits stronger intermolecular interactions at the RBD-ACE2 interface, with differential distributions and the inclusion of specific H-bonds in the CoV-2 complex. Further interface analysis has shown that interfacial water promotes and stabilizes the formation of CoV-2/hACE2 complex. This interaction causes a significant structural rigidification of the spike protein, favoring proteolytic processing of the S protein for the fusion of the viral and cellular membrane. Moreover, conformational dynamics simulations of RBD motions in SARS-CoV-2 and SARS-CoV-1 point to the role in modification of the RBD dynamics and their impact on infectivity.

3DRISM↗

Segmental Refinement: A Multigrid Technique for Data Locality

In this paper, we investigate a domain decomposed multigrid technique, termed segmental refinement, for solving general nonlinear elliptic boundary value problems. We extend the method first proposed in 1994 by analytically and experimentally investigating its complexity. We confirm that communication of traditional parallel multigrid is eliminated on fine grids, with modest amounts of extra work and storage, while maintaining the asymptotic exactness of full multigrid. We observe an accuracy dependence on the segmental refinement subdomain size, which was not considered in the original analysis. Finally, we present a communication complexity analysis that quantifies the communication costs ameliorated by segmental refinement and report performance results with up to 64K cores on a Cray XC30.

97 MATHEMATICS AND COMPUTING↗

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

We introduce Individual Component Maps of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiral response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chiral phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dicroism spectra of selected (Ag-Au)30(SR)18 monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.

Chang, Le↗

Tracking the Light-Induced Excited-State Dynamics and Structural Configurations of an Extraordinarily Long-Lived Metastable State at Room Temperature

Time-resolved X-ray (Tr-XAS) and optical transient absorption (OTA) spectroscopy in the pico-microsecond time scale coupled with Density Functional theory calculations are applied to study the light-induced spin crossover processes of a Fe-based macrocyclic complex in solution. Tr-XAS analysis after light illumination shows the formation of a seven-coordinated high spin quintet metastable state which relaxes to a six-coordinated high spin configuration before decaying to ground state. Kinetic analysis of the macrocyclic complex reveals an unprecedented long-lived decay lifetime of ~42.6 µs. Comparative studies with a non-macrocyclic counterpart illustrate a significantly shortened ~568-old decay lifetime of ~75 ns, and highlight the importance of the ligand arrangement in stabilizing the reactivity of the excited state. Lastly, OTA analysis shows the seven-coordinated high spin state to be formed within ~6.2 ps. Finally, these findings provide a complete understanding of the spin crossover reaction and relaxation pathways of the macrocyclic complex, and reveal the importance of a flexible coordination environment for their rational design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Composite Power System Reliability with Renewables and Customer Flexibility

Composite Power System Reliability is defined as the computational procedure that quantifies the probability that the power system will perform the function of delivering electric power to customers adequately, on a continuous basis and with an acceptable quality. This definition leaves many details undefined and exemplifies the ambiguity in reliability analysis. The increasing deployment of wind and PV creates additional uncertainties that make reliability analysis a rather complex issue. Because of increased uncertainty the need for composite reliability analysis and utilization of results in power system planning is critical. New approaches are emerging for dealing with these problems from the operational point of view, including demand response programs, tapping on customer and distributed resource flexibility and new control approaches. The key question to be addressed is: how the new operational paradigms affect composite power system reliability. Here, this paper presents the ongoing work of the IEEE Composite System Reliability Task Force of the IEEE PES Reliability, Risk, Probability Application (RRPA) Subcommittee.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Life Cycle Analysis of Greenhouse Gas Emissions for the Niagaran Reef Complex CO 2 -EOR Operations

A greenhouse gas emissions life cycle analysis (LCA) was completed for 22 years of carbon dioxide-enhanced oil recovery (CO 2 -EOR) operations at the Niagaran reef complex in the northern Michigan Basin based on research by the Midwest Regional Carbon Sequestration Partnership (MRCSP). The objective of the greenhouse gas LCA was to account for the total greenhouse gas emissions generated through the CO 2 -EOR process..

54 ENVIRONMENTAL SCIENCES↗

SU-F-P-64: The Impact of Plan Complexity Parameters On the Plan Quality and Deliverability of Volumetric Modulated Arc Therapy with Canonical Correlation Analysis

Purpose: To evaluate the impact of complexity indices on the plan quality and deliverability of volumetric modulated arc therapy (VMAT), and to determine the most significant parameters in the generation of an ideal VMAT plan. Methods: A multi-dimensional exploratory statistical method, canonical correlation analysis (CCA) was adopted to study the correlations between VMAT parameters of complexity, quality and deliverability, as well as their contribution weights with 32 two-arc VMAT nasopharyngeal cancer (NPC) patients and 31 one-arc VMAT prostate cancer patients. Results: The MU per arc (MU/Arc) and MU per control point (MU/CP) of NPC were 337.8±25.2 and 3.7±0.3, respectively, which were significantly lower than those of prostate cancer patients (MU/Arc : 506.9±95.4, MU/CP : 5.6±1.1). The plan complexity indices indicated that two-arc VMAT plans were more complex than one-arc VMAT plans. Plan quality comparison confirmed that one-arc VMAT plans had a high quality than two-arc VMAT plans. CCA results implied that plan complexity parameters were highly correlated with plan quality with the first two canonical correlations of 0.96, 0.88 (both p<0.001) and significantly correlated with deliverability with the first canonical correlation of 0.79 (p<0.001), plan quality and deliverability was also correlated with the first canonical correlation of 0.71 (p=0.02). Complexity parameters of MU/CP, segment area (SA) per CP, percent of MU/CP less 3 and planning target volume (PTV) were weighted heavily in correlation with plan quality and deliveability . Similar results obtained from individual NPC and prostate CCA analysis. Conclusion: Relationship between complexity, quality, and deliverability parameters were investigated with CCA. MU, SA related parameters and PTV volume were found to have strong effect on the plan quality and deliverability. The presented correlation among different quantified parameters could be used to improve the plan quality and the efficiency of the radiotherapy process when creating a complex VMAT plan.

60 APPLIED LIFE SCIENCES↗

Human Performance Analysis Depending on Operator Expertise (Student vs. Operator) and Simulator Complexity (Rancor Microworld vs. Compact Nuclear Simulator)

Human reliability analysis (HRA) evaluates human errors and provides human error probabilities (HEPs) for application in probabilistic safety assessment (PSA), which is a comprehensive safety assessment method for nuclear power plants (NPPs). Generally, HRA methods estimate HEPs based on human reliability data collected from actual historical measurement, simulator experiments, or expert judgement. Most recent HRA data collection studies focus on collecting data via full-scope main control room (MCR) simulators with actual licensed reactor operators. Contrary to this, Idaho National Laboratory (INL) has adopted a different approach, which attempts to collect HRA data based on experiment using simplified simulators and student participants by following the Simplified Human Error Experimental Program (SHEEP). This approach has a couple of advantages compared to full-scope data collection. Representatively, it has relatively low entry point for collecting HRA data, and secures large sample sizes with reasonable cost and labor. In the previous studies, we developed the SHEEP framework, then verified whether the data collected through the framework could support a representative full-scope data collection study, i.e., the Human Reliability Data Extraction (HuREX) study. Also, we analyzed human performance measurements depending on participant type (i.e., student vs. operator). In this paper, we analyze human performance data collected from an experiment comparing operator expertise and simulator complexity when using the more simplified simulator developed by INL, i.e., Rancor Microworld and the less simplified simulator, i.e., Compact Nuclear Simulator (CNS) developed by Korea Atomic Energy Research Institute (KAERI). Analysis of variance (ANOVA) tests and correlation analysis are used for analyzing the experimental data.

99 GENERAL AND MISCELLANEOUS↗