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At least 757 records · Page 42

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DOE OSTI2020

Water-Soluble Flexible Organic Frameworks That Include and Deliver Proteins

Four water-soluble hydrazone-based three-dimensional (3D) flexible organic frameworks FOF-1-4 have been synthesized from a semirigid tetracationic tetraaldehyde and four flexible dihydrazides. 1 H NMR spectroscopy indicated the quantitative formation of FOF-1-4 in D 2 O, while dynamic light scattering experiments revealed that, depending on the concentration, these porous frameworks display hydrodynamic diameters ranging from 50 to 120 nm. The porosity of the frameworks is confirmed by ethanol vapor adsorption experiments of the solid samples as well as the high loading capacity for a 2.3 nm porphyrin guest in water. The new water-soluble frameworks exhibit low cytotoxicity and form inherent pores with diameters of 5.3 or 6.7 nm, allowing rapid inclusion of proteins such as bovine serum albumin and green and orange fluorescent proteins, and efficient delivery of the proteins into normal and cancer cells. Flow cytometric analysis reveals percentages of the delivered cells up to 99.8%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A series of cation-modified robust zirconium-based metal–organic frameworks for carbon dioxide capture

Metal–organic frameworks (MOFs) represent one of the most promising porous solids for possible use as sorbents to control and reduce the greenhouse gas emission. Studies have shown that open metal sites (OMS) interact strongly with carbon dioxide and thus, serve as efficient binding sites for CO 2 capture. However, many OMS-bearing MOFs are lack of framework stability and often have high regeneration temperature. To seek ways to solve the stability issue, we designed a series of isoreticular MOFs, Zr-tcpb-COOM (M = alkali/alkaline earth metal), by exchange of protons with metal ions on Zr-tcpb-COOH via post-synthetic modification (PSM). The pristine MOF (Zr-tcpb-COOH) has a very robust framework. The PSM process does not deteriorate the framework stability but creates metal binding sites that form strong bonds with carbon dioxide. The results show that at low CO 2 pressure, the uptake amount is enhanced considerably using Zr-tcpb-COOM and is in trend of increasing atomic number (Li + < Na + < K + < Ca 2+ ). High adsorption selectivity (CO 2 /N 2 IAST selectivity (15 : 85) = 539.5) is also achieved for CO 2 over N 2 at room temperature. This approach offers a feasible method to improve CO 2 capture capacity, especially at low concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Where to cool off: a geospatial framework for placement of cooling centers

Indoor cooling is essential to reduce heat stress and increase passive survivability during heatwaves. Although air conditioning (AC) is recommended for maintaining indoor thermal comfort, low- and medium-income households in the U.S. often do not own an AC and/or limit AC usage to reduce energy consumption and associated costs, thereby risking their health and safety. With the frequency and intensity of heatwaves increasing, cooling centers are considered an appropriate alternative to indoor cooling and a possible mitigation strategy to prevent adverse health impacts of heat exposure. However, these centers are limited in numbers and not always accessible. This requires (i) developing a geospatial framework using physical and social factors for optimal siting of cooling centers to meet future needs and (ii) ranking of existing and potential cooling centers (schools, libraries, religious institutions) based on their accessibility among vulnerable populations and proximity to healthcare facilities. We developed and deployed a geospatial framework based on the Multi-criteria Decision Analysis approach in five U.S. cities (Los Angeles (LA), Phoenix, Austin, Atlanta, Miami) to evaluate the effectiveness of the framework in ranking cooling centers based on accessibility and population coverage. The results revealed that (i) access to cooling centers varies across cities and 32.2–50.7% of centers are within walking distance of the most vulnerable populations, (ii) vulnerable populations exposed to Urban Heat Island (UHI) effects are more likely to experience energy burden, and (iii) about 21.2–49.4% of population with high energy burden have access to these centers. Considering that more cooling centers are needed to assist energy burdened households alleviate heat exposure impacts, the framework developed herein could be adapted to incorporate other factors (e.g. health impacts, policies) to assess site suitability of existing shelters, identify potential sites for new cooling centers, and geo-target communities where energy efficient emerging technologies could be deployed to reduce heat stress.

58 GEOSCIENCES↗

DOE OSTI2022

Toward a Fully Integrated Multiphysics Simulation Framework for Fusion Blanket Design

Fusion is an attractive clean-energy solution, thanks to its various advantages, such as reduced radioactivity, little high-level nuclear waste, ample fuel supplies, and increased safety. However, the harsh operating environment introduced by a complex fusion plasma system makes design and integration of fusion blankets incredibly challenging and time-consuming. This work focuses on developing a fully integrated multiphysics simulation framework based on an advanced open-source platform—the Multiphysics Object-Oriented Simulation Environment (MOOSE)—to alleviate the difficulties in fusion blanket design and integration. MOOSE is a massively parallel finite element/volume multiphysics simulation platform that has been widely adopted within the nuclear fission community. Even though fission and fusion are fundamentally different, they involve similar multiphysics phenomena. A fully integrated open-source multiphysics simulation framework tailored for the fusion blanket design will be implemented by leveraging the well-established multiphysics capabilities in MOOSE. Once successfully developed, this fully integrated framework will rapidly evaluate a blanket design concept and offer insights for subsequent iterations. As the first step, we will mainly aim to integrate neutronics analysis, system thermal hydraulics simulation, and full 3-D heat transfer calculations. The efficacy of the integrated framework will be verified using an innovative solid ceramic blanket design. While the project’s final goal is to enable a fully integrated multiphysics simulation platform for various fusion blanket concepts, here this work, as a preliminary step, will mainly focus on a solid ceramic breeder helium-cooled blanket.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

A Biomimetic Approach to New Adsorptive Hydrogen Storage Metal-Organic Frameworks

In the past decades, there has been an escalation of interest in the study of MOFs due to their fascinating structures and intriguing application potentials. Their exceptionally high surface areas, uniform yet tunable pore sizes, and well-defined adsorbate-MOF interaction sites make them suitable for hydrogen storage. Various strategies to increase the hydrogen capacity of MOFs, such as constructing pore sizes comparable to hydrogen molecules, increasing surface area and pore volume, utilizing catenation, and introducing coordinatively unsaturated metal centers (UMCs) have been widely explored to increase the hydrogen uptake of the MOFs. MOFs with hydrogen uptake approaching the DOE gravimetric storage goal under reasonable pressure but cryo- temperature (typically 77 K) were achieved. However, the weak interaction between hydrogen molecules and MOFs has been the major hurdle limiting the hydrogen uptake of MOFs at ambient temperature. Along the road, we have realized both high surface area and strong interaction between framework and hydrogen are equally essential for porous materials to be practically applicable in Hydrogen storage. Increasing the isosteric heats of adsorption for hydrogen through the introduction of active centers into the framework could have great potential on rendering the framework with strong interaction toward hydrogen. Approaches on increasing the surface areas and improving hydrogen affinity by optimizing size and structure of the pores and the alignment of active centers around the pores in frameworks have been pursued, for example: (a) the introduction of coordinatively UMC (represents a metal center missing multiple ligands) with potential capability of multiple dihydrogen-binding (Kubas type, non-dissociative) per UMC, (b) the design and synthesis of proton-rich MOFs in which a + H3 binds dihydrogen just like a metal ion does, and (c) the preparation of MOFs and PPNs with well aligned internal electric fields. We believe the accomplishments of this DOE supported research will greatly benefit the future pursuit of hydrogen storage materials. The ultimate goal to increase the gravimetric and volumetric hydrogen storage capacity to meet DOE targets for Light-Duty Vehicles is achievable.

08 HYDROGEN↗

DOE OSTI2018

SEE Action Guide for States: Evaluation, Measurement, and Verification Frameworks$-$Guidance for Energy Efficiency Portfolios Funded by Utility Customers

This guide describes frameworks for evaluation, measurement, and verification (EM&V) of utility customer–funded energy efficiency programs. The authors reviewed multiple frameworks across the United States and gathered input from experts to prepare this guide. This guide provides the reader with both the contents of an EM&V framework, along with the processes used to develop and update these frameworks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

Guide to the Distributed Energy Resources Cybersecurity Framework

In May 2018, the U.S. Department of Energy (DOE) released its Cybersecurity Strategy document, a multiyear plan specifically regarding cybersecurity in the energy sector. The framework outlined in this report aligns with strategies identified in the DOE Cybersecurity Strategy document to deliver cybersecurity solutions and continually improve cybersecurity posture. Researchers from federal facilities and industry can now make use of this framework, the Distributed Energy Resources Cybersecurity Framework (DERCF), through a web-based application. This report provides an overview of the DERCF and serves as a guide to applying this framework to DERs. It also provides guidance on a method to conduct a cybersecurity assessment, using the controls presented in Appendix A.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

The multi-criteria decision analysis (MCDA) framework provides a systematic evaluation of the diverse preferences and performance metrics associated with alternative solutions. This approach is advantageous over a single-criterion methodology, which are only valid under conditions that assume ceteris paribus or an "apples-to-apples" comparison. However, selecting suitable technologies for integrated energy systems (IES) can be likened to an "apples-to-oranges" comparison, given the heterogeneous factors at stake. These factors include economics and performance parameters, geological compatibility, and environmental impacts. Consequently, past research has often employed a mixture of qualitative and quantitative criteria tailored to the specific interests of each study. While the method proves effective in handling the intricate interplay of criteria, the resulting rankings and scores can vary from study to study. This inconsistency is introduced from the use of subjectively defined thresholds and weights. As a result, decision-makers frequently find it challenging to establish clear connections between specific criteria and the resulting scores, as the transformation of criteria into ordinal scores results in a substantial loss of information. To address this challenge, we introduce a data-informed IES evaluation framework that offers comprehensive, interpretable, and traceable evaluations backed by quantifiable rationale. First, we identified key IES evaluation criteria from a decade of literature, focusing on relevant IES applications in power, process heat, and hydrogen production. We leveraged state-of-the-art cost estimates from the Idaho National Laboratory (INL) and technical data from 78 reactor designs from the International Atomic Energy Agency (IAEA) and the Organization for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA). Lastly, we established thresholds by analyzing the mean, variance, root mean square, and slope of values across alternatives, categorizing the preferences of decision-makers into distinct utility functions, such as linear, saturating, exponential, and stepwise. Our approach yielded two main outcomes: (1) it provided consistent assessments across different stakeholder groups and (2) it visualized uncertainties in the decision-making context via comprehensive sensitivity analysis. To demonstrate the impact of our framework, we conducted case studies on 6 reactor designs (AP1000, NuScale, BWRX-300, Xe-100, eVinci, iMSR) for the three applications. Our data-driven framework proved to be highly effective in addressing heterogenous uncertainties faced by varied decision-makers? preferences and IES applications, as well as cost and technical estimates of advanced reactors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2017

Evaluating Transactive Controls of Integrated Transmission and Distribution Systems using the Framework for Network Co-Simulation

With an ever-evolving power grid, concerns regarding how to maintain system stability, efficiency, and reliability remain constant because of increasing uncertainties and decreasing rotating inertia. To alleviate some of these concerns, demand response represents a viable solution and is virtually an untapped resource in the current power grid. This work describes a hierarchical control framework that allows coordination between distributed energy resources and demand response. This control framework is composed of two control layers: a coordination layer that ensures aggregations of resources are coordinated to achieve system objectives and a device layer that controls individual resources to assure the predetermined power profile is tracked in real time. Large-scale simulations are executed to study the hierarchical control, requiring advancements in simulation capabilities. Technical advancements necessary to investigate and answer control interaction questions, including the Framework for Network Co-Simulation platform and Arion modeling capability, are detailed. Insights into the interdependencies of controls across a complex system and how they must be tuned, as well as validation of the effectiveness of the proposed control framework, are yielded using a large-scale integrated transmission system model coupled with multiple distribution systems.

demand response↗

DOE OSTI2017

Development of a Dynamic Lidar Uncertainty Framework

As wind turbine sizes increase and wind energy expands to more complex and remote sites, remote-sensing devices such as lidars are expected to play a key role in wind resource assessment and power performance testing. The switch to remote-sensing devices represents a paradigm shift in the way the wind industry typically obtains and interprets measurement data for wind energy. For example, the measurement techniques and sources of uncertainty for a remote-sensing device are vastly different from those associated with a cup anemometer on a meteorological tower. Current IEC standards for quantifying remote sensing device uncertainty for power performance testing consider uncertainty due to mounting, calibration, and classification of the remote sensing device, among other parameters. Values of the uncertainty are typically given as a function of the mean wind speed measured by a reference device and are generally fixed, leading to climatic uncertainty values that apply to the entire measurement campaign. However, real-world experience and a consideration of the fundamentals of the measurement process have shown that lidar performance is highly dependent on atmospheric conditions, such as wind shear, turbulence, and aerosol content. At present, these conditions are not directly incorporated into the estimated uncertainty of a lidar device. In this presentation, we describe the development of a new dynamic lidar uncertainty framework that adapts to current flow conditions and more accurately represents the actual uncertainty inherent in lidar measurements under different conditions. In this new framework, sources of uncertainty are identified for estimation of the line-of-sight wind speed and reconstruction of the three-dimensional wind field. These sources are then related to physical processes caused by the atmosphere and lidar operating conditions. The framework is applied to lidar data from a field measurement site to assess the ability of the framework to predict errors in lidar-measured wind speed. The results show how uncertainty varies over time and can be used to help select data with different levels of uncertainty for different applications, for example, low uncertainty data for power performance testing versus all data for plant performance monitoring.

17 WIND ENERGY↗

DOE OSTI2024

Building a Clean Energy Workforce: An Evaluation Framework for State Energy Office Workforce Programs

This fact sheet is a summary of the workforce evaluation framework that was first proposed in the white paper, An Evaluation Framework for State Energy Offices' Energy Efficiency and Clean Energy Workforce Program. This evaluation framework was developed to guide State Energy Offices (SEOs) in assessing and enhancing the workforce development programs the manage, fund, or partner on. By following this step-by-step framework, SEOs can evaluate program components, identify areas for improvement, and optimize program outcomes for greater impact.

clean energy↗

DOE OSTI2024

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

Large Ensemble Analytic Framework for Consequence-Driven Discovery of Climate Change Scenarios

An analytic scenario generation framework is developed based on the idea that the same climate outcome can result from very different socioeconomic and policy drivers. The framework builds on the Scenario Matrix Framework’s abstraction of “challenges to mitigation” and “challenges to adaptation” to facilitate the flexible discovery of diverse and consequential scenarios. We combine visual and statistical techniques for interrogating a large factorial data set of 33,750 scenarios generated using the Global Change Assessment Model. We demonstrate how the analytic framework can aid in identifying which scenario assumptions are most tied to user-specified measures for policy relevant outcomes of interest, specifically for our example high or low mitigation costs. We show that the current approach for selecting reference scenarios can miss policy relevant scenario narratives that often emerge as hybrids of optimistic and pessimistic scenario assumptions. We also show that the same scenario assumption can be associated with both high and low mitigation costs depending on the climate outcome of interest and the mitigation policy context. In the illustrative example, we show how agricultural productivity, population growth, and economic growth are most predictive of the level of mitigation costs. Formulating policy relevant scenarios of deeply and broadly uncertain futures benefits from large ensemble-based exploration of quantitative measures of consequences. To this end, we have contributed a large database of climate change futures that can support “bottom-up” scenario generation techniques that capture a broader array of consequences than those that emerge from limited sampling of a few reference scenarios.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

A Porphyrin Spin Qubit and Its 2D Framework Nanosheets

Abstract Molecular spin qubits have been shown to reach sufficiently long quantum coherence times to envision their use as hardware in quantum processors. These will however require their implementation in hybrid solid‐state devices for which the controlled localization and homogeneous orientation of the molecular qubits will be necessary. An alternative to isolated molecules that can ensure these key aspects is 2D framework in which the qubit would act as node. In this work, it is demonstrated that the isolated metalloporphyrin [Cu(H 4 TCPP)] molecule is a potential spin qubit, and maintains similar quantum coherence as node in a 2D [{CuTCPP}Zn 2 (H 2 O) 2 ] metal–organic framework. Mono‐ and multilayer deposits of nanosheets of a similar 2D framework are then successfully formed following a modular method based on Langmuir–Schaefer conditions. The orientation of the {CuTCPP} qubit nodes in these nanosheets is homogeneous parallel to the substrate. These nanosheets are also formed with a control over the qubit concentration, i.e., by dilution with the unmetallated porphyrin. Eventually, 2D nanosheets are formed in situ directly on a substrate, through a simple protocol devised to reproduce the Langmuir–Schaefer conditions locally. Altogether these studies show that 2D spin qubit frameworks are ideal components to develop a hybrid quantum computing architecture.

Urtizberea, Ainhoa↗

DOE OSTI2018

The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry

Recent work that establishes a picture of the driving forces that govern material transformations and degradation in electrochemical environments to enable the ab initio design of electrochemical materials is highlighted. Select prototype systems are used to describe how the interplay between materials properties such as crystal field splitting, band edge energies, surface termination, material length scale, dielectric constant, and isoelectric point, and electrolyte properties such as pH and ion type, impacts electrochemical behavior - i.e., redox potentials, reaction enthalpies, reactivity, and decoupled ionic/electronic processes. Ab initio modeling of charged defects and intercalants within the grand canonical unified electrochemical band-diagram (UEB) framework is shown to enable the quantitative prediction of electrochemical materials behavior. UEB combines electrochemical theory, charged defect theory, and band diagram descriptions and can be used both for materials discovery and development. First, a pedagogical description of the UEB framework is presented, and then the application of this framework to reveal mechanisms for high rate electronic charge storage in cation incorporated α.-MnO 2 and λ-MnO 2 , high desalination efficiency of thin-film NaMn 4 O 8 , and the flat charge/discharge profile of FePO 4 is reviewed. Finally, new prospects for the application of the UEB framework to electrolyte design, interfacial engineering, and catalysis are suggested.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Dynamic Field Modulation of the Octahedral Framework in Metal Oxide Heterostructures

Control over the oxygen octahedral framework is widely recognized as key to the design of functional properties in perovskite oxide heterostructures. Although the oxygen octahedral framework can be manipulated during synthesis, the as-grown oxygen octahedra generally remain fixed, preventing the development of adaptive behavior in electronic and ionotronic systems. Here, it is demonstrated that the oxygen octahedral framework can be dynamically and reversibly manipulated by an electric field through the coupling with oxygen vacancies. Studying model WO 3 heterostructures during ionic liquid gating with a combination of in situ X-ray scattering and spectroscopy, it is shown that large changes in electronic properties can arise due to the increased flexibility of the octahedral network at high vacancy concentrations. Furthermore, the results describe a generic framework for the construction of dynamic systems and devices with an array of field-tunable properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Conductive Metallophthalocyanine Framework Films with High Carrier Mobility as Efficient Chemiresistors

Abstract The poor electrical conductivity of two‐dimensional (2D) crystalline frameworks greatly limits their utilization in optoelectronics and sensor technology. Herein, we describe a conductive metallophthalocyanine‐based NiPc‐CoTAA framework with cobalt(II) tetraaza[14]annulene linkages. The high conjugation across the whole network combined with densely stacked metallophthalocyanine units endows this material with high electrical conductivity, which can be greatly enhanced by doping with iodine. The NiPc‐CoTAA framework was also fabricated as thin films with different thicknesses from 100 to 1000 nm by the steam‐assisted conversion method. These films enabled the detection of low‐concentration gases and exhibited remarkable sensitivity and stability. This study indicates the enormous potential of metallophthalocyanine‐based conductive frameworks in advanced stand‐off chemical sensors and provides a general strategy through tailor‐make molecular design to develop sensitive and stable chemical sensors for the detection of low‐concentration gases.

Yue, Yan↗

DOE OSTI2022

Carbon Dioxide Capture at Nucleophilic Hydroxide Sites in Oxidation‐Resistant Cyclodextrin‐Based Metal–Organic Frameworks**

Abstract Carbon capture and sequestration (CCS) from industrial point sources and direct air capture are necessary to combat global climate change. A particular challenge faced by amine‐based sorbents—the current leading technology—is poor stability towards O 2 . Here, we demonstrate that CO 2 chemisorption in γ‐cylodextrin‐based metal–organic frameworks (CD‐MOFs) occurs via HCO 3 − formation at nucleophilic OH − sites within the framework pores, rather than via previously proposed pathways. The new framework KHCO 3 CD‐MOF possesses rapid and high‐capacity CO 2 uptake, good thermal, oxidative, and cycling stabilities, and selective CO 2 capture under mixed gas conditions. Because of its low cost and performance under realistic conditions, KHCO 3 CD‐MOF is a promising new platform for CCS. More broadly, our work demonstrates that the encapsulation of reactive OH − sites within a porous framework represents a potentially general strategy for the design of oxidation‐resistant adsorbents for CO 2 capture.

Zick, Mary E.↗