Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models
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99 GENERAL AND MISCELLANEOUS↗
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Understanding the Quadrupole Mass Filter and Testing a High-Resolution QMS RGA for ITER
A common type of residual gas analyzer is the quadrupole mass spectrometer. One of the main components within this instrument is a mass filter known as the quadrupole. It is responsible for the selective throughput of the ionized gas particles - by ascending mass number - prior to ion impacts on the analyzer (or detector) surface from which the ion current signal is generated for processing. However, the quadrupole is not fully described in relation to the electric field characteristics and the function as an ion mass separator. This paper describes the basic origins of the electrical design, the intricate assembly criteria, and performance of the quadrupole within the spectrometer. A specialized quadrupole mass spectrometer is part of a configuration for a diagnostic gas analyzer system planned for ITER, a fusion research machine. It has a verified capability, essential as a diagnostic criterion for this reactor project, to successfully deconvolute the mass signals of Helium-4 and deuterium (reactor fuel exhaust gases, separated by only 0.026 atomic mass units), down to a relative three-percent concentration of the former gas. The associated preliminary testing, performed at the Oak Ridge National Laboratory, is also addressed. Finally, one of the key parameters used to express gas concentration, the relative sensitivity factor, will be explained, including an evaluation of dependency on other variables.
Marcus, Chris [ORNL] (ORCID:0000000190139636)↗
PCMDI - An Earth System Model Evaluation Project Lawrence Livermore National Laboratory Annual Report
This annual report describes the activities of PCMDI – An Earth System Model Evaluation Project for the period November 1, 2019 – June 30, 2020. PCMDI is a project at Lawrence Livermore National Laboratory that is funded by the Climate and Environmental Sciences Division (CESD) of the Department of Energy. PCMDI is funded by two efforts within CESD: The Regional and Global Model Analysis program area (Dr. Renu Joseph, program manager) and the Atmospheric Systems Research program (Dr. Shaima Nasiri and Jeffrey Stehr, program managers). As instructed by Drs. Joseph, Nasiri, and Stehr, we provide an annual report addressing sections 4 (Progress and Plans) and 5 (Staffing and Budget Summary) of the SFA Program Management and Performance Reporting Criteria.
54 ENVIRONMENTAL SCIENCES↗
Hydrogen Sustainable Infrastructure Guidelines (H2SIG)
Infrastructure interacts with major global challenges inclusive of climate change, resilience, equity and social justice, environmental protection and biodiversity, public health, and economic recovery. This effort directly addresses how to apply sustainability assessments to the unique aspects of hydrogen (H2) infrastructure projects using the Envision® sustainability framework developed by the Institute for Sustainable Infrastructure (ISI). Envision is a flexible system of criteria and performance objectives to aid decision makers and help project teams identify sustainable approaches during planning, design and construction of infrastructure projects that will continue throughout the project’s operations, maintenance, and end-of-life phases. The goal of this work is to support those interested in conducting sustainability assessments for hydrogen infrastructure projects. Through this work the team has developed hydrogen-specific guidelines and best practices to assist project developers, investors and regulators in straightforward application of the Envision framework to systematically enhance clarity and increase objectivity across hydrogen projects. Subject matter experts from 20 different organizations (industry, non-profits, municipalities, emissions regulators, national labs) were engaged through 7 focus groups to discuss the H2-prioritized Envision requirements and elements to be included in the guidelines. In addition to these guidelines, the team conducted case studies as a way of demonstrating and informing the guidelines and providing examples or ideas for implementing sustainability in future projects. Through this study, the authors found that hydrogen infrastructure projects can incorporate many sustainable practices including reducing GHG emissions affecting climate change, reducing air pollutant emissions affecting the health of communities, synergistically handling waste byproducts, integrating into existing infrastructure, incorporating renewable energy, and addressing equity and environmental justice. Additionally, hydrogen infrastructure projects could benefit from 2-way communication engagement and collaborative planning with stakeholders, educational awareness of hydrogen technology, tracking and reporting on water use and water quality, and including monetized environmental and social benefits in life-cycle cost estimates. This document is the final technical report for the Hydrogen Sustainability Assessment Methods for Project Development project. While the main focus of the report is to provide guidelines for applying sustainability to hydrogen infrastructure, there are sections within the appendix providing completed project tasks and methodology.
08 HYDROGEN↗
Applications of fuzzy logic and best-worst method for tritium sensor selection
Accurate assessment of tritium as a fuel source is critical in fusion reactions, necessitating effective sensor evaluation methods. This study investigates a multi-criteria decision-making framework for selecting tritium sensors, integrating fuzzy logic to enhance decision quality. Initial attempts at applying fuzzy logic were found to be too elementary and failed to capture the complexity of multi-criteria selection; this prompted a refined approach that incorporated expert insights and advanced ranking techniques for sensor evaluation. The research used a two-stage methodology. In the first stage, important criteria and sub-criteria for sensor performance were identified and defined. These criteria were then weighted and scored using a fuzzy best-worst method, drawing upon expert opinions to ensure relevance and validity. The second stage involved interpreting information about varying sensors to rank them based on their overall criteria scores, encouraging the selection of the most suitable options. The result of the study is a proposed method for effective sensor selection in fusion reactors, which in turn will significantly improve the reliability of tritium monitoring in fusion applications.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Solid Sorbent Cost Sensitivity Analysis: A Framework for UNF Reprocessing Sorbent Cost Comparison
Solid sorbents have been the subject of research and development across the U.S. Department of Energy national laboratory complex for many years. They are generally accepted as a safer alternative to cryogenic distillation for noble gas capture, and they present an easier pathway in development of long-term waste forms after iodine capture. As more types of sorbents have been proposed for capture of volatile radionuclides, it has become necessary to compare them based on performance and cost criteria. This report details cost and performance information for three promising sorbents and provides a cost sensitivity analysis. The goal of this analysis is to establish a framework which can be utilized to directly compare future sorbents, with differing properties, to the sorbents discussed in this report. Direct comparison is instrumental to making informed decisions to efficiently guide research and minimize laborious detours. In all cases, sorbent capacity is a major cost driver as it influences the mass of sorbent, operational footprint, and disposal cost requirements., However, sorbent price can greatly increase the cost of a capture technology. For sorbents used in krypton capture, the purity of krypton released to storage is the highest cost driver.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
The Role of Interface in Additively Manufactured Interpenetrating Composites
Additively Manufactured Interpenetrating Composites (AMIPCs) are a relatively new metal-metal chain composite in development for use in high energy absorption systems. In this system, reinforcing phase of additively manufactured continuous lattice configurations 316L austenitic stainless-steel is in melt infiltrated with a matrix phase of A356 aluminum-silicon casting alloy. Measurements and observations of this material system have shown that weakly bonded or open/porous interface between the reinforcement and matrix phases exhibits dramatically different mechanical properties of AMIPCs, which is not currently well understood. In this work, Finite Element Models (FEM) are used to model the effects of interfaces between the composite phases. Mechanical tensile tests measurements of various composite volume fractions and varying degrees of casting infiltration are also examined and used to show consistency with the FEM results. The outcome provides insight into material design criteria and performance predictions for new hybrid material systems with exceptional damage tolerance.
Allen, Jason↗
MODULARITY-AT-SCALE FOR COST COMPETITIVE DEPLOYMENT OF NUCLEAR ENERGY
Modularity options have been limited for traditional nuclear energy deployment due to the conventional light water reactor (LWR) safety requirements, such as high pressure retaining heavy and robust containment structures. However, a relatively new regulatory approach called ‘Functional Containment’ has potential to allow less expensive and more flexible designs for non LWRs. Functional containment provides flexibility in design and deployment based on risk informed and performance-based criteria, so that reactors are not over-designed. Non-nuclear industry has successfully used modular design approaches in automotive, aerospace, chemical processing, building construction, and ship building. These industries have shown that modular construction reduces construction time by around 30% - 50% compared to the conventional stick built approach. The nuclear industry can use similar approaches to reduce construction time and costs, balanced with safety requirements, using the functional containment approach. This paper discussing the background of modularity in nuclear energy, examples of less learned, modularity approaches in non-nuclear industries and the potential of cost and schedule savings through the emerging regulatory design flexibilities potentially enabling combination of modular deployment at different scales.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Mixed-Mechanism Stimulation Enabled Enhanced Geothermal Systems (CRADA FP00007509 Final Report)
In this project, we aimed to develop a robust, novel EGS design that would enable broad deployment of geothermal energy at costs competitive with other sources of renewable energy. The technical objectives included developing reservoir models for synthetic geothermal systems that meet target reservoir performance characteristics, performing a quantitative assessment of selection criteria for candidate geothermal sites, perform proppant studies under relevant geothermal conditions, and complete an induced seismicity risk analysis for potential geothermal development sites. The project team made significant progress towards these objectives. Specifically, we developed a prioritization to rank candidate sites for suitability of our technology based on 10 separate technical, operational, logistic, regulatory, and commercial criteria. The team performed laboratory testing at Lawrence Berkeley National Laboratory to characterize the functionality of several different types of proppant materials at temperatures of up to 200 C for durations of up to 9 weeks. We also created an Induced Seismicity Mitigation Plan for the top two sites selected for our future field demonstrations.
58 GEOSCIENCES↗
Modular High Temperature Gas-Cooled Reactor: Licensing Part I
NRC PRA Policy Statement motivates risk-informed, performance-based (RIPB) approach to modular High Temperature Gas-cooled Reactor (HTGR) licensing Complements traditional deterministic design approach to increase use of risk insights in design and licensing decisions Risk-informed approach: Explicit consideration to a broader set of challenges Logical prioritization of challenges Consideration of broader set of resources to defend against challenges Explicitly identifying and quantifying sources of uncertainty Better decision making by testing for sensitivity to key assumptions Performance-Based Approach: Measurable (or calculable) parameters for monitoring Objective criteria to assess performance
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
SWAT model application for evaluating agricultural conservation practice effectiveness in reducing phosphorous loss from the Western Lake Erie Basin
Lake Erie is threatened by eutrophication and harmful algal blooms due to excess nutrient loading from agricultural sources. Agricultural conservation practices (ACPs) have been developed and implemented to reduce nutrient losses but estimating ACP effectiveness is challenging. The Soil and Water Assessment Tool (SWAT) has been used to investigate ACP effectiveness for water quality improvement. Many SWAT applications have been developed by different investigators to evaluate ACP effectiveness for reducing nutrient, particularly phosphorus (P), loading in the agriculturally-dominated Western Lake Erie Basin (WLEB). Our objective is to establish what has been achieved by past modeling research and make suggestions for future applications and improvements. We synthesized the findings of 28 SWAT modeling studies within the WLEB. Models generally performed satisfactorily against accepted criteria for streamflow and sediment, but performance for P loads, like soluble reactive P, was mostly “unsatisfactory”. The “unsatisfactory” performance maybe due to imperfections and idealizations in model formulations and/or parameterization. Thus, simulations of P transport and transformation processes need improvement. In addition, model parameter selection is the key part of model set-up. Most SWAT modeling studies used default values during initial set-up, then performed calibration and validation. It was found that the calibrated P related parameter values varied widely across different studies, even within the same watershed with some values unrealistic for the study areas. The phenomena of different combinations of model parameters producing similar outputs indicates equifinality. Equifinality in the baseline model may impact results when ACPs are incorporated. Furthermore, the unrealistic values used in ACP assessment undermine the credibility of ACP effectiveness. Future model applications should try to re-examine the calibrated P parameters and make sure they are realistic for the study area as well as reduce equifinality by constraining the model with characterization of watershed conditions, better understanding of hydrologic processes, and parameter values based on real-world observations. As a result, future model applications should focus on improving P transport and transformation processes, using measured watershed characteristics for parameterization, and improving reflections of climate change, which could result in more accurate assessments of ACP effectiveness to meet targeted goals.
54 ENVIRONMENTAL SCIENCES↗
Assessment of CTF for Steady-state and Transient Post-CHF Conditions in Support of Time-at-Temperature Modeling Applications
The US nuclear industry is exploring options to improve operational economics and uprate the current fleet of light-water reactors by investigating transitioning to cladding performance–based safety criteria as opposed to the current limit, which requires complete avoidance of critical heat flux (CHF)/dryout. Past experience has shown that not all events leading to a dryout are severe enough to cause fuel performance degradation. Allowing temporary dryout of the fuel—that is, using a time-at-temperature (TaT) strategy—could allow for economic improvements via large power uprates and enhanced operational flexibility for current plants without compromising fuel integrity. To support this effort, the US Department of Energy is executing a comprehensive program that includes generating cladding material data under TaT conditions, developing new mechanistic models, and demonstrating modeling and simulation capabilities for transients of interest. This paper presents work performed to assess the CTF thermal-hydraulics subchannel code. CTF is a package used in the VERA core simulator, which will ultimately be used for TaT analysis. CTF will provide the thermal-hydraulic boundary conditions that will be needed for fuel performance analysis in the BISON code. Quantifying both the accuracy and uncertainty of post-CHF models will therefore be necessary. This paper outlines the strategy for the assessment of TaT and presents the results of using the steady-state and transient dryout experiments of the Boiling Fine-mesh Bundle Tests for CTF validation. The results show that the current model tends to overpredict steady-state critical power. This behavior translates to the transient tests, in which CTF is unable to capture transient dryout behavior. Some discussion of sensitivity analysis work being performed is provided to indicate which models must be further analyzed to properly model transient dryout and its uncertainty.
Salko Jr, Robert [ORNL] (ORCID:0000000253566679)↗
Unlocking Metamaterials At The Macro Scale (CRADA Final Report)
This project was part of the Cyclotron Road program, which supports scientific entrepreneurs in their efforts to commercialize novel technologies with potential to address energy, manufacturing and climate related issues. The participants' technology is a lightweight cellular material system which could be applied to a range of products and markets and offer benefits of reduced weight, cost, waste, and carbon footprint. The objective of the project was to investigate potential opportunities and de-risk technical and market barriers in pursuit of successful commercialization. This project’s purpose was to find market pathways and technical roadmaps for commercializing the lightweight cellular material technology. The main problems to overcome are the risks in both tech and market. On the technical side, performance, weight, cost and speed of manufacturing, and other scaleup problems needed to be addressed. On the market side, the challenges included finding product/market fit, developing business models and go to market strategies, and developing commercial relationships within various industries. Our approach typically started with market analysis, in order to identify potential applications where our technology could solve problems and address pain points. To do this, we performed customer discovery, interviewing hundreds of industry stakeholders along all parts of the value chain for a given product or industry. From here, we would develop technoeconomic models which combined aspects of numerical modeling for structural and mechanical performance based on criteria from customers or industry guidelines such as stiffness, strength, weight, and other physical properties. Then, this would be combined with detailed cost models to translate the engineering solution into a manufacturable, scalable product. The challenge here was to have equal or better performance at lower cost and higher speed than existing solutions.
36 MATERIALS SCIENCE↗
Searching for Suitable Binary Fluid for an Ejector Heat Pump for Domestic Water Heating
Water heating is a major source of energy consumption in the U.S. residential sector. Heat pumps can significantly increase the energy efficiency of water heating. An ejector heat pump (EHP) is a novel, thermally driven heat pump that uses an ejector as a thermocompressor. Choosing suitable working fluids is critical in developing high-performance EHPs. Therefore, this research screens binary fluid pairs (BFPs) for EHPs to produce domestic hot water at a high coefficient of performance (COP). The criteria for screening BFP candidates for EHP water heaters (EHPWHs) are established, and BFP candidates are shortlisted. This study identifies HFE7000, Novec649, HFE7100, HFE7200, and HFE7500 for the primary fluids and RE170, R600a, R600, and R1234ze(Z) for the secondary fluids. The thermodynamic model is employed to investigate the performance of EHPWHs using the shortlisted BFPs under various operating parameters, including the evaporation pressure of the primary working fluid in the high-temperature evaporator and the condensation temperature. In conclusion, the highest heating-cycle COP of 1.328 is achieved by an EHPWH operating with HFE7000/R600 at a condenser temperature of 50 °C and a pressure of 1.69 MPa in the high-temperature evaporator.
42 ENGINEERING↗
BISON fuel performance modeling optimization for experiment X447 and X447A using axial swelling and cladding strain measurements
With the recent need to qualify new reactor designs such as the Versatile Test Reactor (VTR), fuel performance calculations need to be performed to determine safety criteria of the proposed designs. In order to validate the fuel performance results obtained by a fuel performance code, BISON, for new reactor designs, legacy fuel from EBR-II and FFTF MFF with Post -Irradiation Examination (PIE) data need to be used as validation cases to benchmark models. Here in this work, BISON has been paired with the Fuels Irradiation & Physics Database (FIPD) and IFR Materials Information System (IMIS) to supply PIE data for comparison with simulations of EBR-II experiments X447/X447A. X447/X447A were assessed by implementing models for Fuel Cladding Chemical Interaction (FCCI) within BISON and optimizing the friction coefficient between the fuel surface and the cladding, the anisotropic swelling factor, and the HT9 first thermal creep scalar (which scales the first term in the HT9 creep equation) to best match the PIE axial fuel swelling height and cladding profilometry for all pins in X447/X447A. The optimal values were found using a generic algorithm developed to select different values for the three parameters until end criteria was met and error couldn’t be reduced further. The BISON-simulated cladding profilometry was evaluated using Standard Error of the Estimate (SEE) to account for the profile shape of the cladding profilometry. Optimal values for the friction coefficient, anisotropic fuel swelling factor, and HT9 first thermal creep scalar were found to best fit the BISON simulation results to the PIE measurements found in IMIS and FIPD. Improvements to current models are suggested to account for the underprediction of fuel swelling at low burnups and the overprediction of fuel swelling at higher burnups observed for the axial fuel swelling height. Although two pins in EBR-II X447/X447A (DP70 and DP75) were known to fail due to FCCI, none of the pins simulated in BISON reached a cumulative damage fraction (CDF) above 0.008 with FCCI correlations coupled in the BISON simulations. The error estimate generated for all pins in X447/X447A using optimal values was 209 µm, which is deemed acceptable.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment
Here we present the results for CAPRI Round 50, the fourth joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of twelve targets, including six dimers, three trimers, and three higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly related templates were found for the individual subunits. Twenty-five CAPRI groups including eight automatic servers submitted ~1250 models per target. Twenty groups including six servers participated in the CAPRI scoring challenge submitted ~190 models per target. The accuracy of the predicted models was evaluated using the classical CAPRI criteria. The prediction performance was measured by a weighted scoring scheme that takes into account the number of models of acceptable quality or higher submitted by each group as part of their five top-ranking models. Compared to the previous CASP-CAPRI challenge, top performing groups submitted such models for a larger fraction (70–75%) of the targets in this Round, but fewer of these models were of high accuracy. Scorer groups achieved stronger performance with more groups submitting correct models for 70–80% of the targets or achieving high accuracy predictions. Servers performed less well in general, except for the MDOCKPP and LZERD servers, who performed on par with human groups. In addition to these results, major advances in methodology are discussed, providing an informative overview of where the prediction of protein assemblies currently stands.
protein complexes↗
Battery detectives: Uncovering cathode impact on anode-free Li cell performance by operando NMR
Here, Anode-free Li-ion batteries could attain new levels of energy density, but challenges remain in controlling deposition and managing degradation. In this issue of Chem, Kwon et al. probe Li metal growth using operando NMR to unravel how cathode materials impact performance and establish criteria for the high-energy/low-cost design tradeoff.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Influence of building heat distribution temperatures on the energy performance and sizing of 5th generation district heating and cooling networks
This paper investigates the energy performance and sizing criteria of 5th generation district heating and cooling (5GDHC) networks as a function of the heat distribution temperature in the building systems connected to the district network. An energy simulation model of a 5GDHC network was developed in Modelica for a case study located in Denmark. Calculations were carried out for four different building heating systems. Simulation results show that reducing the heat distribution temperatures from 70 °C to 23 °C leads to around 40% annual electric energy savings (from 10.4 kWh/m 2 to 6.2 kWh/m 2 ) for the operation of the heat pumps. Heat distribution temperatures of 23 °C cause higher water mass flow rates through the network, leading to annual electric energy consumption for the circulation pumps that are almost doubled (from 0.16 kWh/m 2 to 0.3 kWh/m 2 ) compared to the reference case at 70 °C. Furthermore, the paper discusses how the results obtained from the Danish case study can be generalized and applied to other cases using a simplified mathematical approach. In conclusion, it is found that about 1.5% of electric energy savings can be achieved for each temperature degree reduction in the heat distribution system.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗