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At least 1,099 records · Page 61

A first principles study of energetics and electronic structural responses of uranium-based coordination polymers to Np incorporation

Abstract Recently developed coordination polymers (CPs) and metal organic frameworks (MOFs) may find applications in areas such as catalysis, hydrogen storage, and heavy metal immobilization. Research on the potential application of actinide-based CPs (An-CP/MOFs) is not as advanced as transition metal-based MOFs. In order to modify their structures necessary for optimizing thermodynamic and electronic properties, here, we described how a specific topology of a particular actinide-based CP or MOF responds to the incorporation of other actinides considering their diverse coordination chemistry associated with the multiple valence states and charge-balancing mechanisms. In this study, we apply a recently developed DFT-based method to determine the relative stability of transuranium incorporated CPs in comparison to their uranium counterpart considering both solid and aqueous state sources and sinks to understand the mechanism and energetics of charge-balanced Np 5+ incorporation into three uranium-based CPs. The calculated Np 5+ +H + incorporation energies for these CPs range from 0.33 to 0.52 eV, depending on the organic linker, when using the solid oxide Np source Np 2 O 5 and U sink UO 3 . Incorporation energies of these CPs using aqueous sources and sinks increase to 2.85–3.14 eV. The thermodynamic and structural analysis in this study aides in determining, why certain MOF topologies and ligands are selective for some actinides and not for others. This means that once this method is extended across a variety of CPs with their respective linker molecules and different actinides, it can be used to identify certain CPs with certain organic ligands being specific for certain actinides. This information can be used to construct CPs for actinide separation. This is the first determination of the electronic structure (band structure, density of states) of these uranium- and transuranium-based CPs which may eventually lead to design CPs with certain optical or catalytic properties. While the reduction of the DFT-determined-bandgap goes from 3.1 eV to 2.4 eV when going from CP1 to CP3, showing the influence of the linker, Np 6+ incorporation reduces the bandgap for CP1 and CP3, while increasing it for CP2. The coupled substitution of U 6+ →Np 5+ +H + reduces the bandgap significantly, but only for CP3.

Chemistry↗

Synthesis and structural characterization of a series of uranyl-betaine coordination complexes

Abstract Trimethylglycine and betainium class ionic liquids were employed in synthesizing six uranyl-betaine coordination complexes: [(μ 2 -(CH 3 )N 2 C 3 H 3 (CH 2 COO)) 2 (UO 2 (Cl)((CH 3 )N 2 C 3 H 3 (CH 2 COO))) 2 ] 2[N(SO 2 CF 3 ) 2 ] ( 1 ), [K][UO 2 (Cl) 3 ((CH 3 ) 3 NCH 2 COO)] ( 2 ), [(CH 3 ) 3 NCH 2 COOH][UO 2 (Cl) 3 ((CH 3 ) 3 NCH 2 COO)]·H 2 O ( 3 ), [LiUO 2 (μ 2 -(CH 3 ) 3 NCH 2 COO) 4 ] 3[N(SO 2 CF 3 ) 2 ] ( 4 ) {(μ 2 -(CH 3 ) 3 NCH 2 COO)UO 2 (NO 3 ) 2 ((CH 3 ) 3 NCH 2 COO)} 2 UO 2 (NO 3 ) 2 , UO 2 (NO 3 ) 2 (H 2 O) 2 ·H 2 O ( 5 ), and UO 2 (Cl) 2 (H 2 O)(μ 2 -(CH 3 ) 3 NCH 2 COO) ( 6 ). These complexes expound upon the variability of mono carboxyl-functionalized uranyl coordination complexes, providing an enhanced framework for investigations into the structural chemistry of analogous actinyl systems.

Crystallography↗

Application of the BISON Fuel Performance Code to the FUMEX-III Coordinated Research Project

INL recently participated in FUMEX-III, an International Atomic Energy Agency sponsored fuel modeling Coordinated Research Project. A main purpose of FUMEX-III is to compare code predictions to reliable experimental data. During the same time period, the INL initiated development of a new multidimensional (2D and 3D) multiphysics nuclear fuel performance code called BISON. Interactions with international fuel modeling researchers via FUMEX-III played a significant and important role in the BISON evolution, particularly influencing the selection of material and behavioral models which are now included in the code. BISON's ability to model integral fuel rod behavior did not mature until 2011, thus the only FUMEX-III case considered was the Riso3-GE7 experiment, which includes measurements of rod outer diameter following pellet clad mechanical interaction (PCMI) resulting from a power ramp late in fuel life. BISON comparisons to the Riso3-GE7 final rod diameter measurements are quite reasonable. The INL is very interested in participation in the next Fuel Modeling Coordinated Research Project and would like to see the project initiated as soon as possible.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Incorporation of the HYbrid Coordinate Ocean Model (HYCOM) into the Community Climate System Model (CCSM): Evaluation and Climate Applications (Final Report for DOE Grant DE-FG02-07ER64470)

The primary goal of the project entitled “Incorporation of the HYbrid Coordinate Ocean Model (HYCOM) into the Community Climate System Model (CCSM): Evaluation and Climate Applications” was to systematically investigate the performance of the HYbrid Coordinate Ocean Model (HYCOM) as an alternative oceanic component of the NCAR’s Community Climate System Model (CCSM). We have configured two versions of the fully coupled CCSM3/HYCOM: one with a medium resolution (T42) Community Atmospheric Model (CAM) and the other with higher resolution (T85). We have performed a comprehensive analysis of the 400-year fully coupled CCSM3/HYCOM simulations and compared the results with those from CCSM3/POP and with climatological observations, and also we have performed tuning of critical model parameters, including Smagorinsky viscosity, isopycnal diffusivity, and background vertical diffusivity. The analysis shows that most oceanic features are well represented in the CCSM3/HYCOM. The coupled CCSM3/HYCOM (T42) has been integrated for 400 years, and the results have been archived and transferred to the High Performance Computer in the Florida State Univesity. In the last year, we have made comprehensive diagnostics of the long-term simulations by the comparison with the original CCSM3/POP simulation and with the observations. To gain some understanding of the model biases, the mean climate and modes of climate variability of the two models are compared with observations. The examination includes the Northern and Southern Annular Modes (NAM and SAM), the Pacific-North-American (PNA) pattern, the Atlantic Multidecadal Oscillation (AMO), and the main Southern Ocean SST mode. We also compared the performance of ENSO simulation in the coupled models. This report summarizes the main findings from the comparison of long-term CCSM3/HYCOM and CCSM3/POP simulations.

54 ENVIRONMENTAL SCIENCES↗

Hot Coordinate Measuring Machine Technical Specifications and Requirements (U)

The goal of this document is to outline the technical specifications and requirements for a new Hot Coordinate Measuring Machine at TA-55. This document should be used in conjunction with the information provided from TA-55 Hot CMM Location Study and TA-55 Hot CMM Technology Assessment. All three documents will guide the user to the optimal coordinate measuring machine selection.

42 ENGINEERING↗

Hot Coordinate Measuring Machine Technology Assessment (U)

The goal of this report is to document a technology assessment performed following the guidance created by LA-UR-13-22870, “Hot Coordinate Measuring Machine Technical Specifications and Requirements (U)”. The intent was to capture specific values for technical specifications and requirements listed by the guide and assign a weight factors based on TA-55 importance. After the information was obtained, an optimal coordinate measuring machine for TA-55 was revealed – Hexagon’s Leitz Reference Xi 15.9.7. An internal look at on-site technology revealed that the current Hot CMM (Xcel 765) has the worst performance specification or accuracy statement of all CMMs currently at LANL. A look at Quindos license file options revealed that while most machines appear to have a standard set of options, some machines appear to be missing options and may contain unneeded ones. Controller firmware versions also appear to not be standardized at this time.

42 ENGINEERING↗

Award ER25750: Coordinated Infrastructure for Fault Tolerance Systems Indiana University Final Report

The main purpose of the Coordinated Infrastructure for Fault Tolerance in Systems initiative has been to conduct research with a goal of providing end-to-end fault tolerance on a systemwide basis for applications and other system software. While fault tolerance has been an integral part of most high-performance computing (HPC) system software developed over the past decade, it has been treated mostly as a collection of isolated stovepipes. Visibility and response to faults has typically been limited to the particular hardware and software subsystems in which they are initially observed. Little fault information is shared across subsystems, allowing little flexibility or control on a system-wide basis, making it practically impossible to provide cohesive end-to-end fault tolerance in support of scientific applications. As an example, consider faults such as communication link failures that can be seen by a network library but are not directly visible to the job scheduler, or consider faults related to node failures that can be detected by system monitoring software but are not inherently visible to the resource manager. If information about such faults could be shared by the network libraries or monitoring software, then other system software, such as a resource manager or job scheduler, could ensure that failed nodes or failed network links were excluded from further job allocations and that further diagnosis could be performed. As a founding member and one of the lead developers of the Open MPI project, our efforts over the course of this project have been focused on making Open MPI more robust to failures by supporting various fault tolerance techniques, and using fault information exchange and coordination between MPI and the HPC system software stack from the application, numeric libraries, and programming language runtime to other common system components such as jobs schedulers, resource managers, and monitoring tools.

97 MATHEMATICS AND COMPUTING↗

Transactive Control and Coordination of Distributed Assets for Ancillary Services

The need to diversify energy supplies, the need to mitigate energy-related environmental impact, and the entry of electric vehicles in large numbers present challenges and opportunities to power system professionals. Wind and solar power provide many benefits, and to reap the benefits the resulting increased variability—forecasted as well as unforecasted—should be addressed. A majority of states and the District of Columbia, representing over half of the total load, have passed renewable portfolio standards. California’s plans call for 33% renewable energy by 2020. For grid balancing and for meeting reliability standards, ancillary services are needed. The needs for these services are poised to increase significantly. Demand resources are receiving increasing attention as one means of providing the ancillary services. Control and coordination of a large number (~millions) of distributed smart grid assets requires innovative approaches. One such approach is transactive control and coordination (TC2)—a distributed, hierarchical, agent-based incentive and control system. The TC2 paradigm is to create a market-like control system in which participation is voluntary and the participant sets the price for participation. For transactions that are frequent, automation of bids and responses is necessary. Such an approach has been developed and demonstrated at the Pacific Northwest National Laboratory. The devices, typically thermostatically controlled heating, ventilating, and air conditioning (HVAC) loads, send their bids—the quantity of energy they need and, based on the consumer preferences encoded in a simple user interface, the price they are willing to pay. The typical bid period is 5 minutes. By aggregating all the bids, a demand curve is generated by the aggregating entity, and matched with a supply curve or supply constraint. The aggregator transmits the clearing price to the devices. The winning devices proceed to consume the energy they bid for and won. It is the purpose of this project to develop a similar approach for ancillary services. In this report, the following ancillary services are considered: spinning reserve, ramping, and regulation. These services are to be provided by the following devices: refrigerators, water heaters, clothes dryers, variable speed drives. We will assume that the variable speed drives operate an air handling fan in a commercial building.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Act as NARSTO Management Coordinator and Conduct Research In Support of NARSTO Activities

This grant funded the position of NARSTO Management Coordinator. NARSTO was a public-private partnership with members from government, utilities, industry, and academe in Canada, the United States and Mexico. NARSTO planed and coordinated independently sponsored projects and tasks designed to identify and resolve policy-relevant science questions related to a) Anthropogenic and biogenic air-pollution sources and emissions, b) The complex physical and chemical processes affecting the accumulation of pollutants in the troposphere (including greenhouse gases and aerosols), c) The potential of certain pollutants to react and generate oxidants and fine particles in the troposphere, d) The development, intercomparison, and application of atmospheric models, e) The development of monitoring studies and methodologies needed to assess emission control effectiveness for selected greenhouse gases and aerosols, air pollutants and their precursors, and f) The attainment of the national air-quality and climate-stabilization goals and standards established by each member Nation.

54 ENVIRONMENTAL SCIENCES↗

Summary of LANL FY18 Technical Interface Coordination with SHINE

In FY18, Los Alamos National Laboratory (LANL) provided technical support for SHINE emergent needs and technical interface coordination including coordination of SHINE CFD/Thermal Hydraulics/transient analysis conference calls, Mo-99 meetings and reviews, national laboratory conference calls, and program management activities such as reporting and tracking requirements for cur rent FY18 activities. LANLhas also provided general technology consultation support for emerging issues.

99 GENERAL AND MISCELLANEOUS↗

Summary of LANL FY19 Technical Interface Coordination with SHINE

In FY19, Los Alamos National Laboratory (LANL) provided technical support for SHINE emergent needs and technical interface coordination including coordination of SHINE CFD and thermal hydraulics conference calls, Mo-99 meetings and reviews, national laboratory conference calls, and program management activities such as reporting and tracking requirements for current FY19 activities. LANL has also provided general technology consultation support for emerging issues. LANL has participated in the bi-weekly conference calls with SHINE and other national laboratories regarding LANL’s current activities. Activities discussed include FY18 carryover items including the ANSYS Fluent-Nek5000 comparison study (for assessment of Nek5000 for coupled calculations), Supo 3-D CFD model geometry validation, and releasing CFD-MCNP coupled codes for the generic solution vessel simulations. Also, additional mid-year funded activities discussed during these conference calls include the ANL bubble experiment #2 collaboration. SHINE had a general technology consultation request in FY19. SHINE inquired about LANL’s capability to measure enrichment percentage of uranium samples, however, additional information is needed to continue. The meeting minutes for these activities are shown in Appendix A. LANL has also been providing monthly updates on the laboratory SharePoint site (managed by Pacific Northwest National Laboratory) regarding current FY19 activities. Monthly updates include current activity milestone and deliverable status, completion date updates and variances if applicable, and actual cost at the task dependent activity level. LANL attended several Mo-99 meetings and reviews in FY19. LANL attended the FY19 Mo-99 Laboratory Mid-Year Program and Financial Review at Argonne National Laboratory (ANL) on March 20-21, 2019, as well as the FY19 Mo-99 Program Meeting and Mid-Year Financial Review in Chicago, IL on April 29-30, 2019. LANL also attended the FY20 Laboratory Work Package Planning Meeting at ANL on June 4-6, 2019.

43 PARTICLE ACCELERATORS↗

Mapping of orthogonal 2D flux coordinates for two nearby magnetic X-points to logically rectangular domains

The behavior of plasmas in configurations with magnetic null points is of potential interest for a number of systems. Such nulls, sometimes referred to as X-points, a name strictly valid only for wellseparated nulls where magnetic separatrices cross at a right angle, may occur in only one component of the magnetic field, such as the poloidal field in a tokamak. Numerical simulations are often used to study and predict turbulence and transport in such systems. For cases with strong magnetic field such that the ion and electron gyro-frequencies are much larger that particle collision frequencies, there is a strong anisotropy in the plasma transport along the magnetic field compared to across the field. Because of the strong anisotropy, it is often advantageous for simulations to use a coordinate system based on magnetic flux surfaces together with a coordinate orthogonal to the flux surfaces. This report presents the topological considerations needed to construct the mapping on an orthogonal flux-surface mesh onto a logically rectangular domain often used in simulation codes of the divertor region of tokamaks having two nearby X-points, thus extending the mapping now common single-null or well-separated double nullpoint cases with one null located at the top and bottom of the device. This extension is especially relevant to study the capability of snowflake divertors in tokamaks for reducing the peak heat flux of exhaust plasma on the target plates [1-3]. The analysis presented here follows the analytic description of the poloidal magnetic field, B pol , near two closely-spaced X-points given by Ryutov [1-3]. This analysis is applicable to experimental devices where the two X-points are generated by distributed poloidal field coils and the plasma core current. This analytic description is used to identify topological features of an orthogonal mesh. A key parameter that specifies the various topology changes is the poloidal angle between the primary X-point and the second X-point, and the changes are associated with a set of critical angles. Understanding these changes leads to the final step in the mesh construction by identifying the locations of various regions or patches in configuration space and in a corresponding logically rectangular index space. UEDGE [4] and other 2-D fluid plasma simulation codes [5-7] describe the edge plasma of toroidally symmetric tokamak configurations with one or more X-points in a divertor region. The 2-D spatial mesh is usually based on a magnetic configuration produced by an MHD equilibrium code such as EFIT and written out as one or more “eqdsk” files. As illustrated in Fig. 1, the domain of the simulated plasma consists of several flux tubes bounded by poloidal magnetic flux surfaces. The number and spacing of the flux surfaces defines the “radial” resolution of the mesh. The “radial” direction is locally orthogonal to flux surfaces; the “poloidal” direction is locally parallel to flux surfaces. The “poloidal” resolution of the mesh is defined by the number of cells in the poloidal direction between adjacent flux surfaces. For boundary plasma transport codes used for tokamak configurations such as UEDGE it is convenient, though not necessary, to assume that all flux tubes have the same number of poloidal cells so the mesh is logically rectangular in index space, but does possess internal boundaries linking different sub-rectangles in the computational domain. The following sections of this report describe indexing schemes that map tokamak magnetic configurations with one or more x-points in the divertor region(s) onto a rectangular index space. Simulation results from the UEDGE code illustrate the schemes for a few configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Technical Interface Coordination with SHINE (FY2020 Summary)

In FY20, Los Alamos National Laboratory (LANL) performed technical interface coordination with SHINE including coordination of SHINE CFD and thermal hydraulics conference calls, national laboratory conference calls, and program management activities such as reporting and tracking requirements for current FY20 activities. SHINE did not request any general technology consultation support for emergent issues. LANL has participated in the bi-weekly conference calls with SHINE and other national laboratories regarding LANL’s current activities. Activities discussed include the Supo 3-D CFD model geometry validation, releasing the CFD-MCNP coupled codes for the generic solution vessel simulations, and the ANL bubble experiment #2 design, preparation, and collaboration.

07 ISOTOPE AND RADIATION SOURCES↗

Robust and resilient coordination of feeders with uncertain distributed energy resources: from real-time control to long-term planning

To enable flexible demand and ensure reliable and economical operation of distribution systems, we present a novel hierarchical scheme that actively coordinates responsive behind-the-meter grid resources, including distributed energy resources (DERs), to reliably manage each unbalanced distribution feeder and exploits the available flexibility to economically optimize the entire network. Each layer of the scheme employs advanced optimization methods at different timescales to ensure that the system operates within both grid and device limits. The hierarchy is validated in a large-scale realistic simulation based on data from the industry. Simulation results show that coordination of flexibility improves both system reliability and economics, and enables greater penetration of solar PV. Discussion is also provided on the practical viability of the required communications and controls to implement the presented scheme within a large DSO.

14 SOLAR ENERGY↗

Coordination and Planning for Water and Power System Resilience (Workshop Report)

Water and power utilities are interdependent, subject to many of the same natural and manmade hazards, and critical for the well-being of communities and society. In April 2021, a virtual workshop was held that brought together representatives from water, wastewater, and electric utilities; government organizations; water and electricity based professional associations; consulting firms; and researcher organizations to explore water and power system interdependencies and resilience. The workshop, organized by Pacific Northwest National Laboratory (PNNL) and funded by the United States Department of Energy (DOE) Water Power Technologies Office (WPTO), explored a vision for coordinated and resilient water and electric utilities of the future and identified barriers and strategies for increased coordination and integrated planning between water and power utilities. Workshop participants suggested next steps and areas where federal research and support would be beneficial. This report documents that key outcomes of the workshop.

13 HYDRO ENERGY↗

Nonconformance Report Coordinators (NCRCs) Training Course #57109 [Slides]

This course applies to persons performing work under P-330-6, Nonconformance Control and Reporting(NCR), who will be assigned the NCR Coordinator role. Upon completion of the course, employees will have a clear understanding of the unique role and responsibilities of an NCR Coordinator during the Initiation, Investigation and Closure Processes.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Overview and Commentary on Applying the Coordinated Vulnerability Disclosure Process to Photovoltaic System Devices

The rapid expansion of photovoltaic (PV) systems, particularly inverters, has introduced new cybersecurity challenges that threaten both local operations as well as the broader electrical grid’s stability. PV inverters, integrated into critical energy infrastructure are potential targets for cyber attacks due to vulnerabilities in firmware, remote access systems, and communication protocols. The Coordinated Vulnerability Disclosure (CVD) process, as defined by the Cybersecurity and Infrastructure Security Agency (CISA), provides a framework for identifying, reporting, and addressing these vulnerabilities in a transparent and collaborative manner. This report outlines the CVD process as it applies to PV systems, detailing the roles of key stakeholders, such as manufacturers, grid operators, and security researchers. The report also highlights specific challenges in managing vulnerabilities for new and legacy PV systems, which includes those introduced by insecure communications and third-party supply chain components. By adhering to the CVD process, the PV industry can mitigate cybersecurity risks, ensure regulatory compliance, and maintain consumer trust, while safeguarding the operational resilience of the energy grid. Ultimately, the effective coordination of vulnerability management is crucial for securing the future of PV systems within the critical electric grid infrastructure landscape.

14 SOLAR ENERGY↗

Interpreting Forced Oscillation Notifications from ESAMS: General Guidance for Reliability Coordinators

The Eastern Interconnection Situational Awareness Monitoring System (ESAMS) project demonstrated the feasibility of aggregating synchrophasor measurements from across an interconnection, analyzing them, and providing real-time wide-area situational awareness to system operators who may have excellent visibility within their footprint but lack an interconnection-wide view. An application within ESAMS that has garnered industry interest involves detecting forced oscillations visible across multiple areas, identifying the region where the oscillation originated from, quantifying the uncertainty in source localization results, and notifying users in real-time if the detected oscillation amplitudes cross a specified threshold. It is expected that system operators will utilize their internal SCADA/EMS/synchrophasor systems in conjunction with information provided by ESAMS to take effective mitigation actions if forced oscillation notifications are received. This report provides some general guidance on how the ESAMS information can be used for source localization and coordination among multiple reliability coordinators; and also identifies potential enhancements to ESAMS notifications for improved interpretability.

24 POWER TRANSMISSION AND DISTRIBUTION↗