Results for “Frameworks” — Page 97

DOE OSTI2021

Fluorescent Detection of Carbon Disulfide by a Highly Emissive and Robust Isoreticular Series of Zr-Based Luminescent Metal Organic Frameworks (LMOFs)

Carbon disulfide (CS 2 ) is a highly volatile neurotoxic species. It is known to cause atherosclerosis and coronary artery disease and contributes significantly to sulfur-based pollutants. Therefore, effective detection and capture of carbon disulfide represents an important aspect of research efforts for the protection of human and environmental health. In this study, we report the synthesis and characterization of two strongly luminescent and robust isoreticular metal organic frameworks (MOFs) Zr 6 (µ 3- O) 4 (OH) 8 (tcbpe) 2 (H 2 O) 4 (here termed 1) and Zr 6 (µ 3- O) 4 (OH) 8 (tcbpe-f) 2 (H 2 O) 4 (here termed 2) and their use as fluorescent sensors for the detection of carbon disulfide. Both MOFs demonstrate a calorimetric bathochromic shift in the optical bandgap and strong luminescence quenching upon exposure to carbon disulfide. The interactions between carbon disulfide and the frameworks are analyzed by in-situ infrared spectroscopy and computational modelling by density functional theory. These results reveal that both the Zr metal node and organic ligand act as the preferential binding sites and interact strongly with carbon disulfide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Dioxin-Linked Covalent Organic Framework-Supported Palladium Complex for Rapid Room-Temperature Suzuki–Miyaura Coupling Reaction

Covalent organic framework (COF)-supported palladium catalysts have garnered enormous attention for cross-coupling reactions. However, the limited linkage types in COF hosts and their suboptimal catalytic performance have hindered their widespread implementation. Herein, we present the first study immobilizing palladium acetate onto a dioxin-linked COF (Pd/COF-318) through a facile solution impregnation approach. By virtue of its permanent porosity, accessible Pd sites arranged in periodic skeletons, and framework robustness, the resultant Pd/COF-318 exhibits exceptionally high activity and broad substrate scope for the Suzuki–Miyaura coupling reaction between aryl bromides and arylboronic acids at room temperature within an hour, rendering it among the most effective Pd/COF catalysts for Suzuki–Miyaura coupling reactions to date. Moreover, Pd/COF-318 demonstrates excellent recyclability, retaining high activity over five cycles without significant deactivation. The leaching test confirms the heterogeneity of the catalyst. This work uncovers the vast potential of dioxin-linked COFs as catalyst supports for highly active, selective, and durable organometallic catalysis.

36 MATERIALS SCIENCE↗

DOE OSTI2026

A Unified Beam-Dynamics and Hardware Design Framework for Hybrid Nonlinear-Kicker Injection in NSLS-II

Nonlinear kickers (NLKs) enable off-axis injection in ultralow-emittance storage rings by providing a strong kick to the injected beam while remaining nearly transparent to the stored beam. In hybrid schemes, a conventional four-kicker bump defines the injected trajectory, and the NLK reduces the first-turn action under constrained beam offset and optics conditions. Effective operation additionally requires stable and reproducible first-turn injection trajectories. We develop a compact action–angle framework that expresses NLK dynamics in terms of Courant–Snyder invariants and yields an analytical bound on achievable action reduction. This formulation provides direct design rules for NLK placement, phase advance, injected-beam offset, and kicker field profile. Within this framework, we identify the 8-wire NLK as a practical baseline and extend its design by relaxing the square-geometry constraint, enabling inward shifting of the off-axis field peak while preserving on-axis field and gradient cancellation. Application to the NSLS-II lattice shows how aperture, pulsed-power, and mechanical constraints combine to determine a coupled design solution. Multi-turn tracking confirms that candidate NLK locations maintain sufficient stay-clear (aperture-clearance) margin, while the optimized wire geometry reduces the required current and Lorentz force load. The results establish a unified approach for NLK-assisted injection design and provide a practical pathway for upgrades in diffraction-limited storage rings.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

The accurate determination of structural parameters is necessary to understand the electronic and magnetic properties of metal–organic frameworks (MOFs) and is a first step toward accurate calculations of electronic structure and function for separations and catalysis. Theoretical structural determination of metal-organic frameworks is particularly challenging because they involve ionic, covalent, and noncovalent interactions, which must be treated in a balanced fashion. Here, we apply a diverse group of local exchange-correlation functionals (PBE, PBEsol, PBE-D2, PBE-D3, vdW-DF2, SOGGA, MN15-L, revM06-L, SCAN, and revTPSS) to a broad test set of MOFs to seek the most accurate functionals to study various structural aspects of porous solids, in particular to study lattice constants, unit cell volume, two types of pore size characteristics, bond lengths, bond angles, and torsional angles). The recently developed meta functionals revM06-L and SCAN, without adding any molecular mechanics terms, are able to predict more accurate structures than previously recommended functionals, both those without molecular mechanics terms (PBE, PBEsol, vdW-DF2, and revTPSS) and those with them (PBE-D2 and PBE-D3). To provide a broader test, these two functionals are also tested for lattice constants and band gaps of unary, binary, and ternary semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

On the Nature of Extra-Framework Aluminum Species and Improved Catalytic Properties in Steamed Zeolites

Steamed zeolites exhibit improved catalytic properties for hydrocarbon activation (alkane cracking and dehydrogenation). The nature of this practically important phenomenon has remained a mystery for the last six decades and was suggested to be related to the increased strength of zeolitic Bronsted acid sites after dealumination. We now utilize state-of-the-art infrared spectroscopy measurements and prove that during steaming, aluminum oxide clusters evolve (due to hydrolysis of Al out of framework positions with the following clustering) in the zeolitic micropores with properties very similar to (nano) facets of hydroxylated transition alumina surfaces. The Bronsted acidity of the zeolite does not increase and the total number of Bronsted acid sites decreases during steaming. O 5 Al(VI)-OH surface sites of alumina clusters dehydroxylate at elevated temperatures to form penta-coordinate Al 1 O 5 sites that are capable of initiating alkane cracking by breaking the first C-H bond very effectively with much lower barriers (at lower temperatures) than for protolytic C-H bond activation, with the following reaction steps catalyzed by nearby zeolitic Bronsted acid sites. This explains the underlying mechanism behind the improved alkane cracking and alkane dehydrogenation activity of steamed zeolites: heterolytic C-H bond breaking occurs on Al-O sites of aluminum oxide clusters confined in zeolitic pores. Our findings explain the origin of enhanced activity of steamed zeolites at the molecular level and provide the missing understanding of the nature of extra-framework Al species formed in steamed/dealuminated zeolites.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRSDate not supplied

The OSSE Framework at the NASA Global Modeling and Assimilation Office (GMAO)

The Global Modeling and Assimilation Office (GMAO) has been developing an Observing System Simulation Experiment (OSSE) framework. The OSSE system is currently based on the Nature Run (NR) developed by GMAO called G5NR. The G5NR is currently being tested for use in the GMAO OSSE framework. Synthetic observations have been generated based on the G5NR fields, including conventional observations, GPS, and satellite radiances. These synthetic observations are ingested using the Gridpoint Statistical Interpolation data assimilation system, with forecasts performed by the GEOS-5 model at 55 km/72L.

OSSE Framework↗

NASA NTRS2023

Framework for Extensible, Asynchronous Task Scheduling (FEATS) in Fortran

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP, explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI), or compiler-specific language extensions such as those provided by CUDA. By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models. Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data-parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. The paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task-scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

Modern Fortran↗

NASA NTRSDate not supplied

A Prognostics Framework for Battery Health Monitoring Integrated with Thermal Modeling

Urban Air Mobility (UAM) promises to revolutionize transportation in major cities, offering passenger travel, cargo delivery, and emergency medical services through a network of electric vertical takeoff and landing (eVTOL) aircraft. However, the limited range of current eVTOLs, due to the low specific energy of lithium-ion batteries along with a possibility of thermal runaway conditions poses significant safety concerns, leading to potentially compromising operational safety. To address this critical challenge, researchers are actively evaluating the impact of flight and environmental conditions on onboard lithium-ion battery health. This involves carefully assessing the performance of battery packs under laboratory and operational conditions for developing models to estimate future health using prognostics framework. This study examines the effectiveness of evaluating battery degradation leading to catastrophic failures under varying operational conditions in laboratory. These are captured using physics based models of underlying phenomenons and integrated into the prognostics framework. A fully charged battery undergoes controlled discharge cycles at varying C-rates based on the simulated power draw profile, with current and voltage, temperature data recorded throughout the experiment. The observed data provides valuable insights into how different operating conditions and mission profiles affect battery performance. This information is crucial for developing strategies to optimize battery systems, enhance range, and ultimately ensure the safe and reliable operation of UAM vehicles.

Thermal Modeling↗

NASA NTRS2023

Robustness of Gridded Precipitation Products for Vietnam Basins using the Comprehensive Assessment Framework of Rainfall

The use of satellite–based precipitation products (SPPs) have become increasingly prevalent as key inputs to provide regional rainfall for improving hydrological simulations in data–spare regions. This study introduces a new approach – Comprehensive Assessment Framework of Rainfall (CAFR) to evaluate six satellite–based precipitation products (SPPs) for eleven basins with different sizes across Vietnam (2007–2015). These SPPs include the Global Precipitation Mission (GPM) Integrated Multi-satellitE Retrievals for Global Precipitation Measurement Final run Version 6 (GPM IMERGF V6), Multi–Source Weighted–Ensemble Precipitation (MSWEP) V2.2, Soil Moisture to Rain (SM2RAIN) – Advanced SCATterometer (ASCAT) V1.5, Asian Precipitation–Highly–Resolved Observational Data Integration Towards Evaluation (APHRODITE) V1901, Climate Hazards group Infrared Precipitation with Stations (CHIRPS) V2.0, and Precipitation Estimation from Remotely Sensed Information using Artificial Neural Networks (PERSIANN) – Climate Data Record (CDR) V1.0. With the proposed CAFR: (1) IMERGF is suggested to have the best performance overall, especially when simulating flood peaks; (2) SM2RAIN–ASCAT demonstrates the best skills in metrics related to the dry season; (3) For streamflow simulations, SPPs' performance is sensitive to basin size, with larger basins showing better performance skills. In this study, we demonstrate the capability of our proposed framework to better understand SPP applications in hydrological modeling.

Comprehensive Assessment Framework of Rainfall (CA↗

NASA NTRS2024

A Distributed Simulation Framework Applied to Artemis Analysis, Studies, Integration, and Test

The National Aeronautics and Space Administration (NASA) established the Artemis Program, a series of missions to return humans to the Moon and explore further than before. To execute the Artemis missions, NASA is collaborating with commercial and international partners to create the necessary infrastructure and logistics plan that will establish a long term presence on the Moon ahead of exploring Mars. NASA and its partners are developing a collection of space and surface systems to support crewed missions to the lunar surface that will provide the mobility, habitation, logistics, and exploration support necessary for Artemis mission successes which includes robust scientific investigations. This paper details the design, capabilities, and uses of the Artemis Distributed Simulation (ADS) being developed by the NASA Exploration Systems Simulations (NExSyS) Team to support Artemis architecture studies. ADS utilizes international interoperability standards to connect a collection of independent vehicle and service simulations; these include but are not limited to elements such as rovers, landers, and habitation elements along with services like communications, environment, visualization, and data logging. ADS’s distributed nature allows for the complex aggregation of constituent Artemis elements; this includes efficient scenario modification with the addition or removal of individual simulations representing Artemis elements or services. This capability provides support for the rapid performance of various Artemis mission trade studies exploring alternate configurations. Currently, ADS uses NASA developed simulations for development and testing; however, through the use of international simulation interoperability standards, ADS provides an integration framework to incorporate dissimilar authoritative vendor simulations as Artemis systems mature and vendor simulations become available. Vendor simulations will be able to join ADS and interact with other Artemis elements and vehicles while limiting the exposure of proprietary data. This paper describes the expansion of an existing distributed simulation infrastructure to accommodate a collaborative and dynamic framework for the Artemis Program. This work includes updated federation designs, integration into existing NASA facilities, advancements in visualizations, and advancements in human driven inputs. This paper will also outline recently completed and ongoing support and collaboration with NASA studies and testing, namely results from energetics and Human-In-The-Loop (HITL) studies. The paper concludes with a plan for future developments and facility integration to enable enhanced studies in preparation for a return of humans to the lunar surface.

Artemis↗

NASA NTRSDate not supplied

A Prognostics Framework for Battery Health Monitoring Integrated with Thermal Modeling

Urban Air Mobility (UAM) promises to revolutionize transportation in major cities, offering passenger travel, cargo delivery, and emergency medical services through a network of electric vertical takeoff and landing (eVTOL) aircraft. However, the limited range of current eVTOLs, due to the low specific energy of lithium-ion batteries along with a possibility of thermal runaway conditions poses significant safety concerns, leading to potentially compromising operational safety. To address this critical challenge, researchers are actively evaluating the impact of flight and environmental conditions on onboard lithium-ion battery health. This involves carefully assessing the performance of battery packs under laboratory and operational conditions for developing models to estimate future health using prognostics framework. This study examines the effectiveness of evaluating battery degradation leading to catastrophic failures under varying operational conditions in laboratory. These are captured using physics based models of underlying phenomenons and integrated into the prognostics framework. A fully charged battery undergoes controlled discharge cycles at varying C-rates based on the simulated power draw profile, with current and voltage, temperature data recorded throughout the experiment. The observed data provides valuable insights into how different operating conditions and mission profiles affect battery performance. This information is crucial for developing strategies to optimize battery systems, enhance range, and ultimately ensure the safe and reliable operation of UAM vehicles.

Thermal Modeling↗

NASA NTRSDate not supplied

A Prognostics Framework for Battery Health Monitoring Integrated with Thermal Modeling

Urban Air Mobility (UAM) promises to revolutionize transportation in major cities, offering passenger travel, cargo delivery, and emergency medical services through a network of electric vertical takeoff and landing (eVTOL) aircraft. However, the limited range of current eVTOLs, due to the low specific energy of lithium-ion batteries along with a possibility of thermal runaway conditions poses significant safety concerns, leading to potentially compromising operational safety. To address this critical challenge, researchers are actively evaluating the impact of flight and environmental conditions on onboard lithium-ion battery health. This involves carefully assessing the performance of battery packs under laboratory and operational conditions for developing models to estimate future health using prognostics framework. This study examines the effectiveness of evaluating battery degradation leading to catastrophic failures under varying operational conditions in laboratory. These are captured using physics based models of underlying phenomenons and integrated into the prognostics framework. A fully charged battery undergoes controlled discharge cycles at varying C-rates based on the simulated power draw profile, with current and voltage, temperature data recorded throughout the experiment. The observed data provides valuable insights into how different operating conditions and mission profiles affect battery performance. This information is crucial for developing strategies to optimize battery systems, enhance range, and ultimately ensure the safe and reliable operation of UAM vehicles.

Thermal Modeling↗

DOE OSTI2017

Quality Assurance Framework for Mini-Grids

To address the root challenges of providing quality power to remote consumers through financially viable mini-grids, the Global Lighting and Energy Access Partnership (Global LEAP) initiative of the Clean Energy Ministerial and the U.S. Department of Energy teamed with the National Renewable Energy Laboratory (NREL) and Power Africa to develop a Quality Assurance Framework (QAF) for isolated mini-grids. The framework addresses both alternating current (AC) and direct current (DC) mini-grids, and is applicable to renewable, fossil-fuel, and hybrid systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Metrics and Analytical Frameworks for Valuing Energy Efficiency and Distributed Energy Resources in the Built Environment: Preprint

This paper summarizes efforts to develop new—and enhance existing—analytical frameworks and metrics to quantify the value that grid-interactive efficient homes with solar (GEB-solar homes) can provide. Industry is working to characterize and understand these capabilities and benefits, but existing analytical frameworks for evaluating energy efficiency (EE) are often siloed from those that evaluate distributed energy resources (DERs). Five metrics were adapted from an extensive literature review and applied to case studies of a modeled home in Riverside, California: ramp up/down, cover factor demand/supply, and curtailable load. Eight different technology scenarios were analyzed using a more tightly connected suite of building-to-grid models (BEopt, REopt, ReEDS, and PLEXOS). Additionally, an initial version of the Cambium tool was developed, characterizing the marginal prices and emissions from NREL’s 2018 Standard Scenarios. These grid costs were extended to a time-varying proxy retail rate and applied as part of a new grid alignment metric. In the results, a more integrated combination of GEB-solar technologies led to a higher cover factor demand—the percentage of gross home load covered by on-site solar—however, a benchmark was required to determine what range of cover factor was “best” for given grid conditions. To that end, a grid alignment cost metric was applied to the case study scenarios. The average cost to serve the net load of the home decreased from a median of ~$0.24/kWh to ~$0.10/kWh when the most integrated technology scenario was optimized towards the grid pricing proxy versus the time-of-use (TOU) rate.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2023

Deployment Readiness Framework for Marine Energy

As electricity prices continue to rise and extreme weather events related to climate change become more frequent, many island and remote coastal communities are prioritizing their energy future. Isolated locations and coastal environments pose challenges for energy costs and grid resilience, but the ocean can be a key solution. Marine energy could provide these communities with clean, affordable, and reliable power. The U.S. Department of Energy's (DOE) National Renewable Energy Laboratory and Pacific Northwest National Laboratory are developing the Deployment Readiness Framework (DRF) to support remote, coastal, and island community-driven energy transitions. This framework can be used to better understand the readiness of communities for marine energy technology demonstration projects and their operation. The DRF builds on the Energy Transitions Initiative Partnership Project (ETIPP) supported in part by DOE's Water Power Technologies Office.

community readiness↗

DOE OSTI2025

Non-LWR Regulatory Framework Modernization

This report provides a summary of Fiscal Year 2025 activities performed in the Regulatory Framework Modernization work package through July 2025. This reflects the progress and status of Idaho National Laboratory?s activities concerning the development of an advanced reactor regulatory framework and its implementation in the United States. This report includes discussions of the progress that NRC has made on the ADVANCE Act requirements as well as the newly issued Presidential Executive Orders from May 2025. It provides a summary of the additional work packages added in July 2025 because of the executive orders. The report also provides recommendations for work to be performed in Fiscal Year 2026. This work was supported by the U.S. Department of Energy Office of Nuclear Energy Regulatory Development subprogram. These activities are managed by Idaho National Laboratory on behalf of the Department of Energy.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

An analysis of the operational GFS simplified Arakawa Schubert parameterization within a WRF framework: A Hurricane Sandy (2012) long‐term track forecast perspective

Abstract Hurricane Sandy (2012) is known as an incredibly destructive storm and one defined meteorologically by its large size, and its significant forecast track spreads among various operational models roughly 1 week before landfall. While the operational European Centre for Medium‐Range Weather Forecasts model accurately depicted a northeastern United States landfall, the Global Forecasting System (GFS) model consistently forecast a track toward the North Atlantic Ocean. Using a Weather Research and Forecasting (WRF) model framework, Bassill ( ) suggested that these differences were primarily a function of differences between the two models' cumulus parameterization (CP). This study also uses a WRF model framework to examine the simplified Arakawa Schubert CP used in the GFS model. It is found that increasing the deep convective entrainment coefficient produces more realistic forecast tracks for forecasts initialized roughly 1 week before landfall. This occurs through a reorientation of the precipitation (and associated latent heating) around Sandy during a critical time period in which it was interacting with a series of upper troughs to its west and northwest. Reorienting the latent heating reshapes the upper tropospheric steering pattern toward the one that is more negatively tilted and consistent with observations.

Bassill, Nick P.↗

DOE OSTI2017

Deterministic Integration of Biological and Soft Materials onto 3D Microscale Cellular Frameworks

Complex 3D organizations of materials represent ubiquitous structural motifs found in the most sophisticated forms of matter, the most notable of which are in life-sustaining hierarchical structures found in biology, but where simpler examples also exist as dense multilayered constructs in high-performance electronics. Each class of system evinces specific enabling forms of assembly to establish their functional organization at length scales not dissimilar to tissue-level constructs. Furthermore, this study describes materials and means of assembly that extend and join these disparate systems—schemes for the functional integration of soft and biological materials with synthetic 3D microscale, open frameworks that can leverage the most advanced forms of multilayer electronic technologies, including device-grade semiconductors such as monocrystalline silicon. Cellular migration behaviors, temporal dependencies of their growth, and contact guidance cues provided by the nonplanarity of these frameworks illustrate design criteria useful for their functional integration with living matter (e.g., NIH 3T3 fibroblast and primary rat dorsal root ganglion cell cultures).

36 MATERIALS SCIENCE↗