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DOE OSTI2022

Investigation of the Structure of Atomically Dispersed NiN x Sites in Ni and N-Doped Carbon Electrocatalysts by 61 Ni Mössbauer Spectroscopy and Simulations

Ni and nitrogen-doped carbons are selective catalysts for CO 2 reduction to CO (CO 2 R), but the hypothesized NiNx active sites are challenging to probe with traditional characterization methods. Here, we synthesize 61 Ni-enriched model catalysts, termed 61 NiPACN, in order to apply 61 Ni Mössbauer spectroscopy using synchrotron radiation ( 61 Ni-SR-MS) to characterize the structure of these atomically dispersed NiNx sites. First, we demonstrate that the CO 2 R results and standard characterization techniques (SEM, PXRD, XPS, XANES, EXAFS) point to the existence of dispersed Ni active sites. Then, 61 Ni-SR-MS reveal significant internal magnetic fields of ~5.4 T, which is characteristic of paramagnetic, high-spin Ni 2+ , in the 61NiPACN samples. Finally, theoretical calculations for a variety of Ni-N x moieties confirm that high-spin Ni 2+ is stable in non-planar, tetrahedrally distorted geometries, which results in calculated isotropic hyperfine coupling that is consistent with 61 Ni-SR-MS measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Shear strength of a refractory high entropy alloy MoNbTaVW under high pressure

Radial X-ray diffraction (R-XRD) was performed in situ using a Panoramic Diamond Anvil Cell on the refractory high entropy alloy MoNbTaVW. The lattice parameters were determined through a Le Bail fit using a body centered cubic (BCC) lattice of symmetry $Im$$\overline{3}$$m$ (international space group number 229). Upper and lower bounds to the shear strength were determined up to 80 GPa nonhydrostatically using copper as a pressure standard. The equation of state was derived at the magic angle ψ = 54.7° and yielded a bulk modulus of K 0 = 220.8 ± 1.65 GPa. The experimental lattice parameters and bulk modulus match closely with corresponding density functional theory (DFT) calculations. The BCC phase remains stable up to the highest pressure of 80 GPa studied and is shown to be elastically anisotropic. The shear strength was found to saturate around 70 GPa with a value of τ = 1.75 GPa, and the shear moduli are presented in different limits of iso-strain and iso-stress.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Implementation of early psychosis services in Latin America: A scoping review

Abstract Aim The evidence of the effectiveness and cost‐effectiveness of early intervention for psychosis (EIP) services has motivated their implementation worldwide. However, complex interventions of such EIP services require local adaptations to successfully match population needs and cultural differences. Latin America is a heterogenous region where EIP services are progressively being adopted. Our aim is to map such initiatives in the region with a focus on implementation outcomes. Methods A scoping review following the Preferred Reporting Items for Systematic review and Meta‐Analysis extension for Scoping Reviews guidelines was conducted. International and regional databases were searched for publications describing EIP programmes in the region. Besides mapping the services, we described implementation outcomes based on the Standards for Reporting Implementation Studies Checklist. Results Ten articles describing seven EIP initiatives from the region were found. Four countries were represented: Argentina, Brazil, Chile and Mexico. The implementation outcomes reporting was heterogenous, although it was possible to ascertain EIP services are feasible and adequate for the region's context. Also, there is some evidence of effectiveness in terms of reducing hospitalizations and improving symptoms. Information about fidelity measures was scarce and there was no information about costs or cost‐effectiveness. Conclusions Only a small proportion of Latin American countries have adopted EIP services. Although these programmes seem to be feasible and effective, data on other implementation outcomes, such as fidelity, cultural appropriateness, cost‐effectiveness and affordability are not available. This might in part explain why this effective approach has not been yet scaled‐up at nationwide levels.

Aceituno, David↗

DOE OSTI2021

Replete v. 2.0

SAND2021-15136 O Replete is a Java library that contains several common and useful utilities in a variety of categories including expression parsing, multi-threading, data pipelines, user interface, database connectivity, Unix shell emulation, information generalization, and Maven standardization. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

McClain, Jonathan↗

DOE OSTI2020

Cooperative Research and Development Agreement between National Energy Technology Laboratory and Pyrochem Catalyst Company [Abstract]

A catalytic converter is a key enabling technology for more advanced engine technologies to meet the more stringent fuel economy and emission standards of the future, particularly the requirement to treat emissions formed during a cold start (which account for between 60-80% of total emissions). As internal combustion engine technology is expected to remain a dominant force in the market, new and innovative catalyst technologies are needed with low temperature activity to reduce exhaust pollutants by 90% at temperatures as low as 150°C, with a performance lifetime that exceeds 150,000 miles of driving. Considering current catalyst technology only starts to convert pollutants at 200°C, the challenge is significant. Pyrochem Catalyst Company (PCC) has developed a promising PyroCatTM pyrochlore catalyst technology (that incorporates an NETL technology licensed by PCC), which has shown activity better than current state of the art and approaching the 150°C target. NETL and PCC will collaborate to transition PyroCatTM from lab-scale testing to commercialization through the generation of a commercially representative monolith catalyst that can be sent to automotive companies and catalyst manufacturers to validate in their reactor systems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Complete Performance Comparison Between the Optimized Image Construction Algorithm (U-MBIR) and the Existing Reconstruction Algorithm for Detecting Defects and Damage in Concrete

Reinforced concrete (RC) is a composite material subjected to mechanical, thermal, and chemical loads throughout its service life. Because of these external stressors and the susceptibility of RC structural members to shrinkage and microcracking, the material degrades throughout its life cycle. This deterioration can lead to a decrease in member capacity and, ultimately, poses a threat to the structural integrity. Thus, it is crucial that the damage caused by aging and degradation be monitored and assessed at regular intervals throughout the material’s service life. Since coring of the material is typically not feasible for in-service structural systems, non-destructive evaluation (NDE) methodologies are used to assess remaining structural capacity. NDE methods enable surface and subsurface examination without damaging or degrading the medium. Moreover, RC is a critical component of nuclear power plants; thus, its safety and reliability must be thoroughly examined throughout the life cycle of the structural system. Ultrasonic measurements have been an industry standard for both surface and subsurface inspections. To this end, Oak Ridge National Laboratory (ORNL) has researched and developed advanced image reconstruction algorithms to capture internal damage. The results and discussion presented herein summarize the current state of the ultrasonic model–based iterative reconstruction (U-MBIR) algorithm developed at ORNL. More specifically, this report presents a comparison between reconstruction images produced via a widely employed ultrasonic NDE technique—the synthetic aperture focusing technique (SAFT)—and the ORNL-developed U-MBIR algorithm. These NDE methodologies are demonstrated using ultrasonic data collected from four concrete specimens. Overall, the U-MBIR algorithm eliminates artifacts and noise that are typically present within the SAFT reconstructions, and it shows defects and anomalies more clearly than the SAFT images. In conclusion, this algorithm is suitable for identifying concrete defects, although more improvements and optimization could be done to better define internal defects.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Activation of lead coolant in Westinghouse lead fast reactor

The Westinghouse Lead-cooled Fast Reactor (LFR) is a medium-sized, passively safe, scalable reactor being developed by Westinghouse in collaboration with domestic and international organizations with the primary goals of reducing front-end capital cost and generating flexible and cost-competitive electricity while satisfying the highest standards in terms of safety and sustainability. An important aspect of new plant design is an assessment of activation level of its components so that an appropriate nuclear waste management plan can be established. As lead coolant is a distinguishing design feature of the LFR, its activation due to irradiation and the implications on establishing an appropriate waste disposal approach are important for engagement of project stakeholders, customers and nuclear safety regulators. This paper provides a brief description of the Westinghouse LFR design, a background on lead activation phenomenology, and then describes the methodology used for lead activation analysis performed with the computer code Serpent 2. It was determined that impurities naturally occurring in lead have the biggest contribution to lead activation. Corrosion and erosion products from the components immersed in lead can also be important contributors to lead activity and their impact can be limited by appropriate selection of materials and operating conditions. Polonium isotopes, resulting from bismuth generated from lead irradiation and its impurities, bring a notable contribution to the inhalation and ingestion doses during the plant operation and in the first years after the plant shutdown. However, it is not by far as important as for lead-bismuth coolant.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Applying Waveform Correlation to Reduce Seismic Analyst Workload Due to Repeating Mining Blasts

Agencies that monitor for underground nuclear tests are interested in techniques that automatically characterize mining blasts to reduce the human analyst effort required to produce high–quality event bulletins. Waveform correlation is effective in finding similar waveforms from repeating seismic events, including mining blasts. We report the results of an experiment to detect and identify mining blasts for two regions, Wyoming (U.S.A.) and Scandinavia, using waveform templates recorded by multiple International Monitoring System stations of the Preparatory Commission for the Comprehensive Nuclear–Test–Ban Treaty Organization (CTBTO PrepCom) for up to 10 yr prior to the time of interest. We discuss approaches for template selection, threshold setting, and event detection that are specialized for characterizing mining blasts using a sparse, global network. We apply the approaches to one week of data for each of the two regions to evaluate the potential for establishing a set of standards for waveform correlation processing of mining blasts that can be generally applied to operational monitoring systems with a sparse network. Here, we compare candidate events detected with our processing methods to the Reviewed Event Bulletin of the International Data Centre to assess potential reduction in analyst workload.

58 GEOSCIENCES↗

DOE OSTI2020

Applying Waveform Correlation to Mining Blasts Using a Global Sparse Network

Agencies that monitor for underground nuclear tests are interested in techniques that automatically characterize mining blasts to reduce the human analyst effort required to produce high-quality event bulletins. Waveform correlation is effective in finding similar waveforms from repeating seismic events, including mining blasts. We report the results of an experiment that uses waveform templates recorded by multiple International Monitoring System stations of the Preparatory Commission for the Comprehensive Nuclear-Test-Ban Treaty Organization for up to 10 years prior to the time period of interest to detect and identify mining blasts that occur during single weeks of study. We discuss approaches for template selection, threshold setting, and event detection that are specialized for mining blasts and a sparse, global network. We apply the approaches to two different weeks of study for each of two geographic regions, Wyoming and Scandinavia, to evaluate the potential for establishing a set of standards for waveform correlation processing of mining blasts that can be effective for operational monitoring systems with a sparse network. We compare candidate events detected with our processing methods to the Reviewed Event Bulletin of the International Data Centre to develop an intuition about potential reduction in analyst workload.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2024

XRF-XFS-XAS-Auto v1.0 - Beta release

This software allows to analyze XRF maps, XFS spectra and XAS spectra collected at the Advanced Light Source's Beamline 10.3.2. Features include: 1) XRF maps: - process XRF maps, all elemental maps are saved as bmp automatically and labeled with the incident energy used, the scale bar is also labeled and can be controlled. - XRF elemental correlation plots, save the correlation plots automatically - Extract single or multiple transects in XRF maps on one or several regions of interest, each transect profile is numbered and saved in a corresponding folder, along with the corresponding maps showing transect location. 2) XFS spectra - save in log10 scale the XFS spectra, either a single or multiple files all at once. The files are saved as .bmp. - XFS spectra are labeled according to tabulated fluorescence emission lines. 3) XAS spectra - allows to plot individual scalers in the raw data. - allows calibration of the spectra using an Io internal glitch present in all spectra and performing 1st derivative. - Least-square linear combination fitting of XANES or extended XANES spectra using a database of standards using 1, 2 or 3 components maximum. It also provides the 5 top combinations and provide the user for the possibility of saving the 2nd, 3rd, 4th and 5th best combinations in addition to the best one. The processed spectra (pre-edge background substracted, post-edge normalized), the fits and residuals are automatically saved. A table of the component, with fit% and SSN is provided and saved automatically as well.

Fakra, Sirine↗

DOE OSTI2023

Modeled Results of Four Residential Energy Efficiency Measure Packages for Deriving Advanced Building Construction Research Targets

The Advanced Building Construction (ABC) Initiative from the U.S. Department of Energy Building Technologies Office is working to accelerate industrialized construction innovations for decarbonizing buildings. To inform performance and cost targets for research under the ABC Initiative, this analysis used the ResStock™ tool to evaluate the energy savings, utility bill impacts, and carbon emissions impacts of four simulated upgrade packages with specific target performance levels on a large sample of residential dwelling units (approximately 550,000) representative of the U.S. housing stock.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Best Practices for Grid Communications

As the grid evolves, the communications architecture will need to evolve with it. That architecture affords a structured means by which the evolving complexities of the modern electric grid can be managed. This document provides best practices that can be implemented in the grid of today and evolve towards the grid and grid architecture of the future. The evolving grid and its control communications increasingly rely on commercial communications providers and a variety of technologies, from wireless (e.g., 5G, microwave, Wi-Fi) to wireline (fiber, copper) to radio communications (P25, other repeater-based systems), and all these communications systems rely on electric power. A reliable and resilient grid must account for this complex set of interdependencies in its planning activities, especially those involving restoration and recovery. The participation of all relevant parties in both planning and exercising of plans can prevent unexpected conditions that impede the reliable operation and recovery of the grid. Best practices for grid communications include using a Network Management System to document the operational state, define and monitor baselines, detect changes, and accelerate response to abnormalities. If transitioning from SONET to IP/packet-based systems, translating grid requirements into communications requirements for latency, bandwidth and throughput, IP packet delay variation, packet loss, and availability should inform and drive technology planning and selection as well as that communication system’s Quality of Service (QoS) policies and Service Level Agreements (SLAs). Secure and reliable timing is another key component of a reliable and resilient grid that can operate through adverse events. A trusted internal NTP configuration, an integrated and diverse timing delivery system, optimizing the timing architecture based on the transport technologies of the communications system, and using established standards can deliver the level of timing accuracy required by a range of time-sensitive power system applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Crankcase ventilation systems

An internal combustion engine may be used to compress natural gas for vehicle fuel. The engine may contain a plurality of gas compression cylinders, at least one standard combustion cylinder to drive the compression cylinders, and a common crankshaft in a crankcase coupling the compression cylinders and the at least one standard combustion cylinder. Some combustible gas being compressed may leak past the piston rings of the compression cylinders into the engine crankcase posing a safety concern. This invention eliminates this concern by actively flushing the crankcase at a higher rate than normal.

Babbitt, Guy Robert↗

DOE OSTI2024

The Schwinger-Keldysh coset construction

The coset construction is a tool for systematically building low energy effective actions for Nambu-Goldstone modes. This technique is typically used to compute time-ordered correlators appropriate for S-matrix computations for systems in their ground state. In this paper, we extend this technique to the Schwinger-Keldysh formalism, which enables one to calculate a wider variety of correlators and applies also to systems in a mixed state. We focus our attention on internal symmetries and demonstrate that, after identifying the appropriate symmetry breaking pattern, Schwinger-Keldysh effective actions for Nambu-Goldstone modes can be constructed using the standard rules of the coset construction. Particular emphasis is placed on the thermal state and ensuring that correlators satisfy the KMS relation. We also discuss explicitly the power counting scheme underlying our effective actions. We comment on the similarities and differences between our approach and others that have previously appeared in the literature. In particular, our prescription does not require the introduction of additional “diffusive” symmetries and retains the full non-linear structure generated by the coset construction. We conclude with a series of explicit examples, including a computation of the finite-temperature two-point functions of conserved spin currents in non-relativistic paramagnets, antiferromagnets, and ferromagnets. Along the way, we also clarify the discrete symmetries that set antiferromagnets apart from ferromagnets, and point out that the dynamical KMS symmetry must be implemented in different ways in these two systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Towards developing multiscale-multiphysics models and their surrogates for digital twins of metal additive manufacturing

Artificial intelligence (AI) embedded within digital models of manufacturing processes can be used to improve process productivity and product quality significantly. The application of such advanced capabilities particularly to highly digitalized processes such as metal additive manufacturing (AM) is likely to make those processes commercially more attractive. AI capabilities will reside within Digital Twins (DTs) which are living virtual replicas of the physical processes. DTs will be empowered to operate autonomously in a diagnostic control capacity to supervise processes and can be interrogated by the practitioner to inform the optimal processing route for any given product. The utility of the information gained from the DTs would depend on the quality of the digital models and, more importantly, their faster-solving surrogates which dwell within DTs for consultation during rapid decision-making. In this article, we point out the exceptional value of DTs in AM and focus on the need to create high-fidelity multiscale-multiphysics models for AM processes to feed the AI capabilities. We identify technical hurdles for their development, including those arising from the multiscale and multiphysics characteristics of the models, the difficulties in linking models of the subprocesses across scales and physics, and the scarcity of experimental data. We discuss the need for creating surrogate models using machine learning approaches for real-time problem-solving. We further identify non-technical barriers, such as the need for standardization and difficulties in collaborating across different types of institutions. We offer potential solutions for all these challenges, after reflecting on and researching discussions held at an international symposium on the subject in 2019. Here, we argue that a collaborative approach can not only help accelerate their development compared with disparate efforts, but also enhance the quality of the models by allowing modular development and linkages that account for interactions between the various sub-processes in AM. A high-level roadmap is suggested for starting such a collaboration.

36 MATERIALS SCIENCE↗

DOE OSTI2024

ATR NEXSHARE Fact Sheet

This fact sheet will provide information for the database of experimental facilities supported by the IAEA as outlined below: NEXSHARE: As part of the Nuclear Harmonization and Standardization Initiative (NHSI), the IAEA proposes to establish a Network for global cooperation and resource sharing for experiments and code validation between experimental facilities, SMRs design organizations, International Organizations and Technical Support Organizations (TSOs). The proposed Network, NEXSHARE, will be done in collaboration with the OECD/NEA. EXPERIMENTAL FACILITY DATABASE: As part of this activity, the IAEA is compiling a database of experimental facilities applicable to SMRs (including water cooled, high temperature gas cooled, molten salt and fast neutron spectrum reactors). This database will also form part of NEXSHARE and will be documented in an IAEA publication.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Ensemble Spread Behavior in Coupled Climate Models: Insights From the Energy Exascale Earth System Model Version 1 Large Ensemble

AbstractAssessing uncertainty in future climate projections requires understanding both internal climate variability and external forcing. For this reason, single‐model initial condition large ensembles (SMILEs) run with Earth System Models (ESMs) have recently become popular. Here we present a new 20‐member SMILE with the Energy Exascale Earth System Model version 1 (E3SMv1‐LE), which uses a “macro” initialization strategy choosing coupled atmosphere/ocean states based on inter‐basin contrasts in ocean heat content (OHC). The E3SMv1‐LE simulates tropical climate variability well, albeit with a muted warming trend over the twentieth century due to overly strong aerosol forcing. The E3SMv1‐LE's initial climate spread is comparable to other (larger) SMILEs, suggesting that maximizing inter‐basin ocean heat contrasts may be an efficient method of generating ensemble spread. We also compare different ensemble spread across multiple SMILEs, using surface air temperature and OHC. The Community Earth system Model version 1, the only ensemble which utilizes a “micro” initialization approach perturbing only atmospheric initial conditions, yields lower spread in the first ∼30 years. The E3SMv1‐LE exhibits a relatively large spread, with some evidence for anthropogenic forcing influencing spread in the late twentieth century. However, systematic effects of differing “macro” initialization strategies are difficult to detect, possibly resulting from differing model physics or responses to external forcing. Notably, the method of standardizing results affects ensemble spread: control simulations for most models have either large background trends or multi‐centennial variability in OHC. This spurious disequlibrium behavior is a substantial roadblock to understanding both internal climate variability and its response to forcing.

Stevenson, Samantha↗

DOE OSTI2026

Hybrid Dynamic Modeling of Smart Inverter

This letter proposes a novel hybrid method for assessing grid-connected three-phase converter interfaced resources (CIR) dynamics with the IEEE standard 1547-2018 grid support functions (GSFs), which blends physics and data-driven techniques. First, the letter derives an analytical model of a CIR to represent the internal physics and data-driven model (DDM) using a system identification algorithm to represent the rest of the dynamics, including the GSF. The derived hybrid model combines the analytical model of CIR and DDM, which balances accuracy and flexibility and is compared with the detailed switched model. Furthermore, the efficacy of the proposed approach to represent the advanced CIR dynamics is substantiated by power hardware-in-the-loop experiment data where real measurements from a commercial CIR are used to cross-validate the proposed approach. Furthermore, the results indicate that despite simple, the hybrid model accurately reproduces the dynamics of the detailed CIR model with an acceptable accuracy.

Data-driven model↗