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At least 1,063 records · Page 59

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DOE OSTI2017

Multifaceted Modularity: A Key for Stepwise Building of Hierarchical Complexity in Actinide Metal–Organic Frameworks

Growing necessity for efficient nuclear waste management is a driving force for development of alternative architectures towards fundamental understanding of mechanisms involved in actinide integration inside extended structures. In this manuscript, metal-organic frameworks (MOFs) were investigated as a model system for engineering radionuclide containing materials through utilization of unprecedented MOF modularity, which cannot be replicated in any other type of materials. Through the implementation of recent synthetic advances in the MOF field, hierarchical complexity of An-materials were built stepwise, which was only feasible due to preparation of the first examples of actinide-based frameworks with “unsaturated” metal nodes. The first successful attempts of solid-state metathesis and metal node extension in An-MOFs are reported, and the results of the former approach revealed drastic differences in chemical behavior of extended structures versus molecular species. Successful utilization of MOF modularity also allowed us to structurally characterize the first example of bimetallic An-An nodes. To the best of our knowledge, through combination of solid-state metathesis, guest incorporation, and capping linker installation, we were able to achieve the highest Th wt% in mono- and bi-actinide frameworks with minimal structural density. Overall, combination of a multistep synthetic approach with homogeneous actinide distribution and moderate solvothermal conditions could make MOFs an exceptionally powerful tool to address fundamental questions responsible for chemical behavior of An-based extended structures, and therefore, shed light on possible optimization of nuclear waste administration.

Actinide↗

DOE OSTI2019

High Li + and Mg 2+ Conductivity in a Cu-Azolate Metal–Organic Framework

A Cu-azolate metal–organic framework (MOF) uptakes stoichiometric loadings of Groups 1 and 2 metal halides, demonstrating efficient reversible release and reincorporation of immobilized anions within the framework. Ion-pairing interactions lead to anion-dependent Li + and Mg 2+ transport in Cu 4 (ttpm) 2 ·0.6CuCl 2 , whose high surface area affords a high density of uniformly distributed mobile metal cations and halide binding sites. The ability to systematically tune the ionic conductivity yields a solid electrolyte with a Mg 2+ ion conductivity rivaling the best materials reported to date. Finally, this MOF is one of the first in a promising class of frameworks that introduces the opportunity to control the identity, geometry, and distribution of the cation hopping sites, offering a versatile template for application-directed design of solid electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Unit-cell-thick zeolitic imidazolate framework films for membrane application

Zeolitic imidazolate frameworks (ZIFs) are a subset of metal–organic frameworks with more than 200 characterized crystalline and amorphous networks made of divalent transition metal centres (for example, Zn 2+ and Co 2+ ) linked by imidazolate linkers. ZIF thin films have been intensively pursued, motivated by the desire to prepare membranes for selective gas and liquid separations. To achieve membranes with high throughput, as in ångström-scale biological channels with nanometre-scale path lengths, ZIF films with the minimum possible thickness—down to just one unit cell—are highly desired. However, the state-of-the-art methods yield membranes where ZIF films have thickness exceeding 50 nm. Here we report a crystallization method from ultradilute precursor mixtures, which exploits registry with the underlying crystalline substrate, yielding (within minutes) crystalline ZIF films with thickness down to that of a single structural building unit (2 nm). The film crystallized on graphene has a rigid aperture made of a six-membered zinc imidazolate coordination ring, enabling high-permselective H 2 separation performance. The method reported here will probably accelerate the development of two-dimensional metal–organic framework films for efficient membrane separation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

Gas capture and sequestration are valuable properties of metal–organic frameworks (MOFs) driving tremendous interest in their use as filtration materials for chemical warfare agents. Recently, the Zr-based MOF UiO-67 was shown to effectively adsorb and decompose the nerve-agent simulant, dimethyl methylphosphonate (DMMP). Understanding mechanisms of MOF-agent interaction is challenging due to the need to distinguish between the roles of the MOF framework and its particular sites for the activation and sequestration process. Here, we demonstrate the quantitative tracking of both framework and binding component structures using in situ X-ray total scattering measurements of UiO-67 under DMMP exposure, pair distribution function analysis, and theoretical calculations. The sorption and desorption of DMMP within the pores, association with linker-deficient Zr6 cores, and decomposition to irreversibly bound methyl methylphosphonate were directly observed and analyzed with atomic resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework

Significance This research paper presents a strategy for the organization of artificial molecular switches based on mechanically interlocked molecules within a porous crystalline framework. Once arranged within the pores of the framework, the electronic state of the switches can be altered by the application of an electrochemical potential. This strategy is particularly useful when it comes to integrating dynamic, stimulus-responsive, mechanically interlocked molecules with the robustness and periodicity of porous solids. The findings of the research establish proof-of-concept for the application of postsynthetic transformations of porous crystalline frameworks in the creation of solid-state molecular switches and machines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

An open source analysis framework for large-scale building energy modeling

Full integration of building energy modelling into the design and retrofit process has long been a goal of building scientists and practitioners. However, significant barriers still exist. Among them are the lack of available: (1) configurable technology stacks for performing both small- and large-scale analyses, (2) different classes of algorithms compatible with common design workflows, and (3) analysis tools for effectively visualizing large-scale simulation results. This article discusses the OpenStudio® Analysis Framework: a scalable analysis framework for building energy modelling that was developed to overcome the three barriers listed above. The framework is open-source and scalable to facilitate wider adoption and has a clearly defined application programming interface upon which other applications can be built. It runs on high-performance computing systems, within cloud infrastructure, and on laptops, and uses a common workflow to enable different classes of algorithms. Lessons learned from previous development efforts are also discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Including frameworks of public health ethics in computational modelling of infectious disease interventions

Decisions on public health interventions to control infectious diseases are often informed by computational models. Interpreting the predicted outcomes of a public health decision requires not only high-quality modelling but also an ethical framework for assessing the benefits and harms associated with different options. The design and specification of ethical frameworks matured independently of computational modelling, so many values recognized as important for ethical decision-making are missing from computational models. We demonstrate a proof-of-concept approach to incorporate multiple public health values into the evaluation of a simple computational model for vaccination against a pathogen such as SARS-CoV-2. By examining a bounded space of alternative prioritizations of three values relevant to public health ethics (aggregate clinical burden, equity in clinical burden, equity in adverse effects from vaccination), we identify value trade-offs, where the outcomes of optimal strategies differ depending on the ethical framework. This work demonstrates an approach to incorporating diverse values into decision criteria used to evaluate outcomes of models of infectious disease interventions.

"Mathematical Biology"↗

DOE OSTI2024

Low-dimensional metal–organic frameworks: a pathway to design, explore and tune magnetic structures

Here, the magnetic structure adopted by a material relies on symmetry, the hierarchy of exchange interactions between magnetic ions and local anisotropy. A direct pathway to control the magnetic interactions is to enforce dimensionality within the material, from zero-dimensional isolated magnetic ions, one-dimensional (1D) spin-chains, two-dimensional (2D) layers to three-dimensional (3D) order. Being able to design a material with a specific dimensionality for the phenomena of interest is non-trivial. While many advances have been made in the area of inorganic magnetic materials, organic compounds offer distinct and potentially more fertile ground for material design. In particular magnetic metal–organic frameworks (mMOFs) combine magnetism with non-magnetic property functionality on the organic linkers within the structural framework, which can further be tuned with mild perturbations of pressure and field to induce phase transitions. Here, it is examined how neutron scattering measurements on mMOFs can be used to directly determine the magnetic structure when the magnetic ions are in a 2D layered environment within the wider 3D crystalline framework. The hydrated formate, in deuterated form, Co(DCOO) 2 ·2D 2 O, which was one of the first magnetic MOFs to be investigated with neutron diffraction, is reinvestigated as an exemplar case.

magnetism↗

DOE OSTI2017

Quality Assurance Framework Implementation Guide for Isolated Community Power Systems

This implementation guide is a companion document to the 'Quality Assurance Framework for Mini-Grids' technical report. This document is intended to be used by one of the many stakeholder groups that take part in the implementation of isolated power systems. Although the QAF could be applied to a single system, it was designed primarily to be used within the context of a larger national or regional rural electrification program in which many individual systems are being installed. This guide includes a detailed overview of the Quality Assurance Framework and provides guidance focused on the implementation of the Framework from the perspective of the different stakeholders that are commonly involved in expanding energy development within specific communities or regions. For the successful long-term implementation of a specific rural electrification program using mini-grid systems, six key stakeholders have been identified that are typically engaged, each with a different set of priorities 1. Regulatory agency 2. Governmental ministry 3. System developers 4. Mini-utility 5. Investors 6. Customers/consumers. This document is broken into two distinct sections. The first focuses on the administrative processes in the development and operation of community-based mini-grid programs, while the second focuses on the process around the installation of the mini-grid project itself.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

Rainier Mesa/Shoshone Mountain Hydrostratigraphic Framework Model-Prime Model Model Development Process and Model Description, Revision 0

This document presents the results of revisions to the Rainier Mesa/Shoshone Mountain (RM/SM) hydrostratigraphic framework model (HFM) that was constructed for Corrective Action Unit (CAU) 99: Rainier Mesa/Shoshone Mountain. The revised HFM is described as the “RM/SM HFM-Prime” and serves as the base HFM. The modeling efforts and the revisions described in this report have been performed as part of the Underground Test Area (UGTA) Activity that was initiated by the U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Field Office (NNSA/NFO) to assess and evaluate the effects of the underground nuclear tests on groundwater at the Nevada National Security Site (NNSS) and vicinity. This document builds on the content of the internal Hydrostratigraphic Framework Model of the Rainier Mesa Area Phase I' - Base Model: Model Development Process & Data Package Description (N-I, 2014a) and specific document review comments from the UGTA RM/SM CAU Preemptive Review members (Zavarin, 2015). This document provides, where necessary, the justifications and rationale for interpretations and revisions to the hydrostratigraphic framework of the RM/SM CAU. The fundamental objective of the effort described in this report was to revise the RM/SM HFM, particularly in the areas and vicinity of the sub-CAU models, in order to incorporate some of the higher-resolution hydrogeologic interpretations used to construct several of the sub-CAU scale flow and transport models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Kr/Xe SeparatioKr/Xe Separation over Metal Organic Framework Membranes

The central thrust of this project is to develop a novel family of continuous membranes, composed of porous crystalline membranes (mainly metal organic frameworks) which offer the possibility of demonstrating high separation performance for Kr/Xe gas mixtures. The specific objectives of the proposed work are: (1) The development of continuous and reproducible MOF membranes on porous tubular supports displaying high Kr permeabilities and high Kr/Xe separation selectivities.(2) Demonstrating the membrane performance long term stability.(3) Establish the basic structure/separation relationships of MOF membranes in Kr/Xe separations, and (4) Demonstrating that membrane synthesis could be amenable to large scale production. We have demonstrated that porous crystalline molecular sieve membranes including metal organic frameworks, zeolites, and alumino phosphates can effectively separate Kr/Xe gas mixtures ate industrially relevant compositions. Specifically, these three compositions correspond to a different family of microporous crystals, namely zeolites (SAPO-34), metal organic frameworks (ZIF-8) and alumino phosphates (AlPO-18). SAPO-34 membranes displayed the best overall separation performance, while AlPO-18 membranes displayed the highest Kr permeances. The key factors affecting the separation selectivity and permeance of these membranes were identified, and decoupled. The presence of rigid micropores with size lying between Kr and Xe atomic sizes, lower Xe/Kr uptakes (adsorption selectivity), and lower concentration of non-selective pores led to the highest observed Kr/Xe separation selectivities among these three microporous crystals, which corresponded to SAPO-34. The Kr permeances for these three microporous crystalline membrane compositions decreased exponentially with membrane thickness. The best membranes separated Kr/Xe gas mixtures with separation selectivities as high as 45 and Kr permeances ~ as high as 1.2 x 10 -7 mol/m 2 s Pa. In addition, SAPO-34 and ZIF-8 membranes were effective in separating Air/Xe mixtures. With separation selectivities as high as 30, and air permeances of 2.3 x 10 -7 mol/m 2 s Pa. Finally, we explore the synthesis in powder form of other potentially suitable porous crystals that if prepared in membrane form could be highly appealing candidates for Kr/Xe and Air/Xe separation. These crystals are porous organic cages which potentially can molecular sieve Kr and air from Xenon based on the unimodal pore sizes lying between the size of the permeant molecules.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Secure Policy-Based Configuration Framework (PBCONF)

In 2013, EPRI and a project team comprised of the University of Illinois at Urbana-Champaign, Ameren, and Schweitzer Engineering Laboratories began a multi-year effort under an award from the U.S. Department of Energy Office of Electricity Delivery and Energy Reliability Cyber Security or Energy Delivery Systems (CEDS) to develop a framework for secure remote configuration of modern and legacy devices. A goal of this Secure Policy-Based Configuration Framework (PBCONF) is to develop an extensible, open source, policy-based configuration framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Fluorinated Covalent Organic Frameworks: A Novel Pathway to Enhance Hydrogen Sorption and Control Isosteric Heats of Adsorption; HyMARC Seed Project Final Report

Organic framework materials, as a unique sub-class of carbon-based sorbents, have gained increasing attention for promising attributes toward gas storage. Calculations of the hydrogen capacity of optimized frameworks show potential to achieve greater than 60 g/L storage of hydrogen, placing metal-organic frameworks (MOFs) and COFs near the top of the class of porous materials. However, at the ensemble level, poor stacking creates a quasi-amorphous material with low structural integrity and low effective surface area. The chemical versatility of COFs allows for additional methods for producing long-range order that specifically target the inter-layer interactions in COFs but that leave key pore-accessible linker sites open. These modifications (either during synthesis or post-synthetic) enable a host of strategies to both improve crystalline order for more stable and higher surface, as well as add metals with open coordination for enhanced H 2 binding enthalpy.

08 HYDROGEN↗

DOE OSTI2021

A Comprehensive Framework for Valuation of Ecosystem Services in the Context of Hydropower

While models to value ecosystem services exist, they suffer from a lack of “portability” in the sense that a single modelling framework developed for one site cannot be imported and applied to another. Additionally, benefit estimations are often fragmented, incomplete, incomparable, and in heterogenous metrics, thus preventing aggregation to arrive at one comprehensive value. In the context of hydropower, the methods, as well as the metrics used to value the associated ecosystem services, vary between stakeholders (e.g., competing water users, agencies, etc.), detracting from the ability to assess the total value of a hydropower project, water management schemes, or comparing value between competing water users. Further, current methods to value water neglect non-market ecosystem services’ values by failing to account for externalities, resulting in misallocation of costs (e.g., obligatory stakeholder payments for water use) and misinterpretation of hydropower benefits. The benefit-cost ratios in hydropower development are often incomplete because non-market benefits are excluded (e.g., benefits, such as fish habitat resiliency and agricultural water reliability, derived from hydropower development). An approach to enable consistent, standardized hydropower benefit-cost analyses does not currently exist. This paper conceptualizes a methodology to standardize ecosystem services valuation in the context of hydropower projects through the integration of the U.S. Environmental Protection Agency’s existing Final Ecosystem Goods and Services Classification System framework and economic valuation techniques, and demonstrates the applicability of this methodology through a limited proof-of-concept application (the New Waddell Plant, a pumped hydroelectric energy storage facility in Phoenix, AZ). The beauty of our proposed framework lies in its ability to be imported and applied to any other pumped storage facility after accounting for site-specific features.

13 HYDRO ENERGY↗

DOE OSTI2025

Requirements Framework for Cyber-Informed Engineering

The existing requirements frameworks or models cater to the existing practices. However, they fall short in directly using them for Cyber informed engineering. Therefore, this paper develops and presents a comprehensive framework that can be used for Cyber informed Engineering during the requirements phase. We describe the existing requirements process and models, then develop a requirements framework for cyber informed engineering.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

T&D LIBRA: Simulation Framework for Transmission and Distribution Load and IBR Assessment

This paper introduces T&D LIBRA, a HELICS-based dynamic co-simulation framework designed for transmission and distribution (T&D) load and inverter-based resource assessment. This framework is designed to model interactions between single-phase induction motors (i.e., Motor-D), distributed energy resources (DERs) and the transmission network, emphasizing system stability during fault conditions. The primary objective of this research is to study the fault-induced delayed voltage recovery (FIDVR) behavior of the T&D networks using the co-simulation framework and to compare the results with conventional PSS/E only simulations. Simulations are validated using T&D co-simulations with a single distribution node and the IEEE 123-bus distribution test case. The co-simulation results demonstrate the value of using T&D co-simulations to capture motor stalling, DER tripping and other sources of voltage diversity on distribution networks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Viable Economic Frameworks and Regulatory Barriers for Community Microgrids

Community microgrids – microgrids with more than one piece of customer- and utility-owned distribution equipment contained in the isolation boundary – are an option for providing resilience to meet targeted community and utility needs. Because multiple investors, including customers, are involved there is a lack of clarity around viable ownership models, roles and responsibilities, and compensation mechanisms. Together, these aspects describe an economic framework. To be viable, an economic framework not only needs to provide the possibility of all parties agreeing to the microgrid but also needs to meet regulatory guidelines. This report contains learnings from present-day community microgrid tariffs and programs, regulatory filings, and experiences shared within an interest group to highlight regulatory barriers to community microgrids and identify several viable economic frameworks for community microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Southeast Regional CO 2 Utilization and Storage Acceleration Partnership (SECARB-USA): Needs Assessment Framework for Storage Complexes Contributed to EDX (Work Product 2.1.c)

On September 30, 2021, a Needs Assessment Framework for Storage Complexes was completed for the SECARB-USA region by the Southern States Energy Board (SSEB) and The University of Texas at Austin Bureau of Economic Geology (UT-BEG). The Needs Assessment Framework for Storage Complexes documented a region-wide assessment to identify data needed to advance storage projects at sites of relevance to industrial, academic, and government stakeholders. The region-wide assessment addresses the needs of CO2 source, storage, and utilization stakeholders, finance and insurance institutions, state and local government agencies, local stakeholders at prospective storage complexes, environmental non-governmental organizations (NGOs), and others as identified by the Partners. This assessment was tested against various potential storage sites and modified to include site-specific issues, such as surface or pore space rights. The framework was provided to stakeholders for review and then used in other tasks, such as the ML initiative (Subtask 3.4) and storage complex readiness evaluation (Subtask 4.2). In accordance with the SOPO, this assessment satisfied completion of Work Product 2.1.b. The OSTI ID is 3015803, and the DOI link is https://doi.org/10.2172/3015803. On February 28, 2022, SSEB uploaded Work Product 2.1.b to NETL’s Energy Data eXchange (EDX). As such, Work Product 2.1.c is completed as documented below.

42 ENGINEERING↗