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DOE OSTI2021

Elucidation of Aromatic Catabolic Pathways in White-Rot Fungi

This project aims to investigate the hypothesis that white-rot fungi can simultaneously depolymerize lignin extracellularly and catabolize depolymerization products intracellularly as carbon and energy sources. Evaluating this hypothesis will provide deeper understanding of the role of white-rot fungi in facilitating carbon sequestration in Nature. Additionally, identifying the most promising fungal strains for lignin turnover and catabolism will catalyze future efforts in genetic tool development to enable metabolic engineering in white-rot fungi for lignin bioconversion to bioproducts. Lignin is the second most abundant plant-based biopolymer on Earth and represents up to 40% of the energy density of lignocellulosic biomass. Even though lignin is a massive natural carbon and energy reservoir, only a small group of basidiomycete fungi, namely white-rot fungi (WRF), have evolved the ability to efficiently depolymerize and mineralize lignin to CO2 and H2O. Considerable research efforts have been undertaken to understand how WRF depolymerize lignin but the biochemical reactions that convert lignin into CO2 have been largely neglected. In fact, it is unclear if WRF intracellularly catabolize lignin-derived aromatic compounds to utilize them as a carbon and energy source, or rather if lignin is depolymerized and mineralized extracellularly merely to facilitate access to cellulose and hemicellulose for use as a primary carbon source. To date, we have employed 13C-isotope labeling, systems biology approaches, and in vitro enzyme assays to definitively demonstrate that two WRF, Trametes versicolor and Gelatoporia (Ceriporiopsis) subvermispora, funnel carbon from lignin-derived aromatic compounds into central carbon metabolism via intracellular catabolic pathways [1]. Specifically, 13C-isotopic labeling approaches showed that these WRF utilize poplar-derived aromatic compounds (e.g. 4-hydroxybenzoic acid (4-HBA)) as a carbon source. In silico genome analysis led us to hypothesize a complete catabolic pathway for 4-HBA and identify multiple homologous sequences for enzymes with putative oxidative decarboxylase, hydroxylase, and ring-opening dioxygenase activities, which are among the main biochemical reactions acting on aromatic compounds. Spatial and differential proteomic and metabolomic analyses supported the proposed catabolic pathways and showed alternative catabolic steps in T. versicolor that were not present in G. subvermispora. Based on the in silico, proteomics, and transcriptomics results, we down-selected enzymes for further in vitro characterization, and we have assigned a function to six fungal enzymes (including oxidative decarboxylases, hydroxylases, and ring-opening dioxygenases). Interestingly, even though we selected homologous enzyme pairs from both WRF with similar -omics trends, in a few cases only one of the studied fungi showed activity for the proposed substrate. Based on all the observations from this study [1], we hypothesized that 4-HBA preferentially undergoes oxidative decarboxylation to hydroquinone and subsequent hydroxylation to 1,2,4-benzenetriol in G. subvermispora before ring cleavage, whereas 4-HBA would preferentially undergo hydroxylation to protocatechuate and further oxidative decarboxylation to 1,2,4-benzenetriol in T. versicolor. Examining additional decarboxylases and hydroxylases as well as enzymes from other protein families that can perform the same or similar oxidative reactions, such as cytochromes P450 with aromatic hydroxylation activity, will also be key for elucidating enzyme preferences for specific substrates. Overall, this work forms the foundation of a new research area based on lignin catabolism by WRF, which could be further exploited to convert the undervalued biopolymer lignin into value-added compounds.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Modular assemblies and systems for cell cultures and methods thereof

The present invention relates to modular assemblies and systems for conducting cell analyses. In particular embodiments, an assembly has micron-scale fluidic structures, thereby minimizing sample use, and possesses a modular architecture that facilitates disassembly of the apparatus. Thus, one such modular assembly facilitates on-chip cell growth and on-chip assays; and then, as needed, the assembly can be disassembled to provide direct access to the cells that were incubated and treated within the chip. Methods of making and using such assemblies, as well as systems thereof, are further described herein.

Hatch, Anson↗

DOE OSTI2022

Searching for multimessenger transients and lensed supernovae with the dark energy survey

Advances in data collection technology for optical astronomy, such as the Dark Energy Camera, have facilitated the collection of some of the largest astronomical datasets in terms of sky area, depth, number of objects, number of observations, and frequency of observations. Consequentially, physical systems that have been historically rare become represented in small, but discoverable, numbers. I have developed techniques to identify rare physical systems (counterparts to high-energy neutrinos, counterparts to gravitational waves, and gravitationally lensed supernovae) that can shed new light on the physical processes that govern the Universe. For each system of interest, I collect new or search archival observations with the Dark Energy Camera, develop selection methodologies to find the system of interest in the observations, and quantify the efficiency of the search using simulations. Each of the three analyses has its own scientific implications: I constrain the observing program required to determine the contribution of supernovae to the diffuse high-energy neutrino flux; I set constraints on the physical properties of an optical counterpart to a compact object merger; and I identify candidate lensed supernovae using a novel machine learning technique. Looking forward, the work presented in this dissertation informs future rare object searches and facilitates measurements of the underlying properties of the Universe during the next era of optical survey astronomy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Making Grid-interactive Efficient Buildings a “Win” for Both Customers and Utilities

Buildings account for more than 70% of U.S. electricity use and at least one-third of U.S. economy-wide CO2 emissions. Changing the timing and overall amount of electricity consumption in buildings would significantly reduce energy costs to consumers and facilitate the transition to a decarbonized economy. Grid-interactive efficient buildings (GEBs) incorporate energy efficiency, smart technologies, and active use of distributed energy resources (DERs) to provide these benefits. As the link between the customer and the power system, utilities are central to widespread deployment of GEBs. Yet, despite the significant cost savings and operational benefits of GEBs for utilities, deployment has remained limited. This paper explores emerging models for enabling utilities to facilitate GEB adoption. Building off foundational research conducted to develop the U.S. DOE’s A National Roadmap for Grid-Interactive Efficient Buildings, we describe the most novel recent examples of ways in which utilities and regulators have made demand-side innovation a win for both the customer and the utility. Emerging concepts include: (1) performance incentive mechanisms to align GEB deployment with utility financial motivations, (2) the use of subscription pricing (i.e., fixed monthly bills) to promote load flexibility and energy efficiency, (3) rate-basing utility-controlled behind-the-meter assets, and (4) coupling energy efficiency and load flexibility with electrification proposals to ensure that customer benefits are maximized. The paper concludes with a discussion about prospects for widespread GEB deployment and utilization by utilities, and how to scale efforts.

Satchwell, Andrew↗

DOE OSTI2022

2.3.3.404 - National Lab and University Collaboration for MHK Instrumentation and Data Processing Tools

Field and laboratory validation, testing, demonstration, and operation are critical steps for increasing the technology readiness level of marine energy (ME) converters because they provide high-quality testing and performance data that are critical information used to feed all aspects of technology development. This project, in partnership with industry, enables the marine and hydrokinetic energy (MHK) community to reliably and efficiently collect, process, manage, and share quality data by facilitating access to and development of instrumentation, guidelines and data processing/QA tools. Under this project, open-source data processing code (MHKiT) and tools (ME Data Pipeline, MRE Code Hub, PRIMRE Code Catalog), instrumentation (loads measurements), data acquisition systems (miniDAQ), and measurement guidance tools (Telesto, high EMI guidance) were developed to facilitate the collection and processing of quality laboratory and field data. Overall, this project is intended to improve the quality of the data collected during laboratory and field demonstration projects by standardizing the collection and processing techniques, as well as by improving access to instrumentation, code, and measurement guidance. Quality data will, in turn, lead to improved knowledge capture following ME device testing.

data processing↗

DOE OSTI2023

Low-Temperature Geothermal Geospatial Datasets: An Example from Alaska: Preprint

This project is part of a broader effort focused on geothermal heating and cooling with the purpose of demonstrating the multi-faceted value of integrating GHC/GHX into national decarbonization plans and community energy plans. Currently, there is a need to better define and evaluate low-temperature geothermal resource potential to provide the basis for supporting private sector investment. For shallow GHC/GHX fields, there is no formal compilation of subsurface characteristics shared among industry practitioners that can improve system design and operations. Alaska is specifically noted in this work, because heretofore, it has not received a similar focus in geothermal potential evaluations as the contiguous United States. The methodology consists of leveraging relevant data generate a baseline low-temperature resources (< 150 degrees C) geospatial dataset to compare and analyze information accessible to anyone trying to understand the potential of GHC/GHX and small-scale low-temperature geothermal power in Alaska (e.g., energy modelers, communities, planners, and policymakers). Importantly, this project is identifying data related to (1) the evaluation of GHC/GHX in the shallow subsurface, and (2) the evaluation of low-temperature geothermal resource availability. Additionally, data is being compiled to assess repurposing of oil and gas wells to contribute co-produced fluids toward the geothermal direct use and heating and cooling resource potential. The goal of this project is facilitating future deployment of GHC/GHX analysis and community-led programs and update the low-temperature geothermal resources assessment of Alaska. A better understanding of shallow potential for geothermal heat exchange (GHX) will improve design and operations of highly efficient GHC systems. The deployment and impact that can be achieved for low temperature geothermal resources will contribute to decarbonization goals and facilitate widespread electrification by shaving and shifting grid loads.

bottom-hole temperature↗

DOE OSTI2023

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

Thermochemical conversion of biomass to produce drop-in quality biofuels typically involves hydrodeoxygenation (HDO) steps following catalytic fast pyrolysis (CFP) to remove excess oxygen and create a more-stable bio-oil product. HDO reactions are performed by co-feeding the CFP vapor-phase product and H2 gas over a bi-functional catalyst. Noble-metal catalysts supported on reducible metal oxides (e.g., Pt/TiO2) are active and selective toward these HDO reactions. Griffin and co-workers showed that Pt/TiO2 catalysts promote the desired deoxygenation steps for m-cresol HDO while mitigating undesired C-C bond-breaking steps that reduce the overall value/energy density of the biofuel. Such model-compound studies to inform the design of improved catalysts for HDO chemistry are necessary to improve the overall process economics/efficiencies for biofuels production. One important class of bio-derived compounds that has not been studied extensively with respect to HDO chemistry, particularly at the atomic level, is carboxylic acids. Past experimental work indicates that Pt/C and Pt/TiO2 catalysts are selective toward C-C and C-O bond-dissociation products for acetic acid HDO, respectively. To understand the role of Pt/TiO2 active sites in this observed change in selectivity and guide catalyst development, the work in this presentation focuses on modeling the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in acetic acid HDO. Density functional theory (DFT) calculations were performed using the Vienna Ab initio Simulation Package (VASP). The exchange-correlation functional was approximated by the Perdew-Burke-Ernzerhof functional. Dispersion interactions were captured using the D3 method. Projector augmented-wave potentials described electron-ion interactions, and electron wavefunctions were expanded via a planewave basis with an energy cutoff of 500 eV. Activation barriers were calculated using the climbing image nudged elastic band method. Results and Discussion: To discern the role of Pt-metal and Pt-TiO2 interface sites in promoting acetic acid HDO chemistry, Pt(111) slab and anatase TiO2(101)-supported Pt-nanowire (PtNW/OH-TiO2) surface models were constructed, respectively. Because H2 is co-fed in HDO reactions, the anatase support was terminated with OH groups. Interfacial vacancies have been shown to facilitate Ru/TiO2-catalyzed phenol HDO; thus, an interfacial model with an OH vacancy was also considered (PtNW/OHv-TiO2). Pt-TiO2-interface sites stabilize adsorption of all studied acetic acid HDO surface intermediates relative to terrace Pt-metal sites, particularly when an interfacial-OH vacancy is present. Oxygenated species prefer to bind at the OH vacancy through the O atom, suggesting a preference for C-O over C-C bond cleavage at these sites. This hypothesis is supported by net-negative and net-positive average shifts in the reaction energy and activation energy barriers for C-O and C-C bond-breaking steps, respectively, at Pt-TiO2-interface sites relative to Pt-metal sites. Using the calculated energetics, the predicted minimum-energy pathway was determined for each surface. Pt(111) is predicted to follow decarboxylation, producing undesired methane and carbon dioxide. Conversely, PtNW/OH-TiO2 and PtNW/OHv-TiO2 are both predicted to produce desired acetaldehyde and ethane. The interfacial vacancy may also play a key role in facilitating the first C-O bond-breaking step in acetic acid HDO, lowering the barrier by 0.6 eV relative to the defect-free interface model. These results demonstrate the critical role of the Pt-TiO2 interface in the shift in acetic acid HDO selectivity experimentally observed on Pt/C and Pt/TiO2 catalysts. The results herein demonstrate the important role of the Pt-TiO2 interface and interfacial oxygen vacancies in improving the carbon efficiency for HDO reactions in CFP upgrading.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

DOE OSTI2022

Transactive control framework and toolkit functions

Disclosed herein are representative embodiments of methods, apparatus, and systems for facilitating operation and control of a resource distribution system (such as a power grid). For example, embodiments of the disclosed technology can be used to improve the resiliency of a power grid and to allow for improved consumption of renewable resources. Further, certain implementations facilitate a degree of decentralized operations not available elsewhere.

Hammerstrom, Donald J.↗

DOE OSTI2023

Compositions and methods for energy storage device electrodes

An energy storage device can include a cathode, an anode, and a separator between the cathode and the anode, where the anode and/or electrode includes an electrode film having a super-fibrillized binder material and carbon. The electrode film can have a reduced quantity of the binder material while maintaining desired mechanical and/or electrical properties. A process for fabricating the electrode film may include a fibrillization process using reduced speed and/or increased process pressure such that fibrillization of the binder material can be increased. The electrode film may include an electrical conductivity promoting additive to facilitate decreased equivalent series resistance performance. Increasing fibrillization of the binder material may facilitate formation of thinner electrode films, such as dry electrode films.

Raman, Santhanam↗

DOE OSTI2023

One System, Many Models: Designing a Surrogate Model for Sulfur Thermal Energy Storage: Preprint

Industrial process heating (IPH) relies primarily on thermal energy generated by fossil fuel combustion to produce, treat, and alter manufactured goods. Thermal energy storage (TES) helps reduce the carbon footprint of IPH systems by facilitating the utilization of renewable and waste heat sources. A promising new TES technology uses elemental sulfur as the heat-storage medium. The design of sulfur TES systems can be evaluated with the aid of computational fluid dynamics (CFD). However, the computational cost of such CFD efforts is prohibitive to comprehensive optimizations over design parameters. To reduce this computational cost, machine learning (ML) models can be developed to act as surrogates for CFD. In this paper, we describe the process of building and evaluating surrogate ML models for facilitating optimization of sulfur TES systems for IPH. To enforce the thermodynamic relationship between the two modeled quantities, we develop a hybrid model for sulfur temperature using both direct predictions of temperature and calculations of temperature from predictions of the heat transfer coefficient. The hybrid model enforces this constraint at the expense of the slightly reduced accuracy compared to two disjoint models. The overall high accuracy observed in our model evaluation demonstrates the usefulness of such surrogate modeling for studying TES systems. This work contributes to the field of TES surrogate modeling by offering a novel accurate hybrid approach to predicting simultaneously the heat transfer coefficient and temperature of the heat storage medium.

computational fluid dynamics↗

DOE OSTI2023

Simultaneous reaction and separation of chemicals

The reaction rate of hydrocarbon pyrolysis can be increased to produce solid carbon and hydrogen by the use of molten materials which have catalytic functionality to increase the rate of reaction and physical properties that facilitate the formation and contamination-free separation of the solid carbon. Processes, materials, reactor configurations, and conditions are disclosed whereby methane and other hydrocarbons can be decomposed at high reaction rates into hydrogen gas and carbon products without any carbon oxides in a single reaction step. The process also makes use of specific properties of selected materials with unique solubilities and/or wettability of products into (and/or by) the molten phase to facilitate generation of purified products and increased conversion in more general reactions.

McFarland, Eric W.↗

DOE OSTI2020

Radiological Recovery Logistics Tool - 20161

Argonne is building and testing a tool, the Radiological Recovery Logistics Tool (RRLT), that can be used during the response and recovery from a radiological or nuclear incident to effectively allocate appropriate commercial and public works equipment to mitigate, remove, and contain radiological contamination. The requirements for this tool - as well as development of the resulting software - is overseen by a steering committee of stakeholders from DHS's National Urban Security Technology Laboratory (NUSTL), the Federal Emergency Management Agency (FEMA), and the Environmental Protection Agency (EPA). One essential requirement is for RRLT to support the efficient and appropriate allocation of resources for a radiological response. Subsequent discussions between ANL and stakeholders have solidified the nature of this support to include identification of the types of resources to be allocated. The study reported in this paper has both factored fundamental concepts and connections out of this identification process and created a Knowledge Base detailing support goals, response scenarios, and efficacy information on dozens of equipment types. In short, RRLT will dynamically apply these findings to situational conditions surrounding contamination incidents. RRLT's Domain, the model of elements, ideas and relationships with which the tool will work, draws concepts from technical reports and stakeholder vocabularies to connect response goals and scenarios to types of equipment that offer utility towards those goals in those scenarios. RRLT's Knowledge Base will contain details on dozens of equipment types and facilitate the operator's discovery and consumption of these details most pertinent to a dynamically selected subset of goals. The core of its Domain Model is based on a report authored by this team. This report [1] contains a comprehensive list of proposed equipment to accomplish various missions or scenarios that might arise after a large-scale radiological contamination incident in an urban environment or critical infrastructure. The report divides potential response and recovery efforts into five support goals: Survey and monitoring of the contaminated area; Mitigation of received dose to first responders: Decontamination (gross and final) of buildings, vehicles, roadways, parks, and other surfaces: Waste management of solid waste generated during recovery operations: and Containment of wastewater and other waste generated during the response and recovery phases. RRLT's development is driven by use cases. A use case is an intention with which a user approaches the software. Use cases are grouped into delivery increments to schedule development, testing, and presentation to stakeholders. This model partitions the system into seven increments: User Arrival and Authentication, Search and Navigation, Equipment Recommendation, Plan Management, Content Management, and Expanded Access. Once a user 15 authenticated, RRLT will present the user with a dashboard that allows them to explore or search RRLT's content. The dashboard will also include a 'Plan' panel for collecting decisions and relevant observations about an incident at hand to facilitate development of an equipment list. RRLT will offer three general modes of access to items in the knowledge base: - Keyword search for direct discovery of items, - Navigation along predetermined paths from recovery goal towards equipment types, and - Interactive guidance towards equipment types by an autonomous software agent: the Equipment Recommendation Wizard. This presentation will detail progress in the development of the RRLT and also discuss opportunities for those interested in providing feedback on its content and functionality. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Opportunities to Implement Solutions to Achieve Remedial Action Objectives in Consideration of Stakeholder Interests - 20365

A case study in the implementation of a soils excavation and removal project conducted at a Formerly Utilized Sites Remedial Action Program (FUSRAP) Maywood Superfund Site (FMSS) vicinity property; an active commercial business, in a densely populated area, with significant operational, technical and, logistical constraints that were expected to limit areas that could be remediated. The United States Army Corps of Engineers-led (USACE) team successfully navigated complex overlapping stakeholder interests to achieve a more efficient and complete removal of contaminated soils and debris while minimizing unnecessary excess costs to the Government. This paper centers on FUSRAP activities at the FMSS vicinity property located at 149-151 Maywood Avenue, Maywood, Bergen County, New Jersey. For most of its FUSRAP history, this ∼109,000 square meter (27-acre) property housed a now-demolished ∼26,000 square meter (6.5-acre) warehouse operated by Sears Logistics Services, a unit of the Sears Roebuck Company (Figure 2). Sears ended its property lease and vacated the warehouse in December 2016. Given that long history and for the purposes of this paper, the property will be referred to as the 'Sears property' or simply 'the property.' The Sears property is approximately 109,000 square meters (27-acres) and is currently zoned for commercial use. The property is bound to the north and northwest by 100 West Hunter Avenue (the Stepan Company), to the northeast by 205 Maywood Avenue, to the east by Maywood Avenue, to the south by 23 West Howcroft Road, and to the west by businesses on NJ Route 17 and the NJ Route 17 roadway. Until December 2016, the property housed a warehouse and distribution center operated by Sears Logistical Services. On-site structures were demolished by the property owner in 2017. The warehouse covered the north section of the property along the Stepan Company property line. A railroad spur from the adjacent property now known as the Maywood Interim Storage Site (MISS) ended at the northeast corner of the warehouse. Wetlands were located east of the warehouse; the rest of the property was covered with paved parking lots and grassed areas. During remediation at the property, opportunities frequently arose where the project team was able to coordinate effectively with stakeholders to sequence remediation activities to facilitate removal of otherwise inaccessible soils and identify opportunities for materials reuse when supported by residual radiological and chemical levels. Some specific opportunities include: - remediating individual truck loading dock bays to maintain tenant operations; - working along a busy highway and in a utility corridor containing a 30-inch high pressure gas main; - remediating Lodi Brook and associated wetlands requiring bypass pumping and other diversionary structures to maintain local community stormwater drainage; - protecting during remediation and supporting access to facilitate tenant/owner maintenance of critical fire protection and water supply system service lines buried in contaminated soils and necessary for safe warehouse operations; and - coordinating with stakeholders to ensure non-radiological contaminants of concern for the site (unaffiliated with FUSRAP) were addressed by the responsible party in a manner that maximized benefit to all parties while supporting an efficient overall site remediation program. Once the property was vacant and the warehouse structure and radiologically non-impacted above-grade structures were demolished, the project identified an opportunity to significantly reduce the volume of waste associated with the foundation of the former warehouse, a foundation suspected of being partially constructed in radiologically contaminated soils. The project developed and implemented supplemental radiological verification survey and sampling strategies based on radiological cross-contamination risk potential with process flow-charts and screening-level based decision points; a program that classified saw-cut sections of concrete based on observed residual surface radioactivity conditions using a combination of gamma sensitive sodium-iodide scans and beta sensitive Geiger-Muller direct measurements. The proposed approach was reviewed with stakeholders with feedback, including consideration of applicable State of New Jersey Site Remediation Program criteria and guidance before implementation. Once classified, additional sampling was performed at frequencies driven by screening. The sampling methods, stockpile sampling frequencies, criteria and, approach to data evaluation were developed in consideration of existing site cleanup standards, regional background ranges, State of New Jersey radiological remediation program guidance, and specific stakeholder input With the property remediation and survey efforts nearly completed, it is relevant to examine retrospectively the objectives, assumptions and limitations in the remedial design (i.e., what was planned) versus what was able to be accomplished through effective teaming. Benefits to other environmental remediation site programs include better understanding of how to work effectively with stakeholders to achieve win-win outcomes, and approaches to site remediation, waste minimization and materials reuse that were successful in their overall outcomes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

The MOOSE fluid properties module

The fluid properties module in MOOSE~\cite{lindsay2022moose} serves a variety of fluid simulation applications based on MOOSE, including the MOOSE Navier Stokes module~\cite{moose_ns}, Pronghorn~\cite{pgh}, the MOOSE thermal hydraulics module, SAM~\cite{sam}, RELAP-7~\cite{relap7}, Sockeye~\cite{sockeye}, Pronghorn-subchannel~\cite{subchannel} and the MOOSE porous flow module~\cite{porous}. These applications are used to solve coarse mesh multi-dimensional thermal-hydraulics~\cite{pgh}, 1D systems analysis~\cite{sam,relap7} in nuclear reactor analysis, heat pipe modeling~\cite{sockeye} and porous flow simulations~\cite{porous} for underground gas storage and water seepage. The use of consistent fluid properties across fluid flow applications facilitates coupled flow simulations~\cite{anl_sam_pgh,osti_1889653}. Each application has historically driven the implementation of several fluid properties, which were later extended to be compatible with other applications. The unique diversity of applications of the module, due to its presence in MOOSE, has driven its expansion to new fluids, such as advanced nuclear reactor coolants and, more recently, arbitrary functions or tables-based property definitions, as detailed in section~\ref{content}, as well as numerous thermophysical properties and variable sets, as detailed in subsection~\ref{sec:prop}. The need for different discretizations of flow equations based on the compressibility of the fluid has motivated support for both primitive (pressure- and temperature-based) and conservative (internal energy- and specific volume-based) flow variables in the module. Thermodynamic relations are used to convert between these two formulations, as needed. The module serves a dual purpose of providing fluid properties for direct use in flow simulations and facilitating the implementation of user-specific fluid properties. Contributions of new properties for existing fluids or new fluids are strongly encouraged.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Reference Design Cases for Floating Offshore Wind Arrays

Given the immature nature of the Floating Offshore Wind (FLOW) industry, there is a need for reference FLOW farm designs to allow researchers and technology developers to study the behavior of floating wind turbine systems, without having to design every part of those systems or without having to get access to a wide range of information that is often confidential. The International Energy Agency (IEA) Wind Task 49 is facilitating research collaboration on the integrated design of Floating Offshore Wind Arrays (FOWA), and will develop several reference FOWAs to facilitate R&D activities of the floating wind community and efficient scale change of the floating wind industry (from pilot farms to commercial ones). This paper will outline the key design considerations the task has identified for the sustainable deployment of large-scale FOWAs. The aim is to prepare a comprehensive overview of the different elements that impact the design of FOWA to support the development of best practices for FOWA design. The paper will also present three baseline reference design cases that are being prepared for shallow, intermediate and deep water sites. The final designs will be made open access including the engineering and cost inputs to accelerate further innovation, research and the deployment of FOWAs.

array layout↗

DOE OSTI2024

Defect Thermodynamics and Transport Properties of Perovskite and Fluorite Materials for Solid-Oxide and Proton Conducting Oxide Cells Evaluated Based on Density Functional Theory Modeling

Density functional theory based defect thermodynamic modeling was performed to determine the effect of humidity and H2/O2 gas pressure on various defect chemistry and transport properties of perovskite and fluorite oxides for solid-oxide and proton-conducting-oxide cell applications, with inclusion of the electronic-conducting oxides (as electrodes) and insulating oxides (as electrolytes). Automatic defect generation workflow and first-principles charged defect analysis were implemented on NETL Joule supercomputer for modeling defect equilibria and transport properties of insulating oxides as electrolytes in SOCs and proton-conducting ceramic cells. A GNU Octave defect model subroutines were developed to facilitate defect modeling of electronic conducting oxides in a wide range of operating conditions guided by modeling and experiments. The model includes the hydride defect formation reaction under reducing conditions and allows to incorporate nonstoichiometry effects on the defect thermodynamic parameters. The developed model serves as a platform to facilitate fundamental understanding of the defect thermodynamics in SOC oxide materials and can be used as a novel tool in computational materials screening for SOC and other energy applications.

Lee, Yueh-Lin↗

DOE OSTI2023

HERA Modeling and Simulation Exercise: BISON Results

A Modeling and Simulation (M&S) exercise is being performed for the High burnup Experiments for Reactivity initiated Accident (HERA) project under the Nuclear Energy Agency (NEA) Framework for Irradiation Experiments (FIDES) program. The goal of the M&S exercise is to improve M&S and experiment integration, facilitate community involvement in experiment design and interpretation, facilitate community collaboration, and aid in ensuring program data meet fuel performance code needs. The M&S exercise will compile and compare results from over 20 international organizations using 14 different fuel performance codes. This paper presents the results from the BISON fuel performance code generated by the Idaho National Laboratory participants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Options for Achieving Cost Reduction in Advanced Reactors through Open Architecture

A key contributor to high capital costs and schedule overruns for new nuclear power plants is lack of standardization, driven by site-specific customization and construction of multiple designs by competing vendors rather than commitment to a single standardized program. While advanced reactor vendors typically individually target repeat construction of standardized units, the many competing designs could exacerbate the problem. “Open Architecture”, the open specification of requirements and interfaces for structures, systems and components (SSCs), has been proposed as a means of promoting standardization, by facilitating existing non-nuclear suppliers to enter the industry and/or allowing SSCs to be configured for more than one reactor within the same technology type. Contracting mechanisms that facilitate information sharing and alignment of incentives between stakeholders may complement such an approach. A preliminary scheme is presented for selection of SSCs for which such strategies could be adopted, based on a vendor make/buy decision model and stakeholder interviews. SSCs are categorized according to number of suppliers and their contribution to the reactor’s competitive edge. SSCs with many potential suppliers and a high contribution to competitive edge may be attractive for widening the supply chain via open specification of system requirements and interfaces, e.g., SSCs in the power island. SSCs with few suppliers and low contribution to competitive edge may be potential avenues for common system specification between vendors, e.g., some of the auxiliary SSCs. Potential cost reductions from such strategies will depend upon the size of the build program and the reactor type.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗