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DOE OSTI2013

Closeout of CRADA JSA 2012S004: Chapter 5, Integrated Control System, of the document of the ESS Conceptual Design Report, publicly available at https://europeanspallationsource.se/accelerator-documents

The integrated control system (ICS) is responsible for the whole ESS machine and facility: accelerator, target, neutron scattering instruments and conventional facilities. This unified approach keeps the costs of development, maintenance and support relatively low. ESS has selected a standardised, field-proven controls framework, the Experimental Physics and Industrial Control System (EPICS), which was originally developed jointly by Argonne and Los Alamos National Laboratories. Complementing this selection are best practices and experience from similar facilities regarding platform standardisation, control system development and device integration and commissioning. The components of ICS include the control system core, the control boxes, the BLED database management system, and the human machine interface. The control system core is a set of systems and tools that make it possible for the control system to provide required data, information and services to engineers, operators, physicists and the facility itself. The core components are the timing system that makes possible clock synchronisation across the facility, the machine protection system (MPS) and the personnel protection system (PPS) that prevent damage to the machine and personnel, and a set of control system services. Control boxes are servers that control a collection of equipment (for example a radio frequency cavity). The integrated control system will include many control boxes that can be assigned to one supplier, such as an internal team, a collaborating institute or a commercial vendor. This approach facilitates a clear division of responsibilities and makes integration much easier. A control box is composed of a standardised hardware platform, components, development tools and services. On the top level, it interfaces with the core control system components (timing, MPS, PPS) and with the human-machine interface. At the bottom, it interfaces with the equipment and parts of the facility through a set of analog and digital signals, real-time control loops and other communication buses. The ICS central data management system is named BLED (beam line element databases). BLED is a set of databases, tools and services that is used to store, manage and access data. It holds vital control system configuration and physics-related (lattice) information about the accelerator, target and instruments. It facilitates control system configuration by bringing together direct input-output controller (IOC) con guration and real-time data from proton and neutron beam line models. BLED also simplifies development and speeds up the code-test-debug cycle. The set of tools that access BLED will be tailored to the needs of different categories of users, such as ESS staff physicists, engineers, and operators; external partner laboratories; and visiting experimental instrument users. The human-machine interface is vital to providing a high-quality experience to ICS users. It encompasses a wide array of devices and software tools, from control room screens to engineer terminal windows; from beam physics data tools to post-mortem data analysis tools. It serves users with a wide range of skills from widely varied backgrounds. The Controls Group is developing a set of user profiles to accommodate this diverse range of use-cases and users.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2023

CyTRICS Impact-Based Prioritization Process

Cyber Testing for Resilient Industrial Control Systems™ (CyTRICS™) is the Department of Energy’s (DOE’s) program for cybersecurity vulnerability testing, digital subcomponent enumeration, and forensic assessment. CyTRICS leverages best-in-class test facilities and analytic capabilities at six DOE National Laboratories and strategic partnerships with key stakeholders including technology developers, manufacturers, asset owners and operators, and interagency partners. During the program’s development, CyTRICS established a unique methodology for prioritizing digital components within operational technology (OT) and industrial control systems (ICS) in the Energy Sector Industrial Base (ESIB) for cyber vulnerability testing. The CyTRICS prioritization process leverages multiple characteristics of systems, components, and their contextual deployment to calculate a quantification of individual digital components for CyTRICS testing. The initial version of the CyTRICS prioritization process was premised largely upon the impact which could result to an energy sector industrial control system if the digital component under testing was compromised, either through malicious means, faulty engineering, or other modes. CyTRICS has termed this process the “CyTRICS Impact-based Prioritization Process.” This paper describes the factors identified for use in the Impact-based Prioritization process and identifies the rationale for inclusion. During development, three National Laboratories piloted this prioritization process and generated prioritization scores for seven systems. Following the piloting of the process, laboratory subject matter experts (SME) validated that the numerical scores generated by the prioritization process were consistent with their knowledge of the impact that may occur should any of these systems be disrupted. The following document explains how to perform the prioritization process to generate prioritization scores for energy sector systems. After outlining assumptions required to conduct the process, it describes how to identify and elicit data which can be leveraged to evaluate a system and assign numerical values for each factor. The prioritization process uses different weights on different factors; rationale for each weight is included within the paper. Additionally, the paper includes some recommendations for future enhancements to prioritization, including lessons learned from developing and piloting the process. Finally, a comprehensive appendix includes example documents to be leveraged by those looking to execute the prioritization process.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2013

Human capital needs - teaching, training and coordination for nuclear fuel cycle

Human capital is the accumulation of competencies, knowledge, social and creativity skills and personality attributes, which are necessary to perform work so as to produce economic value. In the frame of the nuclear fuel cycle, this is of paramount importance that the right human capital exists and in Europe this is fostered by a series of integrated or directed projects. The teaching, training and coordination will be discussed in the frame of University curricula with examples from several programs, like e.g. the Master of Nuclear Engineering at Chalmers University, Sweden and two FP7 EURATOM Projects: CINCH - a project for cooperation in nuclear chemistry - and ASGARD - a research project on advanced or novel nuclear fuels and their reprocessing issues for generation IV reactors. The integration of the university curricula in the market needs but also the anchoring in the research and future fuel cycles will be also discussed, with examples from the ASGARD project. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Process Simulation Role in the Development of New Alloys Based on Integrated Computational Material Science and Engineering

To accelerate the introduction of new materials and components, the development of metal casting processes requires the teaming between different disciplines, as multi-physical phenomena have to be considered simultaneously for the process design and optimization of mechanical properties. The required models for physical phenomena as well as their validation status for metal casting are reviewed. The data on materials properties, model validation, and relevant microstructure for materials properties are highlighted. One vehicle to accelerate the development of new materials is through combined experimental-computational efforts. Integrated computational/experimental practices are reviewed; strengths and weaknesses are identified with respect to metal casting processes. Specifically, the examples are given for the knowledge base established at Oak Ridge National Laboratory and computer models for predicting casting defects and microstructure distribution in aluminum alloy components.

Sabau, Adrian S↗

DOE OSTI2023

University Coalition for Fossil Fuel Energy Research

Following a nationwide open competition, the University Coalition for Fossil Energy Research (UCFER) was established in October 2015 through a cooperative agreement between Penn State and the Department of Energy (DOE) National Energy Technology Laboratory (NETL). Penn State lead UCFER with the objective of advancing basic and applied research for clean and low-carbon energy based on fossil fuels in support of the DOE’s mission. UCFER focused on research that improves the efficiency of production and use of fossil energy resources, while minimizing the environmental impacts and reducing greenhouse gas emissions. Penn State lead a team of nine universities (Massachusetts Institute of Technology, The Pennsylvania State University, Princeton University, Texas A&M University, University of Kentucky, University of Southern California, The University of Tulsa, University of Wyoming, and Virginia Polytechnic and State University) during the competition stage, adding seven more universities in 2017 (Carnegie Mellon University, Louisiana State University, The Ohio State University, University of North Dakota, University of Pittsburgh, University of Utah, and West Virginia University). This Coalition exhibited a wide geographical distribution across the U.S. bringing a wide variety of fossil energy expertise. This national university alliance was a major collaborative effort with NETL to address specific topics of R&D in NETL’s mission area, which involved one or more of NETL’s five core competencies (Geologic and Environmental Systems, Materials Engineering and Manufacturing, Energy Conversion Engineering, Systems Engineering and Analysis, and Computational Science and Engineering). The first five to six months of the project was the definitization stage. During this period, Penn State worked closely with NETL to finalize the Coalition organizational structure and By- Laws, prepare a statement of substantial involvement and a statement of project objectives, and develop operations and membership plans. A major component of this stage included preparing an execution plan to solicit research, evaluate proposals, recommend selected projects to NETL, and award projects. In addition, a plan was prepared to monitor projects, review projects, disseminate knowledge from research projects and develop an online system for Coalition research portfolio management. This included developing a website and several databases. The first of six rounds of solicitations started in mid-2016. Projects from the sixth solicitation started February 1, 2021, and ended January 31, 2023. Projects that were selected represented twelve technology lines. Approximately $16.6 million in funding was available for the six solicitations. Most of the funding was provided by DOE, Office of Fossil Energy (DOEFE) with the DOE Fuel Cells Technologies Office (DOE-FCTO) providing funding for a few projects. Coalition universities submitted 259 proposals in response to the solicitations, requesting approximately $67.0 million in funding, and forty-three projects were selected. However, one project withdrew after the principal investigator left the university. The management of the Coalition projects was a major activity by Penn State. Managing the Coalition projects consisted of monitoring the projects, reviewing the projects through annual technical review meetings, disseminating knowledge from the research projects, and developing an online system for Coalition research portfolio management. Penn State’s OMT monitored projects to ensure that all milestones (technical, schedule, budget) were met, expenditures were allowable, cost share (when applicable) were reported, and all technical reports were submitted. The OMT also posted the technical reports electronically on a secure members-only website for access and review by the Coalition members. Disseminating knowledge from the research projects was done through a website, newsletters, various meetings, conferences, journal articles, publicity/press releases, and project summaries that were prepared after each project was completed. Penn State kept NETL apprised of UCFER progress through quarterly reports (thirtyone were submitted by Penn State), verbal and written communications, yearly updates at the annual technical review meetings, and cost accrual reports. The UCFER project had a significant impacty. The UCFER program established the first national university alliance in fossil energy research with a major collaboration effort with DOE NETL that addressed specific topics in NETL’s research and development mission areas. It generated inter-university collaborations, which was another program interest. Twenty-two out of 259 proposals contained collaborations (≈8.5%) and three of forty-two funded projects involved inter-university collaborations (≈7.0%). The forty-two funded projects provided support at fourteen universities involving 269 personnel. Research was conducted by 106 faculty, 115 graduate and undergraduate students, forty-six research staff and post-doctoral scholars, and two visiting scholars. Students and post-doctoral scholars were also on-site at NETL through CRADAs. In addition, non-Coalition participants included six universities and sixteen companies and national laboratories. The non-Coalition participants were involved as subcontractors, providers of cost share, performed unpaid consultation and sample analysis, served as advisory board members, or were providers of samples and materials for testing. UCFER also produced visibility in that fifty-six refereed journal articles were published, fifty-seven conference papers and twenty-three posters were prepared, 190 presentations were given, eight patent applications were filed, two books/book chapters were written, and ten software codes were developed. Collaboration between NETL and the individual projects was a major requirement for all funded projects. This included NETL staff time to support collaboration, consultation, technical guidance, sample preparation and analysis, internships at NETL, on-site testing and equipment usage by Coalition participants at NETL, co-mentoring students, and coauthoring journal articles and conference papers. Collaboration was impacted by COVID-19 in that not all on-site activities could be performed. NETL personnel were coauthors on eight of the conference papers (fourteen percent of the conference papers that were prepared) and seventeen of the journal articles (thirty percent of the journal articles that were prepared). A website was developed for an online proposal solicitation and review process and to provide exposure to UCFER. A website analysis highlighted the large amount of member and general public interest in UCFER by interpreting access statistics from March 2016 through June 2023. Visitors to the site originated from many different organizations, businesses, and countries. The website provided a means to disseminate information to both the general public and the UCFER members and was successfully used for outreach activities. In addition, NETL required that RFP release, proposal submission, and proposal reviews all be performed online. Penn State successfully developed these capabilities in a secure section of the website, which were used throughout the UCFER project. It is recognized that each project had its technical successes. In addition, highlighted successes were compiled and summarized from the research projects. Information was requested from the PIs of completed projects. In addition, Penn State’s Operations Management Team reviewed subcontract reports to identify project successes. Examples of information requested from PIs included (not all-inclusive): new projects that have been funded as a result of UCFER funding; new commercial products; establishment of a new center; new patent; new software; best paper awards; highly-cited work; and graduate student successes. A total of forty-eight highlighted successes were reported.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

Learning dynamical systems from data: An introduction to physics-guided deep learning

Modeling complex physical dynamics is a fundamental task in science and engineering. Traditional physics-based models are first-principled, explainable, and sample-efficient. However, they often rely on strong modeling assumptions and expensive numerical integration, requiring significant computational resources and domain expertise. While deep learning (DL) provides efficient alternatives for modeling complex dynamics, they require a large amount of labeled training data. Furthermore, its predictions may disobey the governing physical laws and are difficult to interpret. Physics-guided DL aims to integrate first-principled physical knowledge into data-driven methods. It has the best of both worlds and is well equipped to better solve scientific problems. Recently, this field has gained great progress and has drawn considerable interest across discipline Here, we introduce the framework of physics-guided DL with a special emphasis on learning dynamical systems. We describe the learning pipeline and categorize state-of-the-art methods under this framework. We also offer our perspectives on the open challenges and emerging opportunities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Boiling and cavitation caused by transient heat transfer in superfluid helium-4

Superfluid helium-4 (He II) has been widely utilized as a coolant in various scientific and engineering applications due to its superior heat transfer capability. An important parameter required in the design of many He II based cooling systems is the peak heat flux $q^*$, which refers to the threshold heat flux above which boiling spontaneously occurs in He II. Past experimental and numerical studies showed that $q^*$ increases when the heating time $t_h$ is reduced, which leads to an intuitive expectation that very high $q^*$ may be achievable at sufficiently small $t_h$. Knowledge on how $q^*$ actually behaves at small $t_h$ is important for applications such as laser ablation in He II. Furthermore we present a numerical study on the evolution of the thermodynamic state of the He II in front of a planar heater by solving the He II two-fluid equations of motion. For an applied heat flux, we determine the heating time beyond which the He II near the heater transits to the vapor phase. As such, a curve correlating $q^*$ and $t_h$ can be obtained, which nicely reproduces some relevant experimental data. Surprisingly, we find that there exists a critical peak heat flux $q^*_c$, above which boiling occurs nearly instantaneously regardless of $t_h$. We reveal that the boiling in this regime is essentially cavitation caused by the combined effects of the first-sound and the second-sound waves in He II. Based on this physical picture, an analytical model for $q^*_c$ is developed, which reproduces the simulated $q^*_c$ values at various He II bath temperatures and hydrostatic head pressures. This work represents a major progress in our understanding of transient heat transfer in He II.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Stacking Domain Wall Magnons in Twisted van der Waals Magnets

In this report using bilayer CrI 3 as an example, we demonstrate that stacking domain walls in van der Waals magnets can host one-dimensional (1D) magnon channels, which have lower energies than bulk magnons. Interestingly, some magnon channels are hidden in magnetically homogeneous background and can only be inferred with the knowledge of stacking domain walls. Compared to 1D magnons confined in magnetic domain walls, 1D magnons in stacking domain walls are more stable against external perturbations. We show that the relaxed moiré superlattices of small-angle twisted bilayer CrI 3 is a natural realization of stacking domain walls and host interconnected moiré magnon network. Our Letter reveals the importance of stacking domain walls in understanding magnetic properties of van der Waals magnets and extends the scope of stacking engineering to magnetic dynamics.

2-dimensional system↗

DOE OSTI2021

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗

DOE OSTI2017

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Accident Tolerant Fuels High Impact Problem: Engineering Scale Models and Analysis

As part of the Department of Energy's Nuclear Energy Advanced Modeling and Simulation program, an Accident Tolerant Fuel High Impact Problem was initiated at the beginning of fiscal year 2015 to investigate the behavior of \usi\ fuel and iron-chromium-aluminum (FeCrAl) cladding under normal operating and accident reactor conditions. The High Impact Problem was created in response to the United States Department of Energy's renewed interest in accident tolerant materials after the events that occurred at the Fukushima Daiichi Nuclear Power Plant in 2011. The High Impact Problem is a multinational laboratory and university collaborative research effort between Idaho National Laboratory, Los Alamos National Laboratory, Argonne National Laboratory, and the University of Tennessee, Knoxville. This report summarizes the latest recommended material models to be used for engineering scale simulations based upon lower length scale analyses described elsewhere. Comparative analyses between traditional fuel rods (U 3 Si 2 /Zircaloy-4) and the proposed accident tolerant fuel rods (UO 2 /FeCrAl and U 3 Si 2 /Zircaloy-4) under normal operation, loss of coolant, and reactivity insertion conditions have been revisited using the latest state-of-the-art models implemented into the Bison fuel performance code. Sensitivity analyses have also been redone to take into account the latest knowledge on uncertain parameters.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Doping engineering: Next step toward room temperature performance of terahertz quantum cascade lasers

We hereby offer a comprehensive analysis of various factors that could potentially enable terahertz quantum cascade lasers (THz QCLs) to achieve room temperature performance. We thoroughly examine and integrate the latest findings from recent studies in the field. Our work goes beyond a mere analysis; it represents a nuanced and comprehensive exploration of the intricate factors influencing the performance of THz QCLs. Through a comprehensive and holistic approach, we propose novel insights that significantly contribute to advancing strategies for improving the temperature performance of THz QCLs. This all-encompassing perspective allows us not only to present a synthesis of existing knowledge but also to offer a fresh and nuanced strategy to improve the temperature performance of THz QCLs. We draw new conclusions from prior works, demonstrating that the key to enhancing THz QCL temperature performance involves not only optimizing interface quality but also strategically managing doping density, its spatial distribution, and profile. This is based on our results from different structures, such as two experimentally demonstrated devices: the spit-well resonant-phonon and the two-well injector direct-phonon schemes for THz QCLs, which allow efficient isolation of the laser levels from excited and continuum states. In these schemes, the doping profile has a setback that lessens the overlap of the doped region with the active laser states. Our work stands as a valuable resource for researchers seeking to gain a deeper understanding of the evolving landscape of THz technology. Furthermore, we present a novel strategy for future endeavors, providing an enhanced framework for continued exploration in this dynamic field. This strategy should pave the way to potentially reach higher temperatures than the latest records reached for T max of THz QCLs.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Degree of rate control and De Donder relations – An interpretation based on transition state theory

We describe sensitivities of elementary steps as salient parameters in determining the rate determining character of elementary steps within a reaction network and develop a formalism wherein the overall composite reaction is described by an apparent rate-determining step that is a sensitivity-weighted average of the elementary steps that comprise the reaction. Reaction parameters—apparent reaction orders, apparent enthalpy and entropy of activation—of the composite reaction network are determined within the framework we develop by application of transition state theory to the apparent rate-determining step. From this formalism we develop methods for determination of surface coverages by measuring only reaction orders, novel methods for discrimination between proposed mechanisms, a proof that the kinetic degrees of rate control sum to unity, and a proof for the relationship between fractional coverages and thermodynamic degrees of rate control. Two complementary formalisms for identifying rate-limiting transition states are broadly employed in chemical kinetics—De Donder relations based on measuring the thermodynamic driving forces of elementary steps during reaction and degrees of rate control based on knowledge of the kinetics of elementary reaction steps. Here, the formalism developed herein unifies these two strategies to elucidate in the most general case a relationship between the thermodynamic driving forces of elementary steps captured by the reversibilities and the kinetic and thermodynamic degrees of rate control.

42 ENGINEERING↗

DOE OSTI2023

Characterization of Quantum Frequency Processors

Frequency-bin qubits possess unique synergies with wavelength-multiplexed lightwave communications, suggesting valuable opportunities for quantum networking with the existing fiber-optic infrastructure. Although the coherent manipulation of frequency-bin states requires highly controllable multi-spectral-mode interference, the quantum frequency processor (QFP) provides a scalable path for gate synthesis leveraging standard telecom components. Here, we summarize the state of the art in experimental QFP characterization. Distinguishing between physically motivated “open box” approaches that treat the QFP as a multiport interferometer, and “black box” approaches that view the QFP as a general quantum operation, we highlight the assumptions and results of multiple techniques, including quantum process tomography of a tunable beamsplitter—to our knowledge the first full process tomography of any frequency-bin operation. Our findings should inform future characterization efforts as the QFP increasingly moves beyond proof-of-principle tabletop demonstrations toward integrated devices and deployed quantum networking experiments.

42 ENGINEERING↗

DOE OSTI2015

Deactivation and decommissioning web log analysis using big data technology - 15710

The D and D Knowledge Management Information Tool (D and D KM- IT) is a web-based knowledge management information tool built for the D and D user community. Big data is a massive volume of structured and unstructured datasets which is so large that it's difficult to process using traditional database techniques. Web logs are the repository of files which are generated automatically for any operation on the web site. Web log files generated from the D and D KM-IT will be processed using the Apache Hadoop Framework to extract meaningful data. Hadoop is an open-source software framework for storing and processing big data in a distributed environment on large clusters of commodity hardware. Hadoop framework consists of two main layers: Hadoop distributed file system (HDFS) and the Execution engine (MapReduce). Automatic parallelization and distribution; clean and simple programming abstraction. Implementation: Web log files from the D and D KM-IT server are fetched using Apache Flume and loaded into the Hadoop distributed file system. Using the Apache Hcatalog tool, the web log data is parsed and converted into a structured table format. A Pig program is developed to query the tables to retrieve and store the significant information onto the HDFS. The extracted data is fed to business visualization tools such as Microsoft Excel for analysis and reporting. Results The reports generated through the web log data processing will be analyzed to improve the usability and performance of the D and D KM-IT. Conclusion/Future Work: User keyword information can be explored to add new trending topics to the D and D KM-IT application. Statistics generated can be compared to analysis reports from existing analytical tools.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Programmable intrusion detection for distributed energy resources in cyber–physical networked microgrids

We present a programmable intrusion detection method is presented to identify the malicious attacks to distributed energy resources (DERs) in the cyber-physical networked microgrids. The proposed method injects small programmable signals into the system and uses the response to identify abnormal conditions. Because of the low or even zero inertia induced by integrations of DER power-electronic-interfaces, microgrids have very limited resilience capability; and thus, being sensitive to attacks. One microgrid's malfunction caused by attacks can easily propagate to its neighboring systems when several microgrids are connected, leading to catastrophic electricity supply failures. Through the presented method, malicious intrusions can be effectively detected, located, and defended for securing microgrids. Theoretical derivations are provided to define the programmable detection rules. The detection rule is easy and flexible to update, making it difficult for attack actors to gain the knowledge of the detection rules, in order to avoid being detected. Numerical results on a cyber-physical networked microgrids system show that the proposed method is effective and efficient in precisely locating intrusion attacks to the microgrids system.

42 ENGINEERING↗

DOE OSTI2016

Blending Education and Polymer Science: Semiautomated Creation of a Thermodynamic Property Database

Structured databases of chemical and physical properties play a central role in the everyday research activities of scientists and engineers. In materials science, researchers and engineers turn to these databases to quickly query, compare, and aggregate various properties, thereby allowing for the development or application of new materials. The vast majority of these databases have been generated manually, through decades of labor-intensive harvesting of information from the literature, yet while there are many examples of commonly used databases, a significant number of important properties remain locked within the tables, figures, and text of publications. The question addressed in our work is whether and to what extent the process of data collection can be automated. Students of the physical sciences and engineering are often confronted with the challenge of finding and applying property data from the literature, and a central aspect of their education is to develop the critical skills needed to identify such data and discern their meaning or validity. To address shortcomings associated with automated information extraction while simultaneously preparing the next generation of scientists for their future endeavors, we developed a novel course-based approach in which students develop skills in polymer chemistry and physics and apply their knowledge by assisting with the semiautomated creation of a thermodynamic property database.

Collaborative/Cooperative Learning↗

DOE OSTI2025

STREAMS guidelines: standards for technical reporting in environmental and host-associated microbiome studies

The interdisciplinary nature of microbiome research, coupled with the generation of complex multi-omics data, makes knowledge sharing challenging. The Strengthening the Organization and Reporting of Microbiome Studies (STORMS) guidelines provide a checklist for the reporting of study information, experimental design and analytical methods within a scientific manuscript on human microbiome research. Here, in this Consensus Statement, we present the standards for technical reporting in environmental and host-associated microbiome studies (STREAMS) guidelines. The guidelines expand on STORMS and include 67 items to support the reporting and review of environmental (for example, terrestrial, aquatic, atmospheric and engineered), synthetic and non-human host-associated microbiome studies in a standardized and machine-actionable manner. Based on input from 248 researchers spanning 28 countries, we provide detailed guidance, including comparisons with STORMS, and case studies that demonstrate the usage of the STREAMS guidelines. In conclusion, STREAMS, like STORMS, will be a living community resource updated by the Consortium with consensus-building input of the broader community.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Electrochemistry of PUREX: R is for Reduction and Ion Transfer

The PUREX (Plutonium, Uranium, Reduction, EXtraction) process is the foundation of all industrial activities that involve the recycling of plutonium and uranium from used nuclear fuel. With over 70 years of research, engineering, and operations, it can be argued that little opportunity is left for further discovery and new fundamental understandings regarding PUREX, in general, and tri-n-butyl phosphate (TBP), in particular. Through use of an advanced electroanalytical approach, molecular-level insights regarding the back-extraction of Pu(IV) by reductive separation is reported. Studies of model PUREX systems, with lanthanide ions extracted into 20 % TBP in n-dodecane, are used to demonstrate the approach. These studies reveal knowledge pertinent to mass transfer aspects of the biphasic reductive stripping reaction central to the separation of U and Pu in PUREX. Two lanthanide ions—Ce(IV) and Yb(III)—were extracted from their concentrated solutions in aqueous 3 M HNO 3 to expressly provide electrically conducting third phases to facilitate electrochemical data acquisition. To simplify the diabolically-complicated reductive separation aspects of PUREX, the controlled polarization of electrode surfaces was used to reduce Ce(IV) and Yb(III) in place of chemical reductants. Electroanalyses of the biphasic systems with Ce(IV) and Yb(III) using three-phase electrode differential pulse voltammetry demonstrate the effects of mass transfer across water-oil interfaces on the electrode potentials for the reduction to Ce(III) and Yb(II). These reductions trigger nitrate transfer out of the oil phase for Ce and proton transfer into the organic phase for Yb. This is in correlation with the transfer of the charge-neutral ion pairs Ce·3NO 3 and Yb·2NO 3 out of the oil phases. Here, the differences in ion transfer steps reflect significant variations in the equilibrium speciation of multinuclear Ce(IV) and mononuclear Yb(III) solvates of TBP in the oil phases and the loading of the organic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗