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At least 685 records · Page 38

A Meta-Level Framework for Evaluating Resilience in Net-Zero Carbon Power Systems with Extreme Weather Events in the United States

Important changes are underway in the U.S. power industry in the way that electricity is sourced, transported, and utilized. Disruption from extreme weather events and cybersecurity events is bringing new scrutiny to power-system resilience. Recognizing the complex social and technical aspects that are involved, this article provides a meta-level framework for coherently evaluating and making decisions about power-system resilience. It does so by examining net-zero carbon strategies with quantitative, qualitative, and integrative dimensions across discrete location-specific systems and timescales. The generalizable framework is designed with a flexibility and logic that allows for refinement to accompany stakeholder review processes and highly localized decision-making. To highlight the framework’s applicability across multiple timescales, processes, and types of knowledge, power system outages are reviewed for extreme weather events, including 2021 and 2011 winter storms that impacted Texas, the 2017 Hurricane Maria that affected Puerto Rico, and a heatwave/wildfire event in California in August 2020. By design, the meta-level framework enables utility decision-makers, regulators, insurers, and communities to analyze and track levels of resilience safeguards for a given system. Future directions to advance an integrated science of resilience in net-zero power systems and the use of this framework are also discussed.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Tailoring a 3D Covalent Organic Framework Toward Facile Functionalization

Three-dimensional covalent organic frameworks (3D COFs) are notably crystalline and stable, but their architectures and monomer structures make them difficult to functionalize. Here, a new strategy is presented to render COF-300 and other imine-linked frameworks amenable to facile functionalization in the last step of synthesis. By reducing the imine linkages to secondary amines and appending them with acetyl halide groups, the linkages are converted to electrophiles that can be readily reacted with nucleophilic guests. This route yields eight new COF-300 derivatives, bearing chloroacetyl, bromoacetyl, azide, cyano, amino, hydroxyl, methoxy, or thiomethyl groups appended to the inter-monomer linkages. The new materials are characterized through solid-state NMR, infrared spectroscopy, and powder X-ray diffraction, among other techniques, finding that the reported linkage transformations proceed to complete conversion while retaining the crystallinity of the materials. Microcrystal electron diffraction (microED) data are used to solve the evacuated structure of the amine-linked framework COF-300-AR for the first time, providing conclusive evidence of this framework's guest-induced phase change, along with the structure of the new framework COF-300-NH 2 . Finally, COF-300-NH 2 is shown to have significantly improved adsorption capacity for CO 2 and perfluoroalkyl substances (PFAS), highlighting the benefits of this synthetic strategy for the generation of customized adsorbents.

COF-300↗

A conceptual framework for residential energy security in the context of clean energy transitions

Energy security is a crucial aspect of human well-being. As climate change impacts become more evident, countries are constructing equitable, resilient, and sustainable clean energy transition policies to reduce emissions while ensuring energy security. Climate policies globally highlight the importance of national energy security. Furthermore, adequate and affordable access to household energy is also critical to the continued prioritization of climate mitigation. However, past energy security discussions within the broader climate research and policymaking community primarily focused on national-level energy supply as a critical metric of energy security. Less research has explored the potential implications of energy transitions for residential energy security, often focusing on a single dimension of residential energy security. Thus, we conduct a review of journal articles and governmental plans to develop a conceptual framework of residential energy security and facilitate communication among researchers and policymakers. The framework is designed around four foundational pillars, five metrics measuring residential energy security, and seven drivers influencing the metrics. Additionally, we provide policy examples to show how this framework can be applied to inform decision-making. Thus, this paper makes important contributions to the literature by (a) creating a framework to better understand the concept of energy security at the household level for future research and policy-relevant communications, (b) identifying gaps in the current literature, and (c) highlighting instances where aspects of residential energy security are discussed in policies and governmental plans, which help serve as guiding examples for future applications of our framework in the policymaking processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Organization of Lithium Cubane Clusters into Three-Dimensional Porous Frameworks by Self-Penetration and Self-Polymerization

Metal–organic frameworks based on lithium inherit the unique chemical and structural features of the metal ion itself. While the monomeric lithium node, usually 4-connected, is very desirable for designing zeolite-type networks, the resulting lithium MOF usually has limited stability, especially for 3-connected nets due to the solvent termination. The conventional design strategy based on lithium aryloxide clusters makes use of phenol-type ligands for cluster formation and a separate bifunctional ligand for cross-linking, which also leads to 4-connected nets. By integrating the roles of cluster-formation and framework-formation into a single ligand, 4-hydroxypyridine was previously shown to give a highly stable 8-connected framework. Still, its shortness and rigidity limit both the porosity and the type of framework topologies. Here, we demonstrate the new chemical and structural features of lithium cubane clusters with an elongated ligand, which results in two high-connected 3-D framework materials characterized by self-penetration and self-polymerization, respectively, unlike the commonly observed interpenetration. Such a method provides a feasible path to tune both stability and porosity in lithium-based MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water

Metal–organic frameworks are promising materials for many biomedical technologies due to their ability to store and release large quantities of guest molecules in a predictable and tunable fashion. In biological fluids, proteins readily adsorb to the external surfaces of metal–organic framework particles through a combination of hydrophobic and electrostatic interactions. However, much remains to be understood about the nature of these protein coatings and how they influence the bulk properties of aqueous dispersions of metal–organic frameworks. Here, in this work, we show that a variety of proteins can be used to manipulate the properties of aqueous dispersions of zeolitic-imidazolate framework (ZIF) particles. Specifically, noncovalently associated protein coatings promote the formation of dispersions of hydrophobic ZIFs in water with high colloidal and hydrolytic stability, as long as the density of adsorbed proteins exceeds a critical, protein-dependent threshold. Further, these dispersions feature low viscosity and complete retention of gas carrying capacity. The wide range of properties accessible with protein coatings provides a highly modular approach to design hydrophobic metal–organic frameworks with properties tailored for specific biological applications.

adsorption↗

Experimental Investigation of Thermodynamic Stabilization in Boron Imidazolate Frameworks (BIFs) Synthesized by Mechanochemistry

This study experimentally explores the energetics for the formation of boron–imidazolate frameworks (BIFs), which are synthesized by mechanochemistry. The topologically similar frameworks employ the same tetratopic linker based on tetrakis(imidazolyl)boric acid but differ in the monovalent cation metal nodes. This permits assessment of the stabilizing effect of metal nodes in frameworks with sodalite (SOD) and diamondoid (dia) topologies. The enthalpy of formation from endmembers (metal oxide and linker), which define thermodynamic stability of the structures, has been determined by use of acid solution calorimetry. The results show that heavier metal atoms in the node promote greater energetic stabilization of denser structures. Overall, in BIFs the relation between cation descriptors (ionic radius and electronegativity) and thermodynamic stability depends on framework topology. Thermodynamic stability increases with the metallic character of the cation employed as the metal node, independent of the framework topology. In conclusion, the results suggest unifying aspects for thermodynamic stabilization across MOF systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observation of an Intermediate to H 2 Binding in a Metal–Organic Framework

Coordinatively unsaturated metal sites within certain zeolites and metal–organic frameworks can strongly adsorb a wide array of substrates. While many classical examples involve electron-poor metal cations that interact with adsorbates largely through physical interactions, unsaturated electron-rich metal centers housed within porous frameworks can often chemisorb guests amenable to redox activity or covalent bond formation. Despite the promise that materials bearing such sites hold in addressing myriad challenges in gas separations and storage, very few studies have directly interrogated mechanisms of chemisorption at open metal sites within porous frameworks. Here, we show that nondissociative chemisorption of H 2 at the trigonal pyramidal Cu + sites in the metal–organic framework Cu I -MFU- 4 l occurs via the intermediacy of a metastable physisorbed precursor species. In situ powder neutron diffraction experiments enable crystallographic characterization of this intermediate, the first time that this has been accomplished for any material. Evidence for a precursor intermediate is also afforded from temperature-programmed desorption and density functional theory calculations. Here, the activation barrier separating the precursor species from the chemisorbed state is shown to correlate with a change in the Cu + coordination environment that enhances p-backbonding with H 2 . Ultimately, these findings demonstrate that adsorption at framework metal sites does not always follow a concerted pathway and underscore the importance of probing kinetics in the design of next-generation adsorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production

Direct implementation of metal-organic frameworks as the catalyst for CO 2 electroreduction has been challenging due to issues such as poor conductivity, stability, and limited > 2e - products. In this study, Au nanoneedles are impregnated into a cupric porphyrin-based metal-organic framework by exploiting ligand carboxylates as the Au 3+ -reducing agent, simultaneously cleaving the ligand-node linkage. Surprisingly, despite the lack of a coherent structure, the Au-inserted framework affords a superb ethylene selectivity up to 52.5% in Faradaic efficiency, ranking among the best for metal-organic frameworks reported in the literature. Through operando X-ray, infrared spectroscopies and density functional theory calculations, the enhanced ethylene selectivity is attributed to Au-activated nitrogen motifs in coordination with the Cu centers for C-C coupling at the metalloporphyrin sites. Furthermore, the Au-inserted catalyst demonstrates both improved structural and catalytic stability, ascribed to the altered charge conduction path that bypasses the incoherent framework. This study underlines the modulation of reticular metalloporphyrin structure by metal impregnation for steering the CO 2 reduction reaction pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Selective scandium ion capture through coordination templating in a covalent organic framework

The use of coordination complexes within covalent organic frameworks can significantly diversify the structures and properties of this class of materials. In this report we combined coordination chemistry and reticular chemistry by preparing frameworks that consist of a ditopic (p-phenylenediamine) and mixed tritopic moieties-an organic ligand and a scandium coordination complex of similar sizes and geometries, both bearing terminal phenylamine groups. Changing the ratio of organic ligand to scandium complex enabled the preparation of a series of crystalline covalent organic frameworks with tunable levels of scandium incorporation. Removal of scandium from the material with the highest metal content subsequently resulted in a 'metal-imprinted' covalent organic framework that exhibits a high affinity and capacity for Sc 3+ ions in acidic environments and in the presence of competing metal ions. In particular, the selectivity of this framework for Sc 3+ over common impurity ions such as La 3+ and Fe 3+ surpasses that of existing scandium adsorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

End-to-end AI framework for interpretable prediction of molecular and crystal properties

We introduce an end-to-end computational framework that allows for hyperparameter optimization using the DeepHyper library, accelerated model training, and interpretable AI inference. The framework is based on state-of-the-art AI models including CGCNN, PhysNet, SchNet, MPNN, MPNN-transformer, and TorchMD-NET. We employ these AI models along with the benchmark QM9, hMOF, and MD17 datasets to showcase how the models can predict user-specified material properties within modern computing environments. We demonstrate transferable applications in the modeling of small molecules, inorganic crystals and nanoporous metal organic frameworks with a unified, standalone framework. We have deployed and tested this framework in the ThetaGPU supercomputer at the Argonne Leadership Computing Facility, and in the Delta supercomputer at the National Center for Supercomputing Applications to provide researchers with modern tools to conduct accelerated AI-driven discovery in leadership-class computing environments. We release these digital assets as open source scientific software in GitLab, and ready-to-use Jupyter notebooks in Google Colab.

36 MATERIALS SCIENCE↗

PvaPy streaming framework for real-time data processing

User facility upgrades, new measurement techniques, advances in data analysis algorithms as well as advances in detector capabilities result in an increasing amount of data collected at X-ray beamlines. Some of these data must be analyzed and reconstructed on demand to help execute experiments dynamically and modify them in real time. In turn, this requires a computing framework for real-time processing capable of moving data quickly from the detector to local or remote computing resources, processing data, and returning results to users. In this paper, we discuss the streaming framework built on top of PvaPy, a Python API for the EPICS pvAccess protocol. We describe the framework architecture and capabilities, and discuss scientific use cases and applications that benefit from streaming workflows implemented on top of this framework. We also illustrate the framework's performance in terms of achievable data-processing rates for various detector image sizes.

EPICS pvAccess↗

Framework for Modeling High-Impact, Low-Frequency Power Grid Events to Support Risk-Informed Decisions

Natural and man-made hazardous events resulting in loss of grid infrastructure assets challenge the electric power grid’s security and resilience. However, the planning and allocation of appropriate contingency resources for such events requires an understanding of their likelihood and the extent of their potential impact. Where these events are of low likelihood, a risk-informed perspective on planning can be problematic as there exists an insufficient statistical basis to directly estimate the probabilities and consequences of their occurrence. Since risk-informed decisions rely on such knowledge, a basis for modeling the risk associated with high-impact low frequency events (HILFs) is essential. Insights from such a model can inform where resources are most rationally and effectively expended. The present effort is focused on development of a HILF risk assessment framework. Such a framework is intended to provide the conceptual and overarching technical basis for the development of HILF risk models that can inform decision makers across numerous stakeholder sectors. The North American Electric Reliability Corporation (NERC) 2014 Standard TPL-001-4 considers severe events for transmission reliability planning, but does not address events of such severity that they have the potential to fail a substantial fraction of grid assets over a region, such as geomagnetic disturbances (GMD), extreme seismic events, and coordinated cyber-physical attacks. These are beyond current planning guidelines. As noted, the risks associated with such events cannot be statistically estimated based on historic experience; however, there does exist a stable of risk modeling techniques for rare events that have proven of value across a wide range of engineering application domains. There is an active and growing interest in evaluating the value of risk management techniques in the State transmission planning and emergency response communities, some of this interest in the context of grid modernization activities. The availability of a grid HILF risk model, integrated across multi-hazard domains which, when interrogated, can support transparent, defensible and effective decisions, is an attractive prospect among these communities. In this report, we document an integrated HILF risk framework intended to inform the development of risk models. These models would be based on the systematic and comprehensive (to within scope) characterization of hazards to the level of detail required for modeling risk, identification of the stressors associated with the hazards (i.e., the means of impacting grid and supporting infrastructure), characterization of the vulnerability of assets to these stressors and the probabilities of asset compromise, the grid’s dynamic response to the asset failures, and assessment of subsequent severities of consequence with respect to selected impact metrics, such as power outage duration and geographic reach. Specifically, the current framework is being developed to;1. Provide the conceptual and overarching technical paradigms for the development of risk models; 2. Identify the classes of models required to implement the framework - providing examples of existing models, and also identifying where modeling gaps exist; 3. Identify the types of data required, addressing circumstances under which data are sparse and the formal elicitation of informed judgment might be required; and 4. Identify means by which the resultant risk models might be interrogated to form the necessary basis for risk management.

97 MATHEMATICS AND COMPUTING↗

Defining a Space Mission Architectural Framework: Guiding Robotic Space Mission Design and Development at NASA Goddard Spaceflight Center

Modern Systems Engineering activities for robotic science missions face increased complexity due to evolving measurement requirements, increased collaboration amongst stakeholders and increased collaboration between human and robotic systems. While NASA has employed standard process frameworks for project management and systems engineering for years, it has not yet established an architecture framework (AF) by which its mission systems are described. While an architecture framework is not a necessary component of an organization's operations, the value of a specified AF greatly enhances an organization's ability to define systems consistently and aid in communication across project and organizational boundaries. The current effort identifies an approach to establishing a Space Mission Architecture Framework (SMAF), an AF with roots in ISO 42010 (Systems and Software Engineering-Architecture Description), NASA Procedural Requirements (NPR) 7120.5 (NASA Space Flight Program and Project Management Requirements) and 7123.1B (NASA Systems Engineering Processes and Requirements). The heart of the AF lies in its viewpoints and work products, artifacts that represent a set of information from the viewpoint of a particular stakeholder. This effort articulates the needs, goals and objectives that the SMAF addresses, as well as the approach to creating the framework and establishing the various work products. A full set of work products, sufficient to satisfy the Mission System reporting requirements of NPR 7120/7123 at Key Decision Point (KDP) A is identified in this paper.

Architecture↗

Site transition framework for long-term surveillance and maintenance

This document provides a framework for all U.S. Department of Energy (DOE) facilities and sites where DOE may have anticipated long-term surveillance and maintenance (LTSM) responsibilities. It is a tool to help facilitate a smooth transition from remediation to LTSM, providing a systematic process for affected parties to utilize in analyzing the baseline to understand and manage the actions from EM mission completion through a site’s transition into LTSM. The framework is not meant to provide an exhaustive list of the specific requirement and information that are needed. Sites will have unique considerations that may not be adequately addressed by this tool, and it is anticipated that a team comprised of the transferring and receiving organization will use judgment in utilizing this augmenting with other DOE guidance. However the framework should be followed to the extent possible at each site; and adapted to accommodate unique site-specific requirements, needs, and documents. Since the objective of the tool is facilitate better understanding of the conditions of the site and the actions required for transfer, the transition team utilizing the checklist is expected to consult with management of both the receiving and transferring organization to verify that major concerns are addressed. Ideally, this framework should be used as early in the remediation process as possible. Subsequent applications of the Site Transition Framework (STF) to the site should be conducted periodically and used to verify that all appropriate steps have been or will be taken to close-out the site and that actions by both organization are identified to transfer the site to LTSM. The requirements are provided herein.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A technical framework to describe occupant behavior for building energy simulations

Green buildings that fail to meet expected design performance criteria indicate that technology alone does not guarantee high performance. Human influences are quite often simplified and ignored in the design, construction, and operation of buildings. Energy-conscious human behavior has been demonstrated to be a significant positive factor for improving the indoor environment while reducing the energy use of buildings. In our study we developed a new technical framework to describe energy-related human behavior in buildings. The energy-related behavior includes accounting for individuals and groups of occupants and their interactions with building energy services systems, appliances and facilities. The technical framework consists of four key components: i. the drivers behind energy-related occupant behavior, which are biological, societal, environmental, physical, and economical in nature ii. the needs of the occupants are based on satisfying criteria that are either physical (e.g. thermal, visual and acoustic comfort) or non-physical (e.g. entertainment, privacy, and social reward) iii. the actions that building occupants perform when their needs are not fulfilled iv. the systems with which an occupant can interact to satisfy their needs The technical framework aims to provide a standardized description of a complete set of human energy-related behaviors in the form of an XML schema. For each type of behavior (e.g., occupants opening/closing windows, switching on/off lights etc.) we identify a set of common behaviors based on a literature review, survey data, and our own field study and analysis. Stochastic models are adopted or developed for each type of behavior to enable the evaluation of the impact of human behavior on energy use in buildings, during either the design or operation phase. We will also demonstrate the use of the technical framework in assessing the impact of occupancy behavior on energy saving technologies. The technical framework presented is part of our human behavior research, a 5-year program under the U.S. - China Clean Energy Research Center for Building Energy Efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Cyber Threat Dictionary Using MITRE ATT&CK Matrix and NIST Cybersecurity Framework Mapping

Cyber-attack and defense frameworks offer numerous ways to protect systems and networks from threats. However, only a few of these numerous attack and defense frameworks provide countermeasures by linking multiple frameworks. Due to the lack of attack-defense mapped frameworks, a number of cyber security practitioners are often puzzled how to cope with cyber-attacks when it occurs. The objective of this paper is to present a tool called the “Cyber Threat Dictionary” to solve the problem . Cyber Threat Dictionary offers approaches and practical solutions to the threats by mapping MITRE ATT&CK Matrix to the NIST Cybersecurity Framework. By providing immediate solutions to cyber security practitioners, Cyber Threat Dictionary enables effective responses against cyber-attacks.

MITRE ATT&CK MATRIX, NIST Cybersecurity Framework,↗

Developing an AI-Powered Zero-Trust Cybersecurity Framework for Malware Prevention in Nuclear Power Plants

This study presents the development of an AI-powered Zero-Trust cybersecurity framework for malware prevention in nuclear power plants. The framework aims to enhance the security of critical systems within nuclear power plants by adopting the principles of Zero-Trust and leveraging artificial intelligence (AI) technologies. By assuming no implicit trust in any user or device and continuously authenticating and authorizing access, the framework ensures a robust defense against malware attacks. The integration of AI allows for the detection and prevention of malware through behavioral analytics, endpoint protection, network segmentation, and continuous monitoring. The paper discusses the key considerations, steps, and technologies involved in developing this framework, emphasizing the importance of regular updates, training, compliance, and auditing. The proposed framework serves as a comprehensive approach to safeguarding nuclear power plants from sophisticated malware threats and protecting the integrity and safety of critical infrastructure.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Ce IV 70 Oxosulfate Rings, Frameworks, Supramolecular Assembly, and Redox Activity**

Abstract M IV molecular oxo‐clusters (M=Zr, Hf, Ce, Th, U, Np, Pu) are prolific in bottoms‐up material design, catalysis, and elucidating reaction pathways in nature and in synthesis. Here we introduce Ce 70 , a wheel‐shaped oxo‐cluster, [Ce IV 70 (OH) 36 (O) 64 (SO 4 ) 60 (H 2 O) 10 ] 4− . Ce 70 crystallizes into intricate high pore volume frameworks with divalent transition metals and Ce‐monomer linkers. Eight crystal‐structures feature four framework types in which the Ce 70 ‐rings are linked as propellers, in offset‐stacks, in a tartan pattern, and as isolated rings. Small‐angle X‐ray scattering of Ce 70 dissolved in butylamine, with and without added cations (Ce IV , alkaline earths, Mn II ), shows the metals‘ differentiating roles in ring linking, leading to supramolecular assemblies. The large acidic pores and abundant terminal sulfates provide ion‐exchange behavior, demonstrated with U IV and Nd III . Frameworks featuring Ce III/IV ‐monomer linkers demonstrate both oxidation and reduction. This study opens the door to mixed‐metal, highly porous framework catalysts, and new clusters for metal‐organic framework design

Colliard, Ian↗