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DOE OSTI2024

High Capacity Step-Shaped Hydrogen Adsorption in Robust, Pore-Gating Zeolitic Imidazolate Frameworks (Final Technical Report)

The use of porous adsorbents for the densification of H 2 under relatively mild pressures and temperatures has been long pursued through various avenues of synthetic organic frameworks, namely metal–organic frameworks. However, the overwhelming majority of these materials are macroscopically rigid, exhibiting adsorption–desorption profiles that require appreciable energetic input for their full payload capacity to be stored and subsequently delivered. This reduced “deliverable” capacity is a core inefficiency in the use of porous adsorbents for H 2 densification. Our core mission is to determine a material-based strategy that fundamentally alters the adsorption¬–desorption profile in a manner that obviates these deleterious energetic requirements. Towards this, we have focused on metal–organic frameworks that exhibit “cooperative flexibility”, wherein the material undergoes reversible macroscopic phase changes in response to changes to external temperature and/or adsorbate pressure (i.e., concentration). Where these reversible switches occur between states of disparate enough accessible porosity, cooperatively flexible frameworks can exhibit “step-shaped” adsorption–desorption profiles that enable use of the delivery gaseous payload without the aforementioned additional energy requirements. However, before our work, such the observation of this phenomenon with very weakly adsorbing H 2 had not been observed with the necessary profile and P/T conditions desired for H 2 storage and delivery. During this project we have leveraged a deep understanding of the phase change in family of cooperatively flexible metal–organic frameworks to systematically alter their adsorption–desorption profiles to achieve step-shaped adsorption and desorption of H 2 in a precise P/T regime that enables a high deliverable capacity. Specifically, the thermodynamics of the adsorption/desorption induced phase changes in the baseline framework CdIF-13 (sod–Cd(benzimidazolate) 2 ) were tuned using the mixed-linker, or multivariate, approach to framework derivatization. Follow this, we have pursued a similar approach to tuning the adsorption–desorption profile of a second framework family, MIL-53(Al), which contains only Al(III) and theoretically exhibits a much higher deliverable capacity. In total, our work demonstrates that by first understanding the structural consequences of phase changes in these materials, their behavior can be systematically altered through ligand substitutions, tuning the pressure and temperature conditions at which H 2 is adsorbed and desorbed. Thus, enabling high deliverable capacities of H 2 with minimized energetic requirements.

08 HYDROGEN↗

DOE OSTI2013

Sustainability principles in strategic environmental assessment: A framework for analysis and examples from Italian urban planning

This paper presents a framework for analysing the degree of consideration of sustainability principles in Strategic environmental assessment (SEA), and demonstrates its application to a sample of SEA of Italian urban plans. The framework is based on Gibson's (2006) sustainability principles, which are linked to a number of guidance criteria and eventually to review questions, resulting from an extensive literature review. A total of 71 questions are included in the framework, which gives particular emphasis to key concepts, such as intragenerational and intergenerational equity. The framework was applied to review the Environmental Report of the urban plans of 15 major Italian cities. The results of this review show that, even if sustainability is commonly considered as a pivotal concept, there is still work to be done in order to effectively integrate sustainability principles into SEA. In particular, most of the attention is given to mitigation and compensation measures, rather than to actual attempts to propose more sustainable planning decisions in the first place. Concerning the proposed framework of analysis, further research is required to clarify equity concerns and particularly to identify suitable indicators for operationalizing the concepts of intra/inter-generational equity in decision-making. -- Highlights: ► A framework was developed in order to evaluate planning against sustainability criteria. ► The framework was applied to analyse how sustainable principles are addressed in 15 Italian SEA reports. ► Over 85% of the reports addressed, to some extent, at least 40% of the framework questions. ► Criteria explicitly linked to intra and inter-generational equity are rarely addressed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

2D→3D polycatenated and 3D→3D interpenetrated metal–organic frameworks constructed from thiophene-2,5-dicarboxylate and rigid bis(imidazole) ligands

Hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks, namely, [Zn(µ-tdc)(H{sub 2}O)(µ-dib)]{sub n} (1), [Cd(µ-tdc)(H{sub 2}O)(µ-dib)]{sub n} (2), and ([Cd{sub 2}(µ{sub 3}-tdc){sub 2}(µ-dimb){sub 2}]·(H{sub 2}O)){sub n}(3). These MOFs were characterized by FT-IR spectroscopy, elemental, thermal (TG, DTA, DTG and DSC), and single-crystal X-ray diffraction analyses. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D→3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. Moreover, these coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. - Graphical abstract: In this study, hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D→3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. These coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. Display Omitted - Highlights: • Complexes 1 and 2 display polycatenated 2D+2D→3D framework. • Complex 3 exhibits a new 4-fold interpenetrating 3D framework. • Complex 1 adsorbs the highest amount of H{sub 2} at 100 bar and 298 K. • Complexes display blue fluorescent emission bands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

A Cooperative Multi-Agent Deep Reinforcement Learning Framework for Real-Time Residential Load Scheduling

Internet-of-Things (IoT) enabled monitoring and control capabilities are enabling increasing numbers of household users with controllable loads to actively participate in smart grid energy management. Realizing an efficient real-time energy management system that takes advantage of these developments requires novel techniques for managing the increased complexity of the control action space in resolving multiple challenges such as the uncertainty in energy prices and renewable energy output along with the need to satisy physical grid constraints such as transformer capacity. Addressing these challenges, we develop a multi-household energy management framework for residential units connected to the same transformer and containing DERs such as PV, ESS and controllable loads. The goal of our framework is to schedule controllable household appliances and ESS such that the cost of procuring electricity from the utility over a horizon is minimized while physical grid constraints are satisfied at each scheduling step. Traditional energy management frameworks either perform global optimization to satisfy grid constraints but suffer from high computational complexity (for example Integer Program, Mixed Integer Programming frameworks and centralized reinforcement learning) or perform decentralized real-time energy management without satisfying global grid constraints (for example multi-agent reinforcement learning with no cooperation). In contrast, we propose a cooperative multiagent reinforcement learning (MARL) framework that i) operates in real-time, and ii) performs explicit collaboration to satisfy global grid constraints. The novelty in our framework is two fold. Firstly, our framework trains multiple independent learners (IL) for each household in parallel using historical data and performs real-time inferencing of control actions using the most recent system state. Secondly, our framework contains a low complexity knapsack based cooperation agent which combines the outputs of ILs to minimize cost while satisfying grid constraints. Simulation results show that our cooperative MARL approach achieves significant cost improvement over centralized reinforcement learning and day-ahead planning baselines. Moreover, our approach strictly satisfies physical constraints with no apriori knowledge of system dynamics while the baseline approaches have occasional violations. We also measure the training and inference time by ranging the number of households from 1 to 25. Results show that our cooperative MARL approach scales best among various approaches.

14 SOLAR ENERGY↗

DOE OSTI2017

An Open Source Extensible Smart Energy Framework

Aggregated distributed energy resources are the subject of much interest in the energy industry and are expected to play an important role in meeting our future energy needs by changing how we use, distribute and generate electricity. This energy future includes an increased amount of energy from renewable resources, load management techniques to improve resiliency and reliability, and distributed energy storage and generation capabilities that can be managed to meet the needs of the grid as well as individual customers. These energy assets are commonly referred to as Distributed Energy Resources (DER). DERs rely on a means to communicate information between an energy provider and multitudes of devices. Today DER control systems are typically vendor-specific, using custom hardware and software solutions. As a result, customers are locked into communication transport protocols, applications, tools, and data formats. Today’s systems are often difficult to extend to meet new application requirements, resulting in stranded assets when business requirements or energy management models evolve. By partnering with industry advisors and researchers, an implementation DER research platform was developed called the Smart Energy Framework (SEF). The hypothesis of this research was that an open source Internet of Things (IoT) framework could play a role in creating a commodity-based eco-system for DER assets that would reduce costs and provide interoperable products. SEF is based on the AllJoynTM IoT open source framework. The demonstration system incorporated DER assets, specifically batteries and smart water heaters. To verify the behavior of the distributed system, models of water heaters and batteries were also developed. An IoT interface for communicating between the assets and a control server was defined. This interface supports a series of “events” and telemetry reporting, similar to those defined by current smart grid communication standards. The results of this effort demonstrated the feasibility and application potential of using IoT frameworks for the creation of commodity-based DER systems. All of the identified commodity-based system requirements were met by the AllJoyn framework. By having commodity solutions, small vendors can enter the market and the cost of implementation for all parties is reduced. Utilities and aggregators can choose from multiple interoperable products reducing the risk of stranded assets. Based on this research it is recommended that interfaces based on existing smart grid communication protocol standards be created for these emerging IoT frameworks. These interfaces should be standardized as part of the IoT framework allowing for interoperability testing and certification. Similarly, IoT frameworks are introducing application level security. This type of security is needed for protecting application and platforms and will be important moving forward. Recommendations are that along with DER-based data model interfaces, platform and application security requirements also be prescribed when IoT devices support DER applications.

25 ENERGY STORAGE↗

NASA NTRS2005

System Software Framework for System of Systems Avionics

Project Constellation implements NASA's vision for space exploration to expand human presence in our solar system. The engineering focus of this project is developing a system of systems architecture. This architecture allows for the incremental development of the overall program. Systems can be built and connected in a "Lego style" manner to generate configurations supporting various mission objectives. The development of the avionics or control systems of such a massive project will result in concurrent engineering. Also, each system will have software and the need to communicate with other (possibly heterogeneous) systems. Fortunately, this design problem has already been solved during the creation and evolution of systems such as the Internet and the Department of Defense's successful effort to standardize distributed simulation (now IEEE 1516). The solution relies on the use of a standard layered software framework and a communication protocol. A standard framework and communication protocol is suggested for the development and maintenance of Project Constellation systems. The ARINC 653 standard is a great start for such a common software framework. This paper proposes a common system software framework that uses the Real Time Publish/Subscribe protocol for framework-to-framework communication to extend ARINC 653. It is highly recommended that such a framework be established before development. This is important for the success of concurrent engineering. The framework provides an infrastructure for general system services and is designed for flexibility to support a spiral development effort.

Ferguson, Roscoe C.↗

NASA NTRS2004

Framework for Development of Object-Oriented Software

The Real-Time Control (RTC) Application Framework is a high-level software framework written in C++ that supports the rapid design and implementation of object-oriented application programs. This framework provides built-in functionality that solves common software development problems within distributed client-server, multi-threaded, and embedded programming environments. When using the RTC Framework to develop software for a specific domain, designers and implementers can focus entirely on the details of the domain-specific software rather than on creating custom solutions, utilities, and frameworks for the complexities of the programming environment. The RTC Framework was originally developed as part of a Space Shuttle Launch Processing System (LPS) replacement project called Checkout and Launch Control System (CLCS). As a result of the framework s development, CLCS software development time was reduced by 66 percent. The framework is generic enough for developing applications outside of the launch-processing system domain. Other applicable high-level domains include command and control systems and simulation/ training systems.

Perez-Poveda, Gus↗

DOE OSTI2020

Catalytic Porphyrin Framework Compounds

Porphyrins are frequently observed in nature and play a vital role in many biological functions, including light-harvesting, oxygen transport, and catalytic transformations. The rigid, robust, and multifunctional features of porphyrins enable the construction of framework compounds such as metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) for use in several important applications. This short review here summarizes the types of porphyrin building blocks with varying connectivity, their assembly into framework compounds, and key structural factors governing porphyrin ligand design. Furthermore, we highlight emerging catalytic applications of these porphyrin framework compounds as Lewis acid catalysts, oxidation catalysts, photocatalysts, and electrocatalysts. Together, this review supplies a timely update on porphyrin ligand design and framework compound synthesis and guides the future development of porphyrin framework compounds with diverse functionalities for efficient catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal–organic frameworks

Here, a new tripodal tricarboxylic acid ligand, 4,4'-(4'-(4'-carboxy-[1,1'-biphenyl]-4-yl)-[2,2':6',2''-terpyridine]-5,5''-diyl)-dibenzoic acid (H 3 cbt ), was synthesised using a three-step convergent strategy. Subsequent reactions with zinc( II ) nitrate hexahydrate yielded three metal–organic frameworks (MOFs). The three MOFs, [Zn(H cbt )]·4DMF ( 1 ), [Zn(H cbt )]·4DMSO·1.5H 2 O·DMF ( 2 ), and [Zn(H cbt )]·2DMF·3H 2 O ( 3 ), each adopt flexible interdigitated 2D net topologies. Framework 1 has DMF-filled channels that retain porosity upon desolvation, with a measured BET surface area of 248 m 2 g -1 . Framework 2 possesses larger DMSO-containing channels that collapse upon desolvation, resulting in near-equivalent porosity values to framework 1 . In silico calculations and topological considerations determined using the geometric simulation software GASP dictate that framework 2 can feasibly alter conformation to approximate 1 , but cannot perfectly replicate the interdigitated motif. Framework 3 formed when wet solvents were used to synthesise 1 . Interestingly, the interdigitated structure of 3 contains a unique carboxylate binding mode that precludes its subsequent adoption by either 1 or 2 upon their exposure to water. This diverse array of structural considerations recommends this MOF family for modelling using GASP. Interrogating frameworks 1–3 using this software provided insights that justified experimentally observed conformational trends, as well as barriers to interconversion between members of this MOF family. In a broader sense, this work demonstrates the wider applicability of GASP software to modelling structural changes within flexible MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Internal consistency and diversity scenario development: A comparative framework to evaluate energy model scenarios

Energy modeling frameworks and scenario analysis help us explore the potential impact of our actions and uncertainties in future energy systems. Despite their importance, there is no systematic procedure for evaluating the scenario development process. In a literature review, we identify two core elements of the scenario development process: internal consistency and diversity which are oftentimes missing from scenarios. Here, to address this gap, we create the Internal consistency and Diversity Scenario Development (IDSD) comparative framework which aims to assess the feasibility and diversity of scenarios for a given energy model. With this framework, we review commonly used energy models and demonstrate our framework on their scenarios. The IDSD comparative framework can serve several purposes absent from previous scenario development work by aiding energy modelers and report writers in crafting high-quality scenarios. First, the IDSD is a reflective tool which can improve the quality of the scenario development process, enabling a comparative assessment of energy models and scenarios. Second, the IDSD can provide guidance to modeling frameworks with existing scenarios and those still in development; this feedback will enable modelers to improve the development and the communication of the limitations of their scenarios. Third, this study has highlighted areas for improvement in the scenario development of some commonly used energy model frameworks. Finally, there is a complete lack of explanation regarding the stakeholder selection process. Addressing these identified items could increase opportunities for advanced energy technology uptake and improve our options for achieving a more resilient energy system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2014

SCALING AN URBAN EMERGENCY EVACUATION FRAMEWORK: CHALLENGES AND PRACTICES

Critical infrastructure disruption, caused by severe weather events, natural disasters, terrorist attacks, etc., has significant impacts on urban transportation systems. We built a computational framework to simulate urban transportation systems under critical infrastructure disruption in order to aid real-time emergency evacuation. This framework will use large scale datasets to provide a scalable tool for emergency planning and management. Our framework, World-Wide Emergency Evacuation (WWEE), integrates population distribution and urban infrastructure networks to model travel demand in emergency situations at global level. Also, a computational model of agent-based traffic simulation is used to provide an optimal evacuation plan for traffic operation purpose [1]. In addition, our framework provides a web-based high resolution visualization tool for emergency evacuation modelers and practitioners. We have successfully tested our framework with scenarios in both United States (Alexandria, VA) and Europe (Berlin, Germany) [2]. However, there are still some major drawbacks for scaling this framework to handle big data workloads in real time. On our back-end, lack of proper infrastructure limits us in ability to process large amounts of data, run the simulation efficiently and quickly, and provide fast retrieval and serving of data. On the front-end, the visualization performance of microscopic evacuation results is still not efficient enough due to high volume data communication between server and client. We are addressing these drawbacks by using cloud computing and next-generation web technologies, namely Node.js, NoSQL, WebGL, Open Layers 3 and HTML5 technologies. We will describe briefly about each one and how we are using and leveraging these technologies to provide an efficient tool for emergency management organizations. Our early experimentation demonstrates that using above technologies is a promising approach to build a scalable and high performance urban emergency evacuation framework that can improve traffic mobility and safety under critical infrastructure disruption in today s socially connected world.

cloud computing↗

DOE OSTI2021

Resilience Metrics and Framework for Distributed Wind Presentation

This presentation communicates information about the MIRACL project Resilience Metrics report and Resilience Framework report. It was created for the 2021 MIRACL advisory board meeting. We propose a three-tiered approach for the resilience framework. At the top level, we consider the time horizons on which resilience will be evaluated and executed. At the middle level, we consider the core functions of resilience, which span across the time horizons. At the lower level, we consider the process steps that correspond to implementing practices for resilience in each of the core functions. The framework considers three time horizons in order to enable organizations to assess and improve their system’s resilience throughout its lifecycle. We call these time horizons the planning, operational, and future stages. The planning stage uses organizational needs and current system evaluation to prepare for potential hazards. The operational stage seeks to execute responses to hazards as prudently and efficiently as possible to maintain system resilience. The future stage seeks to improve on current system resilience and feeds back into the planning stage to promote continuous improvement. While all three time horizons are important when considering a specific topic, the planning and evaluation phase (i.e., what is done in advance of the event) is critical in defining a system’s resilience characteristics and in outlining how a system responds to an event. This framework intentionally emphasizes the planning stage to highlight the overarching emphasis of this effort, not to imply that the other two time-related horizons (i.e., operational and change the future) are less important. The core functions in the framework are identify, prepare, detect, adapt, and recover. These five functions stem from a rigorous analysis of definitions used across the industry, and they represent the core capabilities that an organization must have to enable lifecycle resilience. Within each core function, process steps are described that help walk an organization through the information gathering, evaluation, decision-making, and implementation processes they will need to ensure their resilience goals are maintained throughout the system and the system lifecycle. Also highlighted in the figure is the concept that a resilience framework should be cyclical in nature. Because a system’s resilience is based on finite resources and time, it must continually evolve through this framework’s risk management and capital investment steps at an appropriate level of scope and pace.

17 WIND ENERGY↗

DOE OSTI2020

Almost-Rigidity of Frameworks

Here, we extend the mathematical theory of rigidity of frameworks (graphs embedded in d-dimensional space) to consider nonlocal rigidity and flexibility properties. We provide conditions on a framework under which (I) as the framework flexes continuously it must remain inside a small ball, a property we call “almost-rigidity”; (II) any other framework with the same edge lengths must lie outside a much larger ball; (III) if the framework deforms by some given amount, its edge lengths change by a minimum amount; (IV) there is a nearby framework that is prestress stable, and thus rigid. The conditions can be tested efficiently using semidefinite programming. The test is a slight extension of the test for prestress stability of a framework, and gives analytic expressions for the radii of the balls and the edge length changes. Examples illustrate how the theory may be applied in practice, and we provide an algorithm to test for rigidity or almost-rigidity. We briefly discuss how the theory may be applied to tensegrities. © 2020 Wiley Periodicals LLC.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Testing the suitability of geologic frameworks for extrapolating hydraulic properties across regional scales

The suitability of geologic frameworks for extrapolating hydraulic conductivity (K) to length scales commensurate with hydraulic data is difficult to assess. A novel method is presented for evaluating assumed relations between K and geologic interpretations for regional-scale groundwater modeling. The approach relies on simultaneous interpretation of multiple aquifer tests using alternative geologic frameworks of variable complexity, where each framework is incorporated as prior information that assumes homogeneous K within each model unit. This approach is tested at Pahute Mesa within the Nevada National Security Site (USA), where observed drawdowns from eight aquifer tests in complex, highly faulted volcanic rocks provide the necessary hydraulic constraints. The investigated volume encompasses 40 mi3 (167 km3) where drawdowns traversed major fault structures and were detected more than 2 mi (3.2 km) from pumping wells. Complexity of the five frameworks assessed ranges from an undifferentiated mass of rock with a single unit to 14 distinct geologic units. Results show that only four geologic units can be justified as hydraulically unique for this location. The approach qualitatively evaluates the consistency of hydraulic property estimates within extents of investigation and effects of geologic frameworks on extrapolation. Distributions of transmissivity are similar within the investigated extents irrespective of the geologic framework. In contrast, the extrapolation of hydraulic properties beyond the volume investigated with interfering aquifer tests is strongly affected by the complexity of a given framework. As a result, testing at Pahute Mesa illustrates how this method can be employed to determine the appropriate level of geologic complexity for large-scale groundwater modeling.

58 GEOSCIENCES↗

DOE OSTI2016

The social impacts of dams: A new framework for scholarly analysis

No commonly used framework exists in the scholarly study of the social impacts of dams. This hinders comparisons of analyses and thus the accumulation of knowledge. The aim of this paper is to unify scholarly understanding of dams' social impacts via the analysis and aggregation of the various frameworks currently used in the scholarly literature. For this purpose, we have systematically analyzed and aggregated 27 frameworks employed by academics analyzing dams' social impacts (found in a set of 217 articles). A key finding of the analysis is that currently used frameworks are often not specific to dams and thus omit key impacts associated with them. The result of our analysis and aggregation is a new framework for scholarly analysis (which we call ‘matrix framework’) specifically on dams' social impacts, with space, time and value as its key dimensions as well as infrastructure, community and livelihood as its key components. Building on the scholarly understanding of this topic enables us to conceptualize the inherently complex and multidimensional issues of dams' social impacts in a holistic manner. If commonly employed in academia (and possibly in practice), this framework would enable more transparent assessment and comparison of projects.

13 HYDRO ENERGY↗

DOE OSTI2017

Sustainability assessment framework for scenarios – SAFS

To address current challenges regarding sustainable development and support planning for this form of development, new learning about different possible futures and their potential sustainability implications is needed. One way of facilitating this learning is by combining the futures studies and sustainability assessment (SA) research fields. This paper presents the sustainability assessment framework for scenarios (SAFS), a method developed for assessing the environmental and social risks and opportunities of future scenarios, provides guidelines for its application and demonstrates how the framework can be applied. SAFS suggests assessing environmental and social aspects using a consumption perspective and a life cycle approach, and provides qualitative results. SAFS does not suggest any modelling using precise data, but instead offers guidelines on how to carry out a qualitative assessment, where both the process of assessing and the outcome of the assessment are valuable and can be used as a basis for discussion. The benefits, drawbacks and potential challenges of applying SAFS are also discussed in the paper. SAFS uses systems thinking looking at future societies as a whole, considering both environmental and social consequences. This encourages researchers and decision-makers to consider the whole picture, and not just individual elements, when considering different futures. - Highlights: • The paper presents a new methodological framework for qualitative sustainability assessment of future scenarios with transformative changes. • The framework suggests qualitative assessment with consumption perspective and a life cycle approach. • The paper presents the framework and provides guidelines for its application. • The paper demonstrates on an example how the framework can be applied. • The benefits, drawbacks and challenges of the framework application and the need for further development are discussed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

A framework for evaluating the accessibility of raw materials from end-of-life products and the Earth’s crust

Highlights: • Defined and conceptualised raw material accessibility. • Applied concept extraction in raw material management. • Developed a framework for evaluating raw material accessibility. •Carried out an evaluation with End-of-Life products and natural deposits. • Developed an early project stage evaluation for accessing raw materials. - Abstract: An increasing number of geochemically scarce metallic raw materials are entering into our lives via new technologies. A reversal of this trend is not foreseeable, leading to concerns regarding the security of their supply. However, the evaluation of raw material supply is currently hampered by inconsistent use of fundamental terminologies and incomplete assessment criteria. In this paper, we aim to establish a consistent framework for evaluating raw material supply from both anthropogenic and geological sources. A method for concept extraction was applied to evaluate systematically the use of fundamental terms in the evaluation of raw material supply. The results have shown that ‘availability’ is commonly used in raw material supply evaluations, whilst other researchers suggest that raw material supply should be evaluated based on ‘accessibility’. It was revealed that ‘accessibility’ actually comprises two aspects: ‘availability’ and ‘approachability’. Raw material ‘approachability’ has not previously been explicitly addressed at a system level. A novel, consistent framework for evaluating raw material supply was therefore developed. To demonstrate the application of the established framework, we evaluated the raw material supply of four rare earth element case studies. Three case studies are End-of-Life products (the anthroposphere) from Switzerland: (i) phosphors in fluorescent lamps, (i) permanent magnets in the drive motors of electric cars and (iii) fibre optic cable. The fourth case study source is the Earth’s crust (the geosphere): Mount Weld deposit in Australia. The framework comprises a comprehensive evaluation of six components relating to raw material mining and processing: their geological knowledge, eligibility, technology, economic, societal and environmental impacts. Our results show that metals are not considered to be fully accessible in any of the case studies due to a lack of necessary technologies and potential societal and environmental impacts. The framework presented here can serve as a starting point for the development of an evaluation framework for raw material accessibility at an early project development stage.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 2. Quantitative Moisture Dynamics Estimation Model

Abstract The long‐term containment of high‐level radioactive waste in geological disposal repositories relies on Engineered Barrier Systems (EBS), with bentonite clay emerging as a candidate material due to its unique properties. Understanding moisture dynamics within bentonite buffers is crucial for EBS performance, as it directly influences the material's swelling capacity, thermal and hydraulic conductivity, mechanical properties, and long‐term evolution under complex thermal‐hydrological‐mechanical (THM) processes. This study develops an advanced Electrical Resistivity Tomography (ERT)‐based framework to quantitatively monitor moisture dynamics under THM conditions. Our framework extends the Waxman‐Smits model to incorporate the coupled effects of temperature, water content, fluid chemistry, and mechanical changes on bentonite's electrical properties. Utilizing HotBENT‐Lab data from our companion paper, which includes electrical conductivity, CT density, and thermocouple measurements, this study offers a novel methodological framework bridging different scales of the model. Our results show that the extended model can estimate water content from ERT data, capturing spatial and temporal variations in moisture distribution within bentonite columns. However, the model tends to overestimate water content compared to CT density‐derived measurements. We address this discrepancy by incorporating a simplified swelling effect model, which improves agreement between ERT and CT density‐based water content estimates. We also discuss model limitations, including simplified treatment of swelling and micropore effects, and propose a conceptual framework for transitioning from laboratory to field applications, addressing challenges such as parameter scalability, field validation methods, and integration of diverse data sources. This ERT‐based framework can potentially advance real‐world moisture monitoring of bentonite‐based EBS in nuclear waste repositories. Plain Language Summary Safely containing high‐level radioactive waste depends on barriers made from materials like bentonite clay, which is effective because it swells and seals in the waste. To ensure these barriers work well over time, it's important to understand how moisture moves through the clay. Our study developed a new method using ERT to monitor moisture levels in bentonite under conditions that mimic those in actual storage sites, including changes in temperature, water content, and mechanical stress. This study improved an existing model to better account for how these factors affect the clay, allowing us to create more accurate moisture maps. Initially, the proposed model overestimated the amount of water in the clay, but its accuracy was improved by factoring in how the clay swells when wet. This study also identified some limitations of the model and suggested ways to adapt it for use in real‐world waste storage sites. This new approach could lead to better monitoring and safety checks for nuclear waste storage systems, helping to ensure long‐term containment. Key Points This work develops an ERT‐based framework extending the Waxman‐Smits model to monitor bentonite moisture dynamics during coupled THM processes The extended model accurately estimates water content from Electrical Resistivity Tomography data, incorporating swelling effects to improve precision This work proposes a conceptual framework for transitioning from laboratory to field applications, advancing EBS monitoring in nuclear waste repositories

Chen, Hang↗