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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRS1971

Real time control of the observing program of an Orbiting Solar Observatory.

Discussion of some innovations in the ground control optimization of the modes of data acquisition once an instrument is in orbit, as illustrated by the Harvard experiment on OSO 6. A detailed description is given of the instrumentation on board OSO 6 which provided a capability of performing spatial scans of the solar disk and the ability to obtain the spectra of selected features on the solar disk. The method of receiving and displaying the data transmitted by the satellite in real time is described, as well as the procedure followed in developing preflight observing objectives and in evaluating completed observations. A typical process of data acquisition to obtain wavelength scans of selected features on the solar disk is illustrated, and a number of collaborative investigations involving simultaneous coordinated observations from the ground and from space are cited.

Reeves, E. M.↗

DOE OSTI2018

Regulation of Lignin Biosynthesis and Its Role in Growth-Defense Tradeoffs

Plant growth-defense tradeoffs are fundamental for optimizing plant performance and fitness in a changing biotic/abiotic environment. This process is thought to involve readjusting resource allocation to different pathways. It has been frequently observed that among secondary cell wall components, alteration in lignin biosynthesis results in changes in both growth and defense. How this process is regulated, leading to growth or defense, remains largely elusive. In this article, we review the canonical lignin biosynthesis pathway, the recently discovered tyrosine shortcut pathway, and the biosynthesis of unconventional C-lignin. We summarize the current model of the hierarchical transcriptional regulation of lignin biosynthesis. Moreover, the interface between recently identified transcription factors and the hierarchical model are also discussed. We propose the existence of a transcriptional co-regulation mechanism coordinating energy allowance among growth, defense and lignin biosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2000

Wind Tunnel Management and Resource Optimization: A Systems Modeling Approach

Time, money, and, personnel are becoming increasingly scarce resources within government agencies due to a reduction in funding and the desire to demonstrate responsible economic efficiency. The ability of an organization to plan and schedule resources effectively can provide the necessary leverage to improve productivity, provide continuous support to all projects, and insure flexibility in a rapidly changing environment. Without adequate internal controls the organization is forced to rely on external support, waste precious resources, and risk an inefficient response to change. Management systems must be developed and applied that strive to maximize the utility of existing resources in order to achieve the goal of "faster, cheaper, better". An area of concern within NASA Langley Research Center was the scheduling, planning, and resource management of the Wind Tunnel Enterprise operations. Nine wind tunnels make up the Enterprise. Prior to this research, these wind tunnel groups did not employ a rigorous or standardized management planning system. In addition, each wind tunnel unit operated from a position of autonomy, with little coordination of clients, resources, or project control. For operating and planning purposes, each wind tunnel operating unit must balance inputs from a variety of sources. Although each unit is managed by individual Facility Operations groups, other stakeholders influence wind tunnel operations. These groups include, for example, the various researchers and clients who use the facility, the Facility System Engineering Division (FSED) tasked with wind tunnel repair and upgrade, the Langley Research Center (LaRC) Fabrication (FAB) group which fabricates repair parts and provides test model upkeep, the NASA and LARC Strategic Plans, and unscheduled use of the facilities by important clients. Expanding these influences horizontally through nine wind tunnel operations and vertically along the NASA management structure greatly increases the complexity of developing a model that can be used for successfully implementing a standardized management planning tool. The objective of this study was to implement an Integrated Wind Tunnel Planning System to improve the operations within the aeronautics testing and research group, in particular Wind Tunnel Enterprise. The study included following steps: Conducted literature search and expert discussions (NASA and Old Dominion University faculty), Performed environmental scan of NASA Langley wind tunnel operations as foundation for problem definition. Established operation requirements and evaluation methodologies. Examined windtunnel operations to map out the common characteristics, critical components, and system structure. Reviewed and evaluated various project scheduling and management systems for implementation, Evaluated and implemented "Theory of Constraints (TOC)" project scheduling methodology at NASA Langley wind tunnel operations together with NASA staff.

Jacobs, Derya, A.↗

DOE OSTI2018

Deep red emitting Mg2La2SnO7:Mn4+ phosphor: Synthesis and luminescence properties

Highlights: • Novel Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} deep-red-emitting phosphor is synthesized in air. • Emission band peaking at ∼ 706 nm is observed in the range of 640–780 nm. • The thermal stability and luminous mechanism is explained. - Abstract: Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} phosphor is synthesized by the solid-state reaction method in air. Monitored at 706 nm, excitation spectrum of Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} phosphor including peaks at ∼ 300, 333, 395, and 516 nm can be observed in the range of 220–600 nm. With excitation at 333 nm, emission band of Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} phosphor is shown in the range of 640–780 nm owing to the {sup 2}E → {sup 4}A{sub 2} transitions of Mn{sup 4+} ion. The optimal Mn{sup 4+} ion concentration is ∼ 0.3 mol% in Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} phosphor. The lifetime decreases from 1.23 to 0.83 ms with the increase of Mn{sup 4+} concentration from 0.1 to 1.2 mol%. There is only one luminescence center (Mn{sup 4+}) in Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} phosphor, which is confirmed by the luminescence properties, decay curves, and time-resolved emission spectra. Mg{sub 2}La{sub 2}SnO{sub 7}:Mn{sup 4+} phosphor has good thermal stability. Luminous mechanism is explained by energy level diagram of Mn{sup 4+} ion and the thermal quenching phenomenon is analyzed by the configuration coordinate diagram of Mn{sup 4+} ion.

36 MATERIALS SCIENCE↗

NASA NTRS1997

RNS Applications for Interacting Sub- and Supersonic Flows

A solution based grid adaptation method that combines elements of the multigrid method for solution acceleration and the domain decomposition philosophy for grid optimization is described. Unlike other solution based adaptive gridding schemes, wherein the overhead of recomputing the grid and re-evaluating the solution on the adapted grid leads to higher computational costs compared to a non-adapted calculation, the present methodology reduces the computational time required to obtain the solution. The computational effort involved in the present calculation is significantly lower than a non-adapted calculation that utilizes the multigrid method purely as a convergence acceleration tool. In addition to convergence acceleration, the multigrid framework provides a mechanism of information transfer from regions wherein grid refinement is specified to unrefined coarse grid regions. The basis for domain decomposition in the current procedure is the variation in grid refinement requirements for each coordinate direction in different portions of the flow field. The method is demonstrated herein on an efficient set of governing equations termed the reduced Navier Stokes equations, applied in conjunction with a set of physical boundary conditions. The governing equations are discretized through a pressure based flux splitting procedure that is uniformly applicable from incompressible to supersonic Mach numbers.

Rubin, Stanley G.↗

NASA NTRS2019

Cognitive Communications for NASA Space Systems

The growing complexity of spacecraft constellations, communication relay offerings, and mission architectures drives the need for the development of autonomous communication systems. NASA has traditionally launched single spacecraft missions that are served by the Space Communication and Navigation (SCaN) program. Operations on SCaN networks are typically scheduled weeks in advance, and often each asset serves a single user spacecraft at a time. Recent movement towards swarm missions could make the current approach unsustainable. Additionally, the integration of commercial communication service providers will substantially increase the data transfer options available to new missions. NASA science missions have found benefit in launching swarms of spacecraft, allowing coordinated simultaneous observations from different perspectives. Inter-spacecraft communication (mesh networking) is an enabler for this architecture, as are CubeSats that allow cost-effective provisioning of distributed mission assets. As more complex swarm missions launch, one challenge is coordinating communication within the swarm and choosing the appropriate mechanism for telemetry, tracking, control, and data services to and from Earth. Cognitive communications research conducted by SCaN aims to mitigate the increasing communication complexity for mission users by increasing the autonomy of links, networks, and service scheduling. By considering automation techniques including recent advances in artificial intelligence and machine learning, cognitive algorithms and related approaches enable increased mission science return, improved resource utilization for service provider networks, and resiliency in unpredictable or unplanned environments. The Cognitive Communications Project at the NASA Glenn Research Center develops applications of data-driven, non-deterministic methods to improve the autonomy of space communication. The project emphasizes development of decentralized space networks with artificial intelligence agents optimizing communication link throughput, data routing, and system-wide asset management. This paper discusses the objectives, approaches, and opportunities of the research to address growing needs of the space communications community.

Chelmins, David↗

DOE OSTI2026

NASA analysis of space mission options for the 2025 planetary defense conference hypothetical asteroid impact threat scenario

The 2025 Planetary Defense Conference (PDC) hypothetical asteroid impact threat exercise is being conducted in coordination with the United Nations-endorsed Space Mission Planning Advisory Group (SMPAG), exercising SMPAG's processes for assessing space mission options and communicating to decision makers. Here, in this paper, we describe the work performed by our NASA-led team and present the results we contributed to the SMPAG effort for the exercise. Our NASA-led team assessed mission options for asteroid reconnaissance (flyby and rendezvous), deflection, and robust disruption using several viable techniques: kinetic impactors, ion beam deflection, and nuclear explosive devices. Our simulations and analyses considered how much change-in-velocity an asteroid can tolerate before fragmentation onset, and we worked towards establishing requirements for robustly disrupting an asteroid. Heuristics informed by the simulation results are incorporated into optimization of deflection and disruption mission campaign options. Finally, we make some observations about useful generalizations from these results with potential applicability to any planetary defense scenario.

Asteroid deflection↗

DOE OSTI2025

Videos, photos, and AI-derived grain size data associated with “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization” under review. This data package includes five data types: 1) raw photos and videos from drone survey and walking smartphone surveys; 2) images derived from raw videos; 3) manual labeling of reference scales; 4) metadata for all images and photo resolution derived from artificial intelligence (AI) models or manual labels, 5) grain size data obtained from AI models for all photos, 6) metadata and grain size data after quality control, 7) summaries of sample efficiency for all data, and 8) computational fluid dynamics (CFD) data used to support hydro-biogeochemical (HBGC) parameter estimation. Such data is used to 1) demonstrate significant improvements in accuracy, efficiency, and quality control for grain size data collection with the help of AI models, 2) study the spatial heterogeneity of grain size and observation reproducibility based on tens of thousands of data points generated by the AI models, and 3) evaluate the impacts of grain size heterogeneity on key HBGC parameters across sediment-to-reach and hourly-to-yearly scales. In particular, the data package contains 116 folders and 179696 files. The files include 41 videos in .mov format, 64047 photos in .jpg format, 13541 video-derived photos in .png format, 12747 segmentation mask data in .tif format, 12747 segmentation data in .json format, 24771 .csv files that with metadata and grain size for each individual photo as well as water depth and velocity data from CFD and observation, 51791 .txt files of raw AI predicted labels, and 11 flight record data in .srt format. The summary for all metadata and grain size statistics information is included in “Scales_V3_NG.csv” and “Statistics_V3_NG.csv”. The summary for data that pass data quality control (QC) level 0-2 is included in “QCStatistics_V3_NG.csv”. The QC level 0 represents photos whose photo resolution is positive, excluding photos that miss reference scale. The QC level 1 means reference scale circularity uncertainty is less than 5% for smartphone images while representing photo resolution is larger than 0.44 mm/pixel for drone images. The QC level 2 means excluding photos whose grain number is less than 100, a minimum number of grains recommended by classic literature. The summary for each video’s name, length, frame rates, survey area, grain number, survey efficiency, etc. can be found in “QCSummary_V3_NG.csv”. The summary for site name, GPS coordinates, and number of images at each site can be found in “SitesSummary_V3_*.csv” files. Overall computational efficiency summary is reported in Table 4 of accompanying manuscript. Additionally, the nitrate concentration data used in this work was downloaded from an existing dataset published on ESS-DIVE (Boat-Dragged Sensor Hanford Reach.csv; Conner A. et al., 2020). We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Port of Benton, and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the data were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate data collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2017

Towards the Development of a Global, Satellite-Based, Terrestrial Snow Mission Planning Tool

A global, satellite-based, terrestrial snow mission planning tool is proposed to help inform experimental mission design with relevance to snow depth and snow water equivalent (SWE). The idea leverages the capabilities of NASA's Land Information System (LIS) and the Tradespace Analysis Tool for Constellations (TAT-C) to harness the information content of Earth science mission data across a suite of hypothetical sensor designs, orbital configurations, data assimilation algorithms, and optimization and uncertainty techniques, including cost estimates and risk assessments of each hypothetical permutation. One objective of the proposed observing system simulation experiment (OSSE) is to assess the complementary or perhaps contradictory information content derived from the simultaneous collection of passive microwave (radiometer), active microwave (radar), and LIDAR observations from space-based platforms. The integrated system will enable a true end-to-end OSSE that can help quantify the value of observations based on their utility towards both scientific research and applications as well as to better guide future mission design. Science and mission planning questions addressed as part of this concept include: What observational records are needed (in space and time) to maximize terrestrial snow experimental utility? How might observations be coordinated (in space and time) to maximize this utility? What is the additional utility associated with an additional observation? How can future mission costs be minimized while ensuring Science requirements are fulfilled?

Mission Desig↗

NASA NTRS2023

Advanced Information Systems Technology (AIST) Overview & Current and Recent Projects

"NASA's Advanced Information Systems Technology (AIST) Program identifies, develops, and supports adoption of software and information systems, as well as novel computer science technologies expected to be needed by the Earth Science Division in the 5-10-year timeframe. Overall, the AIST Program is focusing on advanced technologies and innovative concepts with three main objectives: O1. Enable new observation measurements and new observing systems design and operations through intelligent, timely, dynamic, and coordinated distributed sensing; O2. Enable agile science analyses that fully utilize the large amount of diverse observations using advanced analytic tools, visualizations, and computing environments, and that interact seamlessly with relevant observing systems; O3. Enable the development of integrated Earth Science frameworks that mirror the Earth with state-of-the-art models (Earth system models and others), timely and relevant observations, and analytic tools. This thrust will provide technology for enabling near- and long-term science and policy decisions (""""science decisions"""" including planning for the acquisition of new measurements; the development of new models or science analysis; the integration of Earth observations in novel ways; applications to inform choices, support decisions, and guide actions for societal benefit; etc.). AIST objectives aim at optimizing Earth Science mission return – NOS from an observation point of view and ACF/ESDT from an information analysis and utilization point of view. The assets and data accessed and utilized in these systems may come from NASA and non-NASA sources. "

Earth Science Remote Sensing; Information Systems↗

DOE OSTI2022

Improved Particle Swarm Algorithm Using Rubik’s Cube Topology for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g., renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as reducing power loss and stabilizing the main power grid. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. Additionally, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush–Kuhn–Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence-based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubik’s Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubik’s Cube topology-based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology-based PSO and its scalability on larger scale applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Analysis of Control-Oriented Wake Modeling Tools Using Lidar Field Results

Wind turbines in a wind farm operate individually to maximize their own performance regardless of the impact of aerodynamic interactions on neighboring turbines. Wind farm controls can be used to increase power production or reduce overall structural loads by properly coordinating turbines. One wind farm control strategy that is addressed in literature is known as wake steering, wherein upstream turbines operate in yaw misaligned conditions to redirect their wakes away from downstream turbines. The National Renewable Energy Laboratory (NREL) in Golden, CO conducted a demonstration of wake steering on a single utility-scale turbine. In this campaign, the turbine was operated at various yaw misalignment setpoints while a lidar mounted on the nacelle scanned five downstream distances. The lidar measurements were combined with turbine data, as well as measurements of the inflow made by a highly instrumented meteorological mast upstream. The full-scale measurements are used to validate controls-oriented tools, including wind turbine wake models, used for wind farm controls and optimization. This paper presents a quantitative comparison of the lidar data and controls-oriented wake models under different atmospheric conditions and turbine operation. The results show good agreement between the lidar data and the models under these different conditions.

17 WIND ENERGY↗

NASA NTRS2017

Towards the Development of a Global, Satellite-based, Terrestrial Snow Mission Planning Tool

A global, satellite-based, terrestrial snow mission planning tool is proposed to help inform experimental mission design with relevance to snow depth and snow water equivalent (SWE). The idea leverages the capabilities of NASAs Land Information System (LIS) and the Tradespace Analysis Tool for Constellations (TAT C) to harness the information content of Earth science mission data across a suite of hypothetical sensor designs, orbital configurations, data assimilation algorithms, and optimization and uncertainty techniques, including cost estimates and risk assessments of each hypothetical orbital configuration.One objective the proposed observing system simulation experiment (OSSE) is to assess the complementary or perhaps contradictory information content derived from the simultaneous collection of passive microwave (radiometer), active microwave (radar), and LIDAR observations from space-based platforms. The integrated system will enable a true end-to-end OSSE that can help quantify the value of observations based on their utility towards both scientific research and applications as well as to better guide future mission design. Science and mission planning questions addressed as part of this concept include:1. What observational records are needed (in space and time) to maximize terrestrial snow experimental utility?2. How might observations be coordinated (in space and time) to maximize utility? 3. What is the additional utility associated with an additional observation?4. How can future mission costs being minimized while ensuring Science requirements are fulfilled?

Mission Design↗

NASA NTRS2021

Assessing Relay Communications for Mars Sample Return Surface Mission Concepts

The Mars Sample Return (MSR) Campaign is a 3-mission campaign concept supported by NASA and ESA to return samples from the Mars surface. MSR will, for the firsttime ever, present a need to communicate with multiple surfaceassets that are co-located on Mars in a coordinated effort toaccomplish the unified objective of fetching, transporting, andreturning samples from Mars. Currently, Mars surface assetsrelay data to and from Earth using a number of orbiters inwhat’s known as the Mars Relay Network (MRN). This networkis characterized by a small number of surface assets distributedacross the Martian globe and a larger number of orbiters toprovide relay services. As of June 2020, there are two surfaceassets for which five orbiters are providing relay. During theMSR Campaign, there will be two rovers and a lander that allwill require relay communication from a small number of Marsorbiters to meet the aggressive MSR timeline. The inversion ofthe current MRN paradigm, a system of many surface assetsrequiring relay and few orbiters to provide relay, necessitatesthe unique challenge of optimally allocating relay passes tomaximize the operational capability of all assets. The allocationmust consider a large number of trade variables includingMars asset operational requirements and Earth ground systemconstraints, including staffing schedules, operations planningacross time zones, and more. To address these telecommunicationchallenges, the Mars Asset Relay Mission Link AllocationDesign Environment (MARMLADE) tool was developed. Itis a MATLAB-based tool to assign orbiter passes or Direct-From-Earth (DFE) links to each of the three surface assets andquantify the operational efficiency of each surface asset.MARMLADE uses a data set of simulated Mars relay orbitergeometry and telecommunication capabilities provided by JPL’sTelecom Orbit Analysis and Simulation Tool (TOAST) softwareto compute which asset should get each pass based on a seriesof heuristics and predictions of all assets’ states. WithinMARMLADE, the user can provide inputs including the optionfor time-based pass splitting, fixed FWD data rate capabilities,DFE communication capabilities, and link parameters allowingfor the assessment of complex operations and hardware tradesusing surface mission operational efficiency as a primary figureof merit. As the MSR mission concepts continue to mature,MARMLADE is being used to assess ability of all MSR elementsto meet the surface mission timeline requirements and to provide relay link allocations to each of the MSR surface assets.

Lee, Charles↗

DOE OSTI2018

A Hierarchical VLSM-Based Demand Response Strategy for Coordinative Voltage Control between Transmission and Distribution Systems

This paper presents a two-stage hierarchical voltage-load sensitivity matrix (VLSM)-based demand response (DR) algorithm for regulating the voltage at distribution feeders while fulfilling the transmission system DR requests. This allows distributed energy resources be aggregated to provide transmission-level services without causing operational issues in the distribution grids. At the beginning of each operation interval, a transmission system controller will issue DR commands to distribution system controllers. In the first stage, the distribution system controller uses a VLSM-based dispatch algorithm to dispatch the available DR resources on the distribution feeder with an objective to minimize the total voltage deviations at the lowest cost. Then, power flow studies are conducted assuming that the DR commands have been executed. If voltage violations are detected, a second-stage VLSM-based DR dispatch will be performed to remove those violations. After that, the upper and lower DR limits calculated for the next operation interval are sent back to the transmission system controller so the transmission optimization algorithm can use them as operational constraints to make subsequent decisions. The DR resources include smart photovoltaic (PV) inverters that can curtail real power and provide reactive power support, controllable loads and capacitor banks. In conclusion, the IEEE 123-bus test system with 5-minute PV and load data is used to evaluate the performance of the algorithm. In conclusion, simulation results show that the proposed algorithm can fulfill the transmission-level DR requests while maintaining the voltage in the distribution system within limits.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Hollow-structured Ni-N-C catalysts for highly selective CO 2 electroreduction

Atomically dispersed single-atom catalysts have emerged as promising non-precious catalyst alternatives to expensive Ag and Au catalysts for electrochemical CO 2 reduction reaction (CO 2 RR). In particular, nickel-nitrogen-carbon (Ni-N-C) catalysts have demonstrated a high faradaic efficiency (FE) toward CO formation at low overpotentials. Nonetheless, the exact nature of Ni active sites under CO 2 RR remains elusive and conventional Ni-N-C catalysts are limited by microporosity and low density of Ni single atoms, hindering performance in CO 2 electrolyzers. Here, we report the synthesis of hollow-structured Ni-N-C ( hs -Ni-N-C) catalysts via a post-synthesis modification (PSM) strategy using partial ligand exchange of 2-methylimidazole with 3-amino-1,2,4-triazole. This approach enables the formation of a hollow structure, resulting in more than a twofold increase in Ni atom density compared to regular Ni-N-C (r-Ni-N-C). In a zero-gap CO 2 electrolyzer, the optimized hs -Ni-N-C allows for achieving an FE CO of 97% at a current density of > 100 mA cm⁻ 2 , while maintaining high CO selectivity with stable performance over 100 h at 2.5 V. hs-Ni-N-C shows a more than sevenfold increase in the CO partial current density relative to r-Ni-N-C resulting from the combined effects of a higher density of Ni single-atom sites, improved kinetics, and lower transport resistance under the operating conditions, as indicated by electrochemical impedance spectra and distribution of relaxation times analysis. Operando high energy-resolution X-ray absorption spectroscopy (XAS) reveals that atop-bonded CO on Ni single sites induces dynamic transformations of the Ni–N coordination environment, leading to a symmetric coordination structure of hs -Ni-N-C. Under CO 2 RR, the catalysts undergo a more pronounced structural change and form a minor fraction of Ni nanoparticles. Density functional theory calculations are consistent with the XAS results and provide molecular insights showing that the interplay between protonation and CO adsorption leads to adsorbate-induced restructuring of the Ni single atom. This work demonstrates the synergistic role of hollow structure and high-density Ni atoms in governing CO 2 RR selectivity and provides mechanistic insights into the structural dynamics of single-atom catalysts under operating conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Rubik’s Cube Topology Based Particle Swarm Algorithm for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g. renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as, reducing power loss, stabilizing the main power grid, etc. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. In addition, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush-Kuhn-Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubiks Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubiks Cube topology based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology based PSO and its scalability on larger scale applications.

Feng, Xiaochun↗

DOE OSTI2025

Evaluating the Origins of Aerobic Oxidation Catalysis with TAM-3, a MOF with Accessible Co(II) Sites and Large Pores

Metal-organic frameworks (MOFs) are attractive platforms that merge concepts of homogeneous and heterogeneous catalysis. Catalyst design and optimization are enabled by an array of synthetic methods that offer independent control over the local chemical structure of lattice-embedded metal ions (i.e., ligand identity and geometry) and the long-range materials properties (i.e., porosity). Establishing the origin of catalytic activity in MOF-promoted reactions remains a significant challenge: The relative rates of catalyst turnover and substrate diffusion dictate the extent to which interstitial sites are accessible and operational in catalysis. To minimize the contributions of surface sites in catalysis, materials with large pore dimensions are often sought, however, the impact of pore expansion on the origins of catalytic activity is similarly challenging to establish. Here, we describe TAM-3, a Co(II) based MOF with accessible metal sites supported by a facially coordinating tris-tetrazole ligand set. TAM-3 features large channel-like pores (17 × 23 Å) and promotes aerobic C−H oxidation and olefin epoxidation. Using a set of simple kinetics experiments, based on the analysis of kinetic isotope effects and olefin oxidation diastereoselectivities, we demonstrate that despite the large pores, interstitial metal ions do not significantly contribute to the observed substrate oxidation. This study highlights the importance of conducting kinetic experiments to assess the origin of apparent catalytic activity with MOFs and the challenge of harnessing reactive oxidants with microporous catalyst materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗