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DOE OSTI2021

Physics-Informed Evolutionary Strategy Based Control for Mitigating Delayed Voltage Recovery

Here, in this work we propose a novel data-driven, real-time power system voltage stability control method based on the physics-informed guided meta evolutionary strategy (ES). The main objective is to quickly provide an adaptive control strategy to secure system voltage stability. The problem is challenging due to the high-dimensional feature of the power system model and the fast-changing and uncertain nature of power system operation scenarios. To this end, a model-free and derivative-free guided ES method is applied. The method is further combined with a meta-learning strategy to make the learnt control policy automatically adapted to unseen operation conditions and fault scenarios, which is highly desired for real-time emergency control. Last but not least, physical knowledge is embedded in the above method through a trainable action mask technique to rule out unnecessary load shedding actions for better learning and control performance. Case studies on the IEEE 300-bus system and comparisons with other state-of-the-art benchmark methods verify the superiority of the proposed physics-informed guided meta ES method in realizing fast and adaptive power system voltage stability control.

42 ENGINEERING↗

DOE OSTI2021

Deep-freeze graph training for latent learning

Scientific and engineering advances are primarily driven by multi-tier conceptual constructs and conditional theoretical frameworks. The theories allow predictions of hypothetical system responses, given a set of approximate conditions (ranges of applicability) imposed on latent parameters that cannot be measured directly. Learning to estimate the latent variables (Latent Learning) helps to pinpoint the anticipated range-edge anomalies and improves the confidence in interpretation, interpolation and extrapolation of limited experimental data. Due to high dimensionality and extreme non-linearity of the materials science problems, very large datasets are typically required for conventional data-driven model development. The vital experimental data collection, particularly on microstructural phases, is very challenging, which makes it difficult to compile a high-quality database. Incorporation of the domain knowledge into the computational graph structure, initialization and optimization processes presents a viable mechanism for developing accurate models, with limited datasets. Furthermore, this study successfully utilized the approach to build the Deep Freeze Graph (DeepFreG) by mapping known causality relationships and by digitizing empirical domain knowledge for Latent Learning (LL), with specific applications in materials science.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Breaking Through Historical Biases in Performance Assessments - 18056

Performance assessments (referred to as safety assessments internationally), which include mathematical modeling of natural and engineered systems for many hundreds and thousands of years, play an important role in decision-making for disposal of radioactive waste and cleanup of sites and facilities contaminated with radioactive material. These decisions can involve options costing hundreds of millions or even billions of dollars. Thus, it is critical to understand the underlying assumptions behind regulatory and technical aspects of these assessments to better understand and communicate the basis for decisions. Policy and technical biases deliberately built into early assessment approaches allowed safety margin to account for uncertainties known to be present, but not quantitatively assessed. Many of these biases (e.g., regulatory standards, human habits, effectiveness of waste forms, inadvertent intrusion assumptions, etc.) continue to exist in spite of advances in technical approaches and knowledge. These built-in biases, often not effectively communicated, can lead to misleading interpretation of results and potentially influence public confidence and costly regulatory decisions regarding the safety of a disposal facility or a closure action. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Methods identifying cost reduction potential for water electrolysis systems

The electrochemical reduction of water to form hydrogen is an emerging alternative for energy storage, where hydrogen can be used as a transportation fuel, combusted to generate electricity, utilized in a fuel cell, or used as a feedstock for chemical synthesis. Techno-economic analysis (TEA) is a valuable tool for understanding how to inform research directions that could make hydrogen from electrolysis cost competitive with that produced by conventional means like steam methane reforming. The current state of knowledge on TEA of electrolysis systems suggests cost reductions are likely to result from advances in system design and materials, scale-up of manufacturing processes, and learning by doing effects as electrolysis deployment increases. Future directions and opportunities for TEA of electrolysis systems include dispatchable operation in wholesale power markets, optimization of capital cost and system durability, and analysis of pathways for hydrogen to support economy-wide decarbonization.

08 HYDROGEN↗

DOE OSTI2016

Final Report “Electrical and mechanical characterization of rocks at the sub-millimeter scale” DE-SC0000757

The broad purpose of CSM's 6-year (3 years plus renewal) DOE project was to develop and apply new experimental physics technology to the material characterization of rocks at the grain scale or smaller. This is motivated by a knowledge that the bulk chemistry and physics of rocks are strongly influenced by processes occurring at the grain scale: the flow of fluids, cation exchange, the state of cementation of grains, and many more. It may also be possible in some cases to ``upscale'' or homogenize the mesoscopic properties of rocks in order to directly infer the large-scale properties of formations, but that is not our central goal. Understanding the physics and chemistry at the small scale is. During the first 3 years, most effort was devoted to developing and validating the near-field scanning technology. During the 3 year renewal phase, most effort was focused on applying the technology in the labs Professors Batzle (now deceased) in Geophysics and Prasad in Petroleum engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Sludge Batch 11 Assembly: Tank 26

Savannah River Mission Completion Nuclear Safety and Engineering Integration (SRMC-E) has requested that Savannah River National Laboratory (SRNL) perform Tank 26 characterization analyses in support of Sludge Batch 11 (SB11) assembly. This report provides important characterization of the slurry in Tank 26 prior to transfer from Tank 26 to Tank 51 that confirms the transfer is "Low Rem" and ensures the sludge concurs with the estimated transfer mass for the SB11 recipe. Two Tank 26 samples were delivered to SRNL and composited into a single sample in September 2023. The composite sample was analyzed for the following: density, weight percent solids, chemical composition, radionuclides, supernate corrosion control tests, and x-ray diffraction for burkeite, gibbsite, and boehmite. The slurry was also evaluated for sulfate washing behavior in order to provide knowledge on insoluble sulfate dissolution during Tank 51 sludge washing similar to a previous washing study performed in 2019. The Tank 26 sample results are consistent with and representative of PUREX sludge and the prior usage of Tank 26 as a feed tank for the 1F and 2F Evaporators.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Sludge Batch 11 Assembly: Tank 26 (Rev.1)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Basic Energy Sciences Roundtable: Opportunities for Basic Research for Next-Generation Quantum Systems

For decades, scientists have predicted that devices based on “quantum phenomena” will be able to store and manipulate information to provide radical new approaches for computing, communication, and sensing. However, only recently have quantum phenomena been incorporated into technologies for next-generation computers, sensors, and detectors that demonstrate performance characteristics rivaling those of their conventional counterparts. These devices clearly demonstrate the enormous potential for future quantum-based technologies. The novel quantum device capabilities currently envisioned include enhanced resolution in imaging, sensors, and detectors; advanced cryptography for more secure communication; and significantly larger computational capabilities at speeds far greater than those possible in classical computing. However, realizing these advances requires a detailed understanding of how quantum systems (including quantum materials or assemblies of trapped ions and electrons) behave, accurate knowledge of how to integrate the components into complex systems, and precise control of the structures. In this context, creating and controlling quantum states within molecules and materials offer exciting scientific opportunities for fundamental research, as well as for enabling next-generation quantum-based technologies. Numerous questions remain, ranging from how quantum interactions may enable innovation through the creation of novel quantum systems, to how these new quantum technologies can advance our understanding of matter and chemistry at the most fundamental levels. To address these questions and identify priority research opportunities (PROs), the US Department of Energy (DOE) Office of Basic Energy Sciences (BES) convened a roundtable of experts in quantum materials and quantum systems encompassing the fields of physics, chemistry, materials synthesis science, device engineering, detector technology, and atomic-scale characterization techniques. This group of experimentalists and theorists met on October 30–31, 2017, to explore scientific research opportunities in this rapidly moving field, in which BES support can play a key role in advancing and utilizing quantum information science (QIS). The goals of this roundtable were to define the unique roles for BES in this active research field and to provide input on future research directions, forming the basis for a coordinated, long-term research effort that will enable major advances in quantum-based science and technology. BES is uniquely positioned to advance this field because of its long history of fundamental research support for both materials and chemical sciences, along with its construction and operation of world-class scientific user facilities. Fundamental research in this area is strongly coupled to DOE efforts in scientific computing, high-energy physics, and accelerator/detector research and related to activities in “Beyond Moore’s Law” computing, next-generation semiconductor materials, and exascale computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Thermo-Hydraulic-Mechanical Modelling of the Full-Scale Emplacement (FE) Experiment at the Mont Terri Rock Laboratory - 16490

The Full-Scale Emplacement Experiment at the Mont Terri underground research laboratory is a heater test carried out in a gallery constructed in Opalinus Clay. The aim of the experiment is both to develop emplacement procedures for radioactive waste canisters and their surrounding backfill as well as understanding the thermo-hydro-mechanical effects of disposing of radioactive waste on the engineering materials and the host rock. Coupled thermo-hydro-mechanical models have been used to aid planning of the locations of sensors, to inform decisions on the schedule for turning on the heaters as well as to make predictions of the temperatures and water pressures in the bentonite and the Opalinus Clay. The FE Experiment was preceded by a number of other experiments at the Mont Terri laboratory at smaller scales, but with similar materials, which provided crucial input to the models and gave confidence in the general process understanding. Blind predictions were made prior to turning on the heaters, of the temperature and relative humidity in the bentonite surrounding the heaters. The comparison between the blind predictions and early data from the experiment show that knowledge gained from smaller scale experiments on similar materials has enabled good blind predictions to be made and gives confidence that temperature in the experiment is unlikely to rise to a level that could damage the sensors. It also demonstrates that the thermal properties of the disposal system are understood well enough to produce reliable estimates of temperature in the backfill. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

A Partnership between countries that endures today. The British Mission was a part of the Lab from 1943-1945

After 27 months of grueling hours and scientific secrecy amidst the pressure of a mounting death toll and Nazi Germany's own weapons development, it had come to an end. It was time to celebrate. On September 22, 1945, scientists, engineers and their families gathered at Fuller Lodge downtown to celebrate the success of the Los Alamos atomic bomb and the end of World War II. The party was hosted by members of the British Mission and their wives and included food, dancing and a satirical play based on the lighter moments of wartime life in Los Alamos. However, this party was more than just entertainment and a night of festivities, it also represented a partnership between countries that endures today.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2014

Multicomponent Protein Cage Architectures for Photocatalysis

The central focus of the work performed under this award has been to develop the bacteriophage P22 viral capsid as a vehicle for the encapsulation of catalyticaly active cargo materials and study their utility towards economic energy harvesting systems. We have demonstrated that the capsid of the bacteriophage P22 can be used to genetically program the assembly and encapsulation of a range of inorganic nanoparticles and protein cargoes. The P22 capsid uses a scaffold protein (SP) to direct the assembly of its coat protein (CP) into icosahedral capsids. By creating a genetic fusion of a desired cargo enzyme or a small peptide that can act as a nucleation site for subsequent NP growth, we have demonstrated the co-assembly of these SP-fusions and CP into stable “nano-reactors”. The cargo is sequestered inside the engineered capsid and can either be used directly as a nanocatalyst or for the nucleation and growth of inorganic or organic nanoparticles or polymers. The synthetic cargos (NP or polymers) were shown to have photocatalytic activity. The time dependent photophysics of a select few of these systems were studied to determine the underlying mechanisms and efficiency of light harversting. Enzyme cargos encapsulated within the P22 were thermally activated catalysts and their kinetic behavior was characterized. During the course of this work we have demonstrated that the method is a robust means to harness biology for materials applications and have initiated work into assembling the P22 nanoreactors into hierarchically ordered materials. The successful implementation of the work performed under this DOE grant provides us with a great deal of knowledge and a library of components to go forward towards the development of bioinspired catalytic materials for energy harvesting.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Component Test Facility (Comtest) Phase 1 Engineering For 760°C (1400°F) Advanced Ultrasupercritical (A-USC) Steam Generator Development

The Babcock & Wilcox Company (B&W) performed a Pre-Front End Engineering Design (Pre-FEED) of an A-USC steam superheater for a proposed component test program achieving 760°C (1400°F) steam temperature. This would lead to follow-on work in a Phase 2 and Phase 3 that would involve detail design, manufacturing, construction and operation of the ComTest. Phase 1 results have provided the engineering data necessary for proceeding to the next phase of ComTest. The steam generator superheater would subsequently supply the steam to an A-USC prototype intermediate pressure steam turbine. The ComTest program is important in that it will place functioning A-USC components in operation and in coordinated boiler and turbine service. It is also important to introduce the power plant operation and maintenance personnel to the level of skills required and provide the first background experience with hands-on training. The project will provide a means to exercise the complete supply chain events required in order to practice and perfect the process for A-USC power plant design, supply, manufacture, construction, commissioning, operation and maintenance. Representative participants will then be able to transfer knowledge and recommendations to the industry. ComTest is conceived in the manner of using a separate standalone plant facility that will not jeopardize the host facility or suffer from conflicting requirements in the host plant’s mission that could sacrifice the nickel alloy components and not achieve the testing goals. ComTest will utilize smaller quantities of the expensive materials and reduce the risk in the first operational practice for A-USC technology in the United States. Components at suitable scale in ComTest provide more assurance before putting them into practice in the full size A-USC demonstration plant.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2019

Designing and transforming yield-stress fluids

We review progress in designing and transforming multi-functional yield-stress fluids and give a perspective on the current state of knowledge that supports each step in the design process. We focus mainly on the rheological properties that make yield-stress fluids so useful and the trade-offs which need to be considered when working with these materials. Thinking in terms of "design with" and "design of' yield-stress fluids motivates how we can organize our scientific understanding of this field. "Design with" involves identification of rheological property requirements independent of the chemical formulation, e.g. for 3D direct-write printing which needs to accommodate a wide range of chemistry and material structures. "Design of includes microstructural considerations: conceptual models relating formulation to properties, quantitative models of formulation-structureproperty relations, and chemical transformation strategies for converting effective yield-stress fluids to be more useful solid engineering materials. Finally, future research directions are suggested at the intersection of chemistry, soft-matter physics, and material science in the context of our desire to design useful Theologically-complex functional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Sandia National Laboratories Ten-Year Site Plan (Fiscal Year 2016)

During the next 10 years, Sandia’s most critical investments are as follows: 1) Complete the Sandia Silicon Fabrication Revitalization (SSiFR) initiative to replace outdated microelectronics production tools, capital equipment, and processes at the Microsystems and Engineering Sciences Applications (MESA) Complex. 2) Plan, design, and construct the Rad Hard Foundry to sustain the microelectronics-trusted foundry capability in support of critical microsystems science and technology (S&T) for NNSA and SPP. 3) Plan, design, and construct the Weapons Engineering Facility (WEF) to recapitalize core NW capabilities in R&D facilities and excess major buildings that are at the end of their designed service lives. 4) Plan, design, and construct the Emergency Operations and Response Center (EORC) to provide emergency incident management from a modern facility that serves and supports both local and national response teams. 5) Continue to facilitate the deactivation and eventual renovation or demolition of Building 892, a 60-year old facility that is rapidly approaching functional obsolescence.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2023

Sister Rod Destructive Examinations (FY22) Appendix F: Cyclic Integrated Reversible-Bending Fatigue Tests

This report documents work performed under the Spent Fuel and Waste Disposition’s Spent Fuel and Waste Science and Technology program for the US Department of Energy (DOE) Office of Nuclear Energy (NE). This work was performed to fulfill Level 3 Milestone M3SF-22OR010201046, “Draft FY2022 ORNL Report on High Burnup Sibling Pin Testing Results,” within work package SF-22OR01020104 and is an update to the work reported in M2SF-22OR010201047, M2SF-21OR010201032, M2SF-19ORO010201026 and M2SF-19OR010201028. As a part of DOE NE High Burnup Spent Fuel Data Project, Oak Ridge National Laboratory (ORNL) is performing destructive examinations (DEs) of high burnup (HBU) (>45 GWd/MTU) spent nuclear fuel (SNF) rods from the North Anna Nuclear Power Station operated by Dominion Energy. The SNF rods, called sister rods or sibling rods, are all HBU and include four different kinds of fuel rod cladding: standard Zircaloy-4 (Zirc-4), low-tin (LT) Zirc-4, ZIRLO, and M5. The DEs are being conducted to obtain a baseline of the HBU rods’ condition before dry storage and are focused on understanding overall SNF rod strength and durability. Composite fuel and defueled cladding will be tested to derive material properties. Although the data generated can be used for multiple purposes, one primary goal for obtaining the post-irradiation examination data and the associated measured mechanical properties is to support SNF dry storage licensing and relicensing activities by (1) addressing identified knowledge gaps and (2) enhancing the technical basis for post-storage transportation, handling, and subsequent disposition. This appendix documents the status of the ORNL Phase 1 DE activities related to tests of the sister rods using the Cyclic Integrated Reversible-Bending Fatigue Tester (CIRFT) in Phase 1 of the sister rod test program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Can we safely go to 200 °C? An integrated approach to assessing impacts to the engineered barrier system in a high-temperature repository

Abstract. This presentation gives on overview of the complex thermo-hydro-mechanical-chemical (THMC) processes occurring during the disposal of heat-producing high-level radioactive waste in geologic repositories. A specific focus is on the role of compacted bentonite, which is commonly used as an engineered backfill material for emplacement tunnels because of its low permeability, high swelling pressure, and radionuclide retention capacity. Laboratory and field tests integrated with THMC modeling have provided an effective way to deepen our understanding of temperature-related perturbations in the engineered barrier system; however, most of this work has been conducted for maximum temperatures around 100 ∘C. In contrast, some international disposal programs have recently started investigations to understand whether local temperatures in the bentonite of up to 200 ∘C could be tolerated with no significant changes to safety relevant properties. Raising the maximum temperature is attractive for economical and safety reasons but faces the challenge of exposing the bentonite to significant temperature increases. Strong thermal gradients may induce complex moisture transport processes while geochemical processes, such as cementation and perhaps also illitization effects may occur, all of which could strongly affect the bentonite and near-field rock properties. Here, we present initial investigations of repository behavior exposed to strongly elevated temperatures. We will start discussing our current knowledge base for temperature effects in repositories exposed to a maximum temperature of 100 ∘C, based on data and related modeling analysis from a large heater experiment conducted for over 18 years in the Grimsel Test Site in Switzerland. We then show results from coupled THMC simulations of a nuclear waste repository in a clay formation exposed to a maximum temperature of 200 ∘C. We also explore preliminary data from a bench-scale laboratory mock-up experiment, which was designed to represent the strong THMC gradients occurring in a “hot” repository, and we finally touch on a full-scale field heater test to be conducted soon in the Grimsel Test Site underground research laboratory in Switzerland (referred to as HotBENT).

Birkholzer, Jens T. (ORCID:0000000279891912)↗

DOE OSTI2016

Improved Understanding toward Sliding Bubble Effect on Wall Heat Transfer in Subcooled Boiling Flow

The significance of bubble sliding on wall heat transfer under boiling and condensing conditions has consistently been reported by previous researchers, causing increasing attention within boiling heat transfer community. The authors' recent work for subcooled flow boiling experiment, also clearly shows the strong influence of sliding bubbles in wall heat transfer. However, despite the importance as well as the interest for the sliding bubbles both in experiment and CFD modelling, the mechanism of wall heat transfer induced by sliding bubbles has still barely been known. This mainly results from the fact that proper experimental data and physical insight based on them are largely lacking. This paper presents the authors' work to improve the insight toward the wall heat transfer mechanism associated with sliding bubbles. In particular, effort has been dedicated to identifying the knowledge gap between the actual physics and the CFD boiling models. Specifically, of major interest is the 'wall area of bubble influence' which is one of the important factors considered in most wall heat flux partitioning models to evaluate the heat transfer process like quenching. The experimental observation presented in this paper reveals the limitation of existing models and suggests the new physical insight needed to improve them. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Universal Surface Engineering of Transition Metals for Superior Electrocatalytic Hydrogen Evolution in Neutral Water

The development of low-cost hybrid water splitting-biosynthetic systems that mimic natural photosynthesis to achieve solar-to-chemical conversion is of great promise for future energy demands. However, it is often limited by the kinetically sluggish hydrogen evolution reaction (HER) on the surface of nonprecious transition metal catalysts in neutral media. It is thus highly desirable to rationally tailor the reaction interface to boost the neutral HER catalytic kinetics. Herein, we report a general surface nitrogen modification of diverse transition metals (e.g., iron, cobalt, nickel, copper, and nickel-cobalt alloy), accomplished by a facile low-temperature ammonium carbonate treatment, for significantly improved hydrogen generation from neutral water. Various physicochemical characterization techniques including synchrotron X-ray absorption spectroscopy (XAS) and theory modeling demonstrate that the surface nitrogen modification does not change the chemical composition of the underlying transition metals. Notably, the resulting nitrogen-modified nickel framework (N-Ni) exhibits an extremely low overpotential of 64 mV at 10 mA cm -2 , which is, to our knowledge, the best among those nonprecious electrocatalysts reported for hydrogen evolution at pH 7. Our combined experimental results and density functional theory (DFT) calculations reveal that the surface electron-rich nitrogen simultaneously facilitates the initial adsorption of water via the electron-deficient H atom and the subsequent dissociation of the electron-rich HO-H bond via H transfer to N on the nickel surface, beneficial to the overall hydrogen evolution process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗