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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

SU-E-I-97: Smart Auto-Planning Framework in An EMR Environment (SAFEE)

Purpose: Our Radiation Oncology Department uses clinical practice guidelines for patient treatment, including normal tissue sparing and other dosimetric constraints. These practice guidelines were adapted from national guidelines, clinical trials, literature reviews, and practitioner's own experience. Modern treatment planning systems (TPS) have the capability of incorporating these practice guidelines to automatically create radiation therapy treatment plans with little human intervention. We are developing a software infrastructure to integrate clinical practice guidelines and radiation oncology electronic medical record (EMR) system into radiation therapy treatment planning system (TPS) for auto planning. Methods: Our Smart Auto-Planning Framework in an EMR environment (SAFEE) uses a software pipeline framework to integrate practice guidelines,EMR, and TPS together. The SAFEE system starts with retrieving diagnosis information and physician's prescription from the EMR system. After approval of contouring, SAFEE will automatically create plans according to our guidelines. Based on clinical objectives, SAFEE will automatically select treatment delivery techniques (such as, 3DRT/IMRT/VMAT) and optimize plans. When necessary, SAFEE will create multiple treatment plans with different combinations of parameters. SAFEE's pipeline structure makes it very flexible to integrate various techniques, such as, Model-Base Segmentation (MBS) and plan optimization algorithms, e.g., Multi-Criteria Optimization (MCO). In addition, SAFEE uses machine learning, data mining techniques, and an integrated database to create clinical knowledgebase and then answer clinical questions, such as, how to score plan quality or how volume overlap affects physicians' decision in beam and treatment technique selection. Results: In our institution, we use Varian Aria EMR system and RayStation TPS from RaySearch, whose ScriptService API allows control by external programs. These applications are the building blocks of our SAFEE system. Conclusion: SAFEE is a feasible method of integrating clinical information to develop an auto-planning paradigm to improve clinical workflow in cancer patient care.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Teaching Computational Reproducibility for Neuroimaging

We describe a project-based introduction to reproducible and collaborative neuroimaging analysis. Traditional teaching on neuroimaging usually consists of a series of lectures that emphasize the big picture rather than the foundations on which the techniques are based. The lectures are often paired with practical workshops in which students run imaging analyses using the graphical interface of specific neuroimaging software packages. Our experience suggests that this combination leaves the student with a superficial understanding of the underlying ideas, and an informal, inefficient, and inaccurate approach to analysis. To address these problems, we based our course around a substantial open-ended group project. This allowed us to teach: (a) computational tools to ensure computationally reproducible work, such as the Unix command line, structured code, version control, automated testing, and code review and (b) a clear understanding of the statistical techniques used for a basic analysis of a single run in an MR scanner. The emphasis we put on the group project showed the importance of standard computational tools for accuracy, efficiency, and collaboration. The projects were broadly successful in engaging students in working reproducibly on real scientific questions. We propose that a course on this model should be the foundation for future programs in neuroimaging. We believe it will also serve as a model for teaching efficient and reproducible research in other fields of computational science.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

A Full-scale Demonstration of Pressurized Water Reactor Core Design Optimization using Multi-Cycle Optimization Methodology

The U.S. nuclear sector encounters a difficulty in upholding essential safety standards while also securing economic viability for continued operation. Safety stands as a pivotal factor across all facets of operations within light-water reactor nuclear power plants. Achieving economic feasibility alongside safety can be facilitated through the utilization of a risk-informed framework, exemplified by the ongoing development within the Risk-Informed Systems Analysis Pathway under the auspices of the U.S. Department of Energy's LWRS Program. This initiative advocates for a diverse array of research and development endeavors aimed at optimizing both safety and economic efficacy within nuclear power plants, particularly pertinent as many plants contemplate second license renewals. The Risk-Informed Systems Analysis Pathway has two main goals: deploy methodologies and technologies that better represent safety margins and cost and safety factors and develop advanced applications that enable cost-effective plant operation. This report assesses the potential for resolving multi-cycle plant reload challenges through real-world scenarios utilizing the Plant ReLoad Optimization (PRLO) framework. This framework offers reactor core design developers analytic tools of reactor safety and fuel performance with the assistance of artificial intelligence (AI) to enhance core design solutions. Multi-objective genetic algorithm alongside acceleration techniques is explored as an enabling technology for improving fuel efficiency while upholding safety thresholds. The demonstration of multi-cycle core design optimization is performed. This report investigates the practical application of the PRLO platform in addressing real-world core design challenges, supporting AI efforts, and contrasting outcomes with those derived from heuristic or conventional algorithms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Demonstration of active neutron interrogation of special nuclear materials using a high-intensity short-pulse-laser-driven neutron source

Detecting shielded special nuclear material, such as nuclear explosives, is a difficult challenge pursued by non-proliferation, anti-terrorism, and nuclear security programs worldwide. Interrogation with intense fast-neutron pulses is a promising method to characterize concealed nuclear material rapidly but is limited by suitable source availability and proven instrumentation. In this study we have pioneered a demonstration of such an interrogation method using a high-intensity, short-pulse, laser-driven neutron source that offers potential benefits compared to conventional neutron sources. The measurement results reported here represent the first experimental demonstration of this interrogation approach on enriched uranium items and demonstrate the feasibility of a precise measurement using realistic nuclear materials, representative of field scenarios, even with just a single laser-driven neutron pulse. Bright pulsed sources can overcome the nuisance background of items with strong internal neutron sources, improving analytical power, while single-shot assay is attractive in high-throughput situations where time is at a premium. The science and technology of this type of neutron production is developing rapidly, and we anticipate that practical mobile interrogation systems will become available based on the detection concepts demonstrated here to meet the growing measurement needs.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2022

SAS4A/SASSYS-1 Validation with EBR-II Tests Performed During the SHRT Testing Program

The EBR-II sodium-cooled fast reactor supported a wide range of fast reactor research activities. The final fifteen years of operations at EBR-II were used for experiments and tests to demonstrate the importance of passive safety in liquid metal reactors and the capability of such systems to provide strong passive responses during off-normal conditions. The Shutdown Heat Removal Test program at EBR-II provided test data supporting the validation of computer codes for design, licensing, and operation of LMRs, among other objectives. The program included nearly sixty tests, most of which were protected and unprotected loss of flow and loss of heat sink tests run at various initial powers and flow rates. This report documents the results of modeling and simulation of tests from the Shutdown Heat Removal Test program to support validation of Argonne’s SAS4A/SASSYS-1 fast reactor safety analysis code. SHRT-17 was a protected loss of flow test where a loss of electrical power to all sodium coolant pumps was simulated to demonstrate the effectiveness of natural circulation cooling characteristics. SHRT-45R was an unprotected loss of flow test where the control rod scram function of the plant protection system was disabled to demonstrate the effectiveness of EBR-II’s passive reactivity feedbacks. BOP-301 and BOP-302R were unprotected loss of heat sink tests that demonstrated how reactivity feedback effects driven by changes to the core inlet temperature can shut down the fission process. This validation activity leverages modeling and simulation efforts that originated under an International Atomic Energy Agency Coordinated Research Project for benchmark analysis of the EBR-II Shutdown Heat Removal Tests. The SAS4A/SASSYS-1 models originally developed for the CRP have been modernized to utilize new code features and modeling practices. Differences between the predicted and measured test data were explored and the causes of these differences were identified as being due to modeling approximations, uncertainty in transient component behavior, and instrumentation uncertainties. Overall, it was concluded that for SHRT-17, SHRT-45R, BOP-301, and BOP-302R there was good agreement between the flow, power, and temperature predictions and the measured data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

OPTOM: Optimization of Parabolic Trough - Operations & Maintenance

The US Department of Energy’s SunShot goals look to reduce the cost of Concentrating Solar Power (CSP) technology to 5¢/kWh for baseload plants. This is about a 50% reduction from current costs. To achieve this cost target, a significant reduction in operation and maintenance (O&M) costs of 40 to 50% is likely needed. Advances are needed in the O&M practices of CSP plants if the technology is to achieve the SunShot cost goals. Digitization of plant performance and O&M data has become a new best practice in the world of renewable energy asset management. Owners and operators of large photovoltaic and wind power plants are working to digitize performance and O&M data at their existing assets, to improve their management of the facilities, to increase performance, reduce O&M costs, and lower the overall life cycle cost of ownership. CSP power plants are behind the curve of other technologies on the digitization of plant information to aid in the plant asset management. This project directly addresses the objective of digitizing the O&M data of the solar field, focusing on three areas: 1) creating a framework for sharing data and information, 2) creating a system for monitoring and managing the maintenance of the solar field collectors, and 3) developing analytic tools to identify issues in the solar field. According to the NREL CSP Best Practices Study, the current practice at many CSP plants is to rely on paper lists, spreadsheets, and email for monitoring and managing problems and maintenance in the solar field. The key element to digitize solar field O&M is the creation of a centralized data archive that all users and systems can interface with. This project developed a centralized relational database framework that allows users and applications to access and share data. Conventional power plants utilize Computerized Maintenance Management Systems (CMMSs) to track the corrective, preventive (scheduled), and predictive maintenance of equipment and subsystems in the power plant. CSP plants use these systems in the power block, but while these systems specialize at tracking maintenance on up to thousands of pieces of equipment, they are not well suited for tracking the tens or hundreds of thousands of components in large commercial CSP or photovoltaic solar fields. In this project we developed a new software application referred to as FieldStatus (TM). This is a specialized database program that is used to track the status of each collector and its components. This application is designed to complement the existing CMMS to enable improved tracking and management of maintenance activities in the solar field. One of the major maintenance tasks for solar fields is maintaining the cleanliness of the mirrors. Although seemingly a relatively straight forward task, it has often proven challenging to maintain high levels of cleanliness in an efficient and cost-effective manner. This project developed new tools and metrics for monitoring and optimizing solar field cleaning resources and overall solar field cleanliness.

14 SOLAR ENERGY↗
DOE OSTI2026

Aligning NASA Earth Science Data Stewardship with FAIR Principles: Outcomes, Recommendations, and Future Directions

The FAIR Principles—Findable, Accessible, Interoperable, and Reusable—offer a widely accepted framework for improving the sharing and reuse of digital scientific data by both human and machine users. Following these principles is critical for effective scientific data stewardship, broader scientific collaboration, and compliance with federal and agency data policies. This paper, based on the work of NASA’s Open, Free, and FAIR Working Group (O’FAIR WG) under the Earth Science Data Systems Program, presents an overview of how FAIR is being applied within NASA’s Earth science data landscape. It highlights ongoing progress and challenges, identifies FAIR-enabling resources, and offers recommendations and strategic actions to enhance the FAIRness of NASA-funded open and free Earth science data products. The FAIR-enabling resources identified underscore the vital role of NASA's existing enterprise processes, standards, tools, and infrastructures in supporting FAIR implementation. Our findings show strong performance in making NASA Earth science data more findable and accessible. However, further work is needed—especially in enhancing interoperability, so that different systems and tools can better understand and exchange data. This is especially important for enabling machine-driven discovery and analysis. We emphasize the importance of a balanced strategy that combines a centralized, top-down approach—focused on building enterprise-level capabilities and processes—with a decentralized, bottom-up approach driven by discipline-specific needs and community practices. We advocate for coordinated efforts to enhance (meta)data interoperability to facilitate seamless data and information sharing and exchange of Earth science data both within NASA and across other agencies managing Earth science data.

Data Product↗
DOE OSTI2021

IEA Wind Energy Task 37 - System Engineering - Aerodynamic Optimization Case Study

This paper presents the results from the first IEA Wind Task 37 aerodynamic optimization case study. 8 participants applied their optimization tools to a purely aerodynamic problem and the results were compared. Overall, the different tools produced widely different designs, while there was better agreement in the improvement achieved. This highlights the fact that further investigation is needed to try to understand these differences and develop best practices. There were too many differences between the different analysis and optimization codes to determine the sources of these differences. However, several potential sources of discrepancy were identified for further investigation. One hypothesis is that one potential source of discrepancy is that the design problem itself is relatively flat in design directions of constant loading. This flatness would impact the convergence in the optimization, while at the same time mean that discrepancies in the design itself would be less severe.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2021

IEA Wind Energy Task 37 System Engineering Aerodynamic Optimization Case Study: Preprint

This paper presents the results from the first IEA Wind Task 37 aerodynamic optimization case study. Eight participants applied their optimization tools to a purely aerodynamic problem and the results were compared. Overall, the different tools produced widely different designs, while there was better agreement in the improvement achieved. This highlights the fact that further investigation is needed to try to understand these differences and develop best practices. There were too many differences between the different analysis and optimization codes to determine the sources of these differences. However, several potential sources of discrepancy were identified for further investigation. One hypothesis is that one potential source of discrepancy is that the design problem itself is relatively flat in design directions of constant loading. This flatness would impact the convergence in the optimization, and at the same time mean that discrepancies in the design itself would be less severe.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2015

Los Alamos National Laboratory Ten-Year Site Plan FY 2016

The Los Alamos National Laboratory will continue to face a significant challenge over the next 25 years in balancing near-term needs while transforming the infrastructure to ensure long-term viability. The 2014 Los Alamos National Laboratory Strategic Plan emphasized that infrastructure must be modernized and maintained to fulfill diverse, complex, and evolving missions in a period of fl at or decreasing budgets. The large number of existing facilities will continue to age while safety, security, sustainability and compliance requirements will likely increase. The Laboratory must also continue to act as an environmental steward, reduce environmental risk, and improve sustainability. This plan identifies strategies that will enable the Laboratory to provide a flexible, responsive infrastructure within available resources. At the end of the 25 year period, the Laboratory will have achieved the following: New facilities construction and enduring facilities reinvestment to support critical capabilities; Improved energy efficiency and long-term sustainability practices; Modernized utility infrastructure to support future programmatic needs; Legacy cleanup and long-term environmental stewardship goals; Footprint reduction and nuclear infrastructure consolidation. Even in the face of new and significant pressures, the Laboratory will continue to take substantial steps to streamline operations, modernize the infrastructure, and fulfill its vision of being the premier national security science laboratory. The fiscal year (FY) 2016 Ten-Year Site Plan (TYSP) is consistent with previous TYSPs and incorporates updated information in accordance with National Nuclear Security Administration (NNSA) guidance. The TYSP is a vital planning component to meet the NNSA commitment to ensure the U.S. has a safe, secure, and reliable nuclear deterrent. The Laboratory also uses the TYSP as an integrated planning tool to guide development of an efficient and responsive infrastructure that effectively supports the Laboratory’s missions and workforce. Emphasizing the Laboratory’s core capabilities, this TYSP reflects the Laboratory’s role as a prominent contributor to NNSA missions through its programs and campaigns.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Adoption and use of e-invoicing in Greece

This paper investigates the adoption and use of electronic invoices (e-invoices) in Greek organizations. The study attempts to evaluate current practices applied in implementing e-invoicing. A field research has been conducted, which is based on a structured questionnaire. The target sample consisted of 42 Greek enterprises. The main issues of the investigation include the existing invoice processing practices, the barriers that prevent the extended adoption and use of e-invoicing, the observed benefits from e-invoicing implementation, and the strategic drivers for transition to e-invoicing. Currently, the use of e-invoicing in Greece is low. However, the research results testify that the adoption of e-invoicing in Greece is promising. Even though, a number of enterprises state that benefits of e-invoicing are not clear yet, the majority of enterprises agree that there are crucial financial priorities that e-invoicing is expected to support.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Tariff Setting in the District Heating Sector: Recommendations Based on International Experience

Ukraine’s district heating (DH) system is an essential resource for the country and has the potential to provide efficient, local, and renewable energy to a large share of the population. However, inefficient regulation and management have caused the sector to experience a vicious cycle of financial, operational, and technological problems. Overcoming these challenges and building a sustainable DH system requires comprehensive reforms, which could attract significant investment, improve the quality of services, and increase the efficiency of DH. One of the key elements of a comprehensive reform program should be a comprehensive reform of the tariff system. The purpose of this report is to provide analysis of European models for tariff regulation and recommendations for reforms to Ukraine’s DH tariff system. The report presents several case studies from European countries, followed by analysis of the current tariff system in Ukraine and barriers to effective regulation. Based on these findings, the report proposes actions Ukraine could take to improve the tariff regulatory system and promote a sustainable DH sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Double or Triple? Factors Influencing the Window Purchasing Decisions of High-Performance Home Builders

To better understand why triple-pane windows are so slow to catch on and to inform the development and adoption of a new approach to insulated windows, thin triple-pane windows (or thin triples), Pacific Northwest National Laboratory (PNNL) conducted a market assessment of the window purchasing practices of new home builders in 2018-19. While there are several players who can impact the adoption of new residential window technologies, this report focuses strictly on home builders and the key part they play in new window technology adoption. A better understanding of the motivations, experiences, and concerns expressed by new home builders regarding window purchases could inform efforts to develop and deliver thin triple-pane windows and lead to their widespread acceptance in the marketplace. For the past several years, the DOE has supported the development of a thin triple-pane window that uses a center pane of thin glass and krypton gas fill to produce an insulated glass unit (IGU) with nearly the same weight and the same thickness as a double-pane IGU but with the performance of the heavier, thicker, standard triple-pane windows available today. To conduct this study, PNNL interviewed 29 home builders who have participated in the DOE Zero Energy Ready Home (ZERH) program. These builders include many of the most active builders in the DOE ZERH program. Together, they have constructed 2,534 of the 3,417 homes certified through the DOE program as of April 1, 2019. In 2018, they constructed an estimated 1,040 homes and purchased an estimated 17,800 windows. This report summarizes the key findings from these interviews.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Development and Demonstration of Monitoring Strategies and Technologies -Modern2020 Project - 19317

The Modern2020 project aims at providing the means for developing and implementing an effective and efficient repository operational monitoring program, taking into account the requirements of specific national programs. The work allows advanced national radioactive waste disposal programs to design monitoring systems suitable for deployment when repositories start operating in the next decade and supports less developed programs and other stakeholders by illustrating how the national context can be taken into account in designing dedicated monitoring programs tailored to their national needs. The work has been established to understand what should be monitored within the frame of the wider safety cases and to provide methodology on how monitoring information can be used to support decision-making and to plan for responding to monitoring results. Several developments on innovative repository monitoring techniques (wireless data transmission, alternative power supply sources, new sensors, geophysical methods) has been done from the proof of feasibility stage to the technology development and demonstration phase. Innovative technical solutions facilitate the integration and flexibility of required monitoring components to ease the final implementation and adaptation of the monitoring system. Full-scale in-situ demonstrations of innovative monitoring techniques were done in way to evaluate the performance of the state-of-the-art, the innovative techniques and their comparison with conventional ones. Finally, we will introduce the experiences of the local public stakeholders that have been involved in the Modern2020 project by focusing on the participation in practice of the Belgian, French, Finnish and Swedish local stakeholders, This paper provides an overview of the European Commission Horizon2020 Modern2020 project's main goals and progress to date. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Integrated Data Collection Analysis (IDCA) Program - AN and Bullseye Smokeless Powder

The Integrated Data Collection Analysis (IDCA) program is conducting a proficiency study for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of ammonium nitrate (AN) mixed with Bullseye® smokeless powder (Gunpowder). The participants found the AN/Gunpowder to: 1) have a range of sensitivity to impact, comparable to or less than RDX, 2) be fairly insensitive to friction as measured by BAM and ABL, 3) have a range for ESD, from insensitive to more sensitive than PETN, and 4) have thermal sensitivity about the same as PETN and Gunpowder. This effort, funded by the Department of Homeland Security (DHS), is putting the issues of safe handling of these materials in perspective with standard military explosives. The study is adding SSST testing results for a broad suite of different HMEs to the literature. Ultimately the study has the potential to suggest new guidelines and methods and possibly establish the SSST testing accuracies needed when developing safe handling practices for HMEs. Each participating testing laboratory uses identical test materials and preparation methods. Note, however, the test procedures differ among the laboratories. The testing performers involved are Lawrence Livermore National Laboratory (LLNL), Los Alamos National Laboratory (LANL), Indian Head Division, Naval Surface Warfare Center, (NSWC IHD), Sandia National Laboratories (SNL), and Air Force Research Laboratory (AFRL/RXQL). These tests are conducted as a proficiency study in order to establish some consistency in test protocols, procedures, and experiments and to compare results when these testing variables cannot be made consistent. Keywords: Small-scale safety testing, proficiency test, impact-, friction-, spark discharge-, thermal testing, round-robin test, safety testing protocols, HME, RDX, potassium perchlorate, potassium chlorate, sodium chlorate, sugar, dodecane, PETN, carbon, ammonium nitrate, Gunpowder, Bullseye® smokeless powder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Construction Methodology Transformation for the Benefit of Workforce Development

Construction is a key economic engine driving both national and global economies. While manual, onsite construction methods dominate the U.S. construction industry, a major shift towards offsite methods has been underway due to its efficiency, speed, and potential cost savings. The workforce necessary for offsite construction growth does not exist in its current form because of the focus on onsite methodologies and the lack of exposure to offsite building methods at all levels of a student’s learning journey. The growth of the U.S. construction industry and competitiveness in an increasingly global construction market over the coming decades can only be supported by a dramatic increase in the use of offsite methods, which requires ramping up workforce training for certain skillsets. The goal of Construction Methodology Transformation for the Benefit of Workforce Development was to understand the opportunities and barriers in both education and industry and to identify best practices for offering curriculum and training to educators, industry, and students that would support skills needed for careers in offsite construction. Our team proposed combining three offsite construction workforce development needs: content development, exposure and training, and job placement - under a single Platform model that would increase experience and career opportunities for students and help match them with potential industry members. Through our proposed solution we expected to see: developed offsite curriculum being utilized by educators and students; an increase in the identification of construction technology and offsite construction methods; an average increase in knowledge gain of at least 25% after participation in pilots; better equipped candidates who are prepared for jobs in offsite construction; and a beta workforce development platform that helps build more pathways for students looking for careers in offsite construction. The two pilots included almost 250 students and resulted in an average knowledge gain of 37 percent. Our research has identified areas of opportunity, for both education and industry to make collaborative training programs more efficient and successful. The chosen techniques for this program are extremely effective when both the school and factory have solid processes and cultures in place to accept students into training programs. This project serves as an important stepping stone to industrywide collaboration to move workforce development for offsite construction forward across the country. With continued collaboration programs like this can provide much needed early exposure and training in offsite construction and we can begin to fill important positions for the future of construction.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Framework for structural online health monitoring of aging and degradation of secondary piping systems due to some aspects of erosion - 330

This paper describes the current state of research related to critical aspects of erosion and selected aspects of degradation of secondary piping systems in nuclear power plants (NPPs). The paper also proposes a framework for online health monitoring of aging and degradation of secondary piping. The framework consists of an integrated multi-sensor modality system, which can be used to monitor different piping configurations under different degradation conditions. The paper analyses the currently known degradation mechanisms and available monitoring techniques and practices. Based on this analysis, the structural health monitoring framework is proposed. There is unanimous agreement between industry experts and academic researchers that identifying and prioritizing inspection locations in secondary piping systems would eliminate many excessive in-service inspections. The proposed structural health monitoring framework takes aim at answering this challenge by combining long range guided wave technologies with other monitoring techniques, which can significantly increase the inspection length and pinpoint the locations that degraded the most. More widely, the paper suggests research efforts aimed at developing, validating, and deploying online corrosion monitoring techniques for complex geometries, which are pervasive in NPPs This transition to condition-based, risk-informed automated maintenance will contribute to a significant reduction of operations and maintenance costs that account for 80% of nuclear power generation costs. To address the issue of rising operating costs and economic viability, in 2017, companies that operate the national nuclear energy fleet started the Delivering the Nuclear Promise Initiative, which is a 3-year program aimed at maintaining operational focus and safety, increasing value, and improving efficiency. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts

In a combined experimental and first-principles density functional theory (DFT) study, benzene steam reforming (BSR) over MgAl 2 O 4 supported Rh and Ir catalysts was investigated. Experimentally, it has been found that both highly dispersed Rh and Ir clusters (1-2 nm) on the MgAl 2 O 4 spinel support are stable during the BSR in the temperature range of 700-850°C. Compared to the Ir/MgAl 2 O 4 catalyst, the Rh/MgAl 2 O 4 catalyst is more active with higher benzene turnover frequency and conversion. At typical steam conditions with the steam-to-carbon ratio > 12, the benzene conversion is only a weak function of the H 2 O concentration in the feed. This suggests that the initial benzene decomposition step rather than the benzene adsorption is most likely the rate-determined step in BSR over supported Rh and Ir catalysts. In order to understand the differences between the two catalysts, we followed with a comparative DFT study of initial benzene decomposition pathways over two representative model systems for each supported metal (Rh and Ir) catalysts. A periodic terrace (111) surface and an amorphous 50-atom metal cluster with a diameter of 1.0 nm were used to represent the two supported model catalysts under low and high dispersion conditions. Our DFT results show that the decreasing catalyst particle size enhances the benzene decomposition on supported Rh catalysts by lowering both C-C and C-H bond scission. The activation barriers of the C-C and the C-H bond scission decrease from 1.60 and 1.61 eV on the Rh(111) surface to 1.34 and 1.26 eV on the Rh50 cluster. For supported Ir catalysts, the decreasing particle size only affects the C-C scission. The activation barrier of the C-C scission of benzene decreases from 1.60 eV on the Ir(111) surface to 1.35 eV on the Ir50 cluster while the barriers of the C-H scission are practically the same. The experimentally measured higher BSR activity on the supported highly dispersed Rh catalyst can be rationalized by the thermodynamic limitation for the very first C-C bond scission of benzene on the small Ir50 catalyst. The C-C bond scission of benzene on the small Ir50 catalyst is highly endothermic although the barrier is competitive with the barriers of both the C-C and the C-H bond-breakings on the small Rh50 catalyst. The calculations also imply that, for the supported Rh catalysts the C-C and C-H bond scissions are competitive, independently of the Rh cluster sizes. After the initial dissociation step via either the C-C or the C-H bond scission, the C-H bond breaking seems to be more favorable rather than the C-C bond breaking on the larger Rh terrace surface. This work was financially supported by the United States Department of Energy’s Office of Biomass Program’s. Computing time was granted by a user project at the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗