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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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At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Atomically dispersed single iron sites for promoting Pt and Pt 3 Co fuel cell catalysts: performance and durability improvements

Significantly reducing platinum group metal (PGM) loading while improving catalytic performance and durability is critical to accelerating proton-exchange membrane fuel cells (PEMFCs) for transportation. In this study, we report an effective strategy to boost PGM catalysts through integrating PGM-free atomically-dispersed single metal active sites in the carbon support toward the cathode oxygen reduction reaction (ORR). We achieved uniform and fine Pt nanoparticle (NP) (~2 nm) dispersion on an already highly ORR-active FeN 4 site-rich carbon (FeN 4 –C). Furthermore, we developed an effective approach to preparing a well-dispersed and highly ordered L1 2 Pt 3 Co intermetallic nanoparticle catalyst on the FeN 4 –C support. DFT calculations predicted a synergistic interaction between Pt clusters and surrounding FeN 4 sites through weakening O 2 adsorption by 0.15 eV on Pt sites and reducing activation energy to break O–O bonds, thereby enhancing the intrinsic activity of Pt. Experimentally, we verified the synergistic effect between Pt or Pt 3 Co NPs and FeN 4 sites, leading to significantly enhanced ORR activity and stability. Especially in a membrane electrode assembly (MEA) with a low cathode Pt loading (0.1 mg Pt cm –2 ), the Pt/FeN 4 –C catalyst achieved a mass activity of 0.451 A mg Pt –1 and retained 80% of the initial values after 30 000 voltage cycles (0.60 to 0.95 V), exceeding DOE 2020 targets. Furthermore, the Pt 3 Co/FeN 4 catalyst achieved significantly enhanced performance and durability concerning initial mass activity (0.72 A mg Pt –1 ), power density (824 mW cm –2 at 0.67 V), and stability (23 mV loss at 1.0 A cm –2 ). The approach to exploring the synergy between PGM and PGM-free Fe–N–C catalysts provides a new direction to design advanced catalysts for hydrogen fuel cells and various electrocatalysis processes.

25 ENERGY STORAGE↗
DOE OSTI2020

Side-reaction products identified for photo-nuclear production of 99 Mo

Production of 99 Mo by the 100 Mo (γ, n) 99 Mo reaction through the bremsstrahlung process using an electron accelerator is one of the feasible options currently pursued by several countries. In this work, we report experimental results on identification of side-reaction products after the irradiation of natural and enriched 100 Mo targets. Side-reaction products identified include various Mo, Nb and Zr isotopes. Comparison of experimentally determined reaction production rates with those determined based on theoretical cross-sections will be presented. Moreover, activation products formed due to presence of impurities introduced during the manufacturing of the Mo targets will also be discussed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Secondary neutron production from thick target deuteron breakup

Thick target deuteron breakup is a variable-energy accelerator-based source of high-energy neutrons, with applications in fundamental and applied nuclear science and engineering. However, the breakup mechanism remains poorly understood, and data on neutron yields from thick target breakup remain relatively scarce. In this work, the double-differential neutron yields from deuteron breakup have been measured on a thick beryllium target at ϵ d = 33 and 40 MeV, using both time-of-flight and activation techniques. We have also introduced a simple hybrid model for the double-differential deuteron breakup cross section, applicable in the ϵ d = 10-100 MeV energy range on light (Z ≤ 6) targets. This model features four empirical parameters that have been fit to reproduce experimental breakup measurements on beryllium targets, using the method of least squares. It was shown that these parameters extrapolate well to higher energies, and to other low-Z target materials. Here, we also include optimization of the parameters that modify the Kalbach systematics for compound and preequilibrium reactions, in order to better reproduce the experimental data for beryllium targets at large angles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2014

International Space Station Data Collection for Disaster Response

Natural disasters - including such events as tropical storms, earthquakes, floods, volcanic eruptions, and wildfires -effect hundreds of millions of people worldwide, and also cause billions of dollars (USD) in damage to the global economy. Remotely sensed data acquired by orbital sensor systems has emerged as a vital tool to identify the extent of damage resulting from a natural disaster, as well as providing near-real time mapping support to response efforts on the ground and humanitarian aid efforts. The International Space Station (ISS) is a unique terrestrial remote sensing platform for acquiring disaster response imagery. Unlike automated remote-sensing platforms it has a human crew; is equipped with both internal and externally-mounted remote sensing instruments; and has an inclined, low-Earth orbit that provides variable views and lighting (day and night) over 95 percent of the inhabited surface of the Earth. As such, it provides a useful complement to free-flyer based, sun-synchronous sensor systems in higher altitude polar orbits. While several nations have well-developed terrestrial remote sensing programs and assets for data collection, many developing nations do not have ready access to such resources. The International Charter, Space and Major Disasters (also known as the "International Disaster Charter", or IDC; http://www.disasterscharter.org/home) addresses this disparity. It is an agreement between agencies of several countries to provide - on a best-effort basis - remotely sensed data of natural disasters to requesting countries in support of disaster response. The lead US agency for interaction with the IDC is the United States Geological Survey (USGS); when an IDC request or "activation" is received, the USGS notifies the science teams for NASA instruments with targeting information for data collection. In the case of the ISS, the Earth Sciences and Remote Sensing (ESRS) Unit, part of the Astromaterials Research and Exploration Science Directorate and supporting the ISS Program Science Office at NASA's Johnson Space Center, receives notification from the USGS and coordinates targeting and data collection with the NASA ISS sensor teams. If data is collected, it is passed back to the USGS for posting on their Hazards Data Distribution System and made available for download. The ISS International Partners (CSA, ESA, JAXA, Roscosmos/Energia) have their own procedures for independently supporting IDC activations using their assets on ISS, and there is currently no joint coordination with NASA ISS sensor teams. Following completion of ISS assembly, NASA remote sensing assets began collecting IDC response data in May 2012. The initial NASA ISS sensor systems available to respond to IDC activations included the ISS Agricultural Camera (ISSAC), an internal multispectral visible-near infrared wavelength system mounted in the Window Observational Research Facility, or WORF; the Crew Earth Observations (CEO) Facility, where the crew collects imagery through Station windows using off-the-shelf handheld digital visible-wavelength cameras; and the Hyperspectral Imager for the Coastal Oceans (HICO), a visible to near-infrared system mounted externally on the Japan Experiment Module Exposed Facility. The ISSAC completed its primary mission and was removed from the WORF in January 2013. It was replaced by the very high resolution ISS SERVIR Environmental Research and Visualization System (ISERV) Pathfinder, a visible-wavelength digital camera, telescope, and pointing system. Since the start of IDC response by NASA sensors on the ISS in May 2012 and as of this report, there have been eighty IDC activations; NASA sensor systems have collected data for twenty-three of these events. Of the twenty-three successful data collections, five involved 2 or more ISS sensor systems responding to the same event. Data has also been collected by International Partners in response to natural disasters, most notably JAXA and Roscosmos/Energia through the Urugan program. Data collected in response to IDC activations is delivered by the ISS sensor teams to the ESRS for quality review and transfer to the USGS, where it is ingested into the Hazards Data Distribution System, or HDDS (https://hdds.usgs.gov/hdds2/; figure 1). This system allows the local agencies that issued the IDC activation request to review and download data. The data is then used to develop secondary products useful for humanitarian response such as flood maps. As of this report, approximately 1000 images collected by NASA ISS sensor systems have been downloaded from the HDDS, indicating that the ISS has assumed a valuable role in disaster response efforts. The ISS is also a unique platform in that it will have multiple users over its lifetime, and that no single remote sensing system has a permanent internal or external berth. This scheduled turnover provides for development of new remote sensing capabilities relevant to disaster response -as well as both research and applied science-and represents a significant contribution to continuance and enhancement of the NASA mission to investigate changes on our home planet.

Stefanov, William L.↗
NASA NTRS2014

The International Space Station: A Unique Platform for Remote Sensing of Natural Disasters

Assembly of the International Space Station (ISS) was completed in 2012, and the station is now fully operational as a platform for remote sensing instruments tasked with collecting scientific data about the Earth system. Remote sensing systems are mounted inside the ISS, primarily in the U.S. Destiny Module's Window Observational Research Facility (WORF), or are located on the outside of the ISS on any of several attachment points. While NASA and other space agencies have had remote sensing systems orbiting Earth and collecting publicly available data since the early 1970s, these sensors are carried onboard free-flying, unmanned satellites. These satellites are traditionally placed into Sun-synchronous polar orbits that allow imaging of the entire surface of the Earth to be repeated with approximately the same Sun illumination (typically local solar noon) over specific areas, with set revisit times that allow uniform data to be taken over long time periods and enable straightforward analysis of change over time. In contrast, the ISS has an inclined, Sun-asynchronous orbit (the solar illumination for data collections over any location changes as the orbit precesses) that carries it over locations on the Earth between approximately 52degnorth and 52deg south latitudes (figure 1). The ISS is also unique among NASA orbital platforms in that it has a human crew. The presence of a crew provides options not available to robotic sensors and platforms, such as the ability to collect unscheduled data of an unfolding event using handheld digital cameras as part of the Crew Earth Observations (CEO) facility and on-the-fly assessment of environmental conditions, such as cloud cover, to determine whether conditions are favorable for data collection. The crew can also swap out internal sensor systems installed in the WORF as needed. The ISS orbit covers more than 90 percent of the inhabited surface of the Earth, allowing the ISS to pass over the same ground locations at different times of the day and night. This is important for two reasons: 1) certain surface processes (i.e., development of coastal fog banks) occur at times other than local solar noon, making it difficult to collect relevant data from traditional satellite platforms, and 2) it provides opportunities for the ISS to collect data for short-duration events, such as natural disasters, that polar-orbiting satellites may miss due to their orbital dynamics - in essence, the ISS can be "in the right place at the right time" to collect data. An immediate application of ISS remote sensing data collection is that the data can be used to provide information for humanitarian aid after a natural disaster. This activity contributes directly to the station's Benefits to Humanity mission. The International Charter, Space and Major Disasters (also known as the International Disaster Charter, or IDC) is an agreement between agencies of several countries to provide - on a best-effort basis - remotely sensed data related to natural disasters to requesting countries in support of disaster response. In the United States, the lead agency for interaction with the IDC is the United States Geological Survey (USGS); when an IDC request, or activation, is received, the USGS notifies the science teams for NASA instruments with targeting information for data collection. In the case of the ISS, Earth scientists in the JSC ARES Directorate, in association with the ISS Program Science Office, coordinate targeting and data collection with the USGS. If data is collected, it is passed back to the USGS for posting on its Hazards Data Distribution System and made available for download. The ISS was added to the USGS's list of NASA remote sensing assets that could respond to IDC activations in May 2012. Initially, the NASA ISS sensor systems available to respond to IDC activations included the ISS Agricultural Camera (ISSAC), an internal multispectral visible-near infrared wavelength system mounted in the WORF; CEO, a project that collects imagery through the ISS windows using off-the-shelf handheld digital visible-wavelength cameras; and the Hyperspectral Imager for the Coastal Oceans (HICO), a visible to near-infrared system mounted externally on the Japanese Experiment Module - Exposed Facility. Since May 2012, there have been 37 IDC activations; ISS sensor systems have collected data for 10 of these events.

Stefanov, William L.↗
DOE OSTI2021

PIM-induced phosphorylation of Notch3 promotes breast cancer tumorigenicity in a CSL-independent fashion

Dysregulation of the developmentally important Notch signaling pathway is implicated in several types of cancer, including breast cancer. However, the specific roles and regulation of the four different Notch receptors have remained elusive. We have previously reported that the oncogenic PIM kinases phosphorylate Notch1 and Notch3. Phosphorylation of Notch1 within the second nuclear localization sequence of its intracellular domain (ICD) enhances its transcriptional activity and tumorigenicity. In this study, we analyzed Notch3 phosphorylation and its functional impact. Unexpectedly, we observed that the PIM target sites are not conserved between Notch1 and Notch3. Notch3 ICD (N3ICD) is phosphorylated within a domain, which is essential for formation of a transcriptionally active complex with the DNA-binding protein CSL. Through molecular modeling, X-ray crystallography, and isothermal titration calorimetry, we demonstrate that phosphorylation of N3ICD sterically hinders its interaction with CSL and thereby inhibits its CSL-dependent transcriptional activity. Surprisingly however, phosphorylated N3ICD still maintains tumorigenic potential in breast cancer cells under estrogenic conditions, which support PIM expression. Taken together, our data indicate that PIM kinases modulate the signaling output of different Notch paralogs by targeting distinct protein domains and thereby promote breast cancer tumorigenesis via both CSL-dependent and CSL-independent mechanisms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Novel Cell-Type-Specific Drought-Responsive Proteins in Root Tips of Field-Grown Perennial Switchgrass

The root-tip region of plants, including the root cap, forms the most basal terminal of the root and exhibits a high degree of cellular complexity in terms of morphology, cytological function, and interaction with environmental cues in the soil. Cells in this region follow a developmental trajectory, transitioning from stem cells to meristematic cells, and ultimately to fully differentiated cell types. However, our understanding of root-tip cell-type specific proteomic responses to abiotic stresses, such as drought, particularly under field conditions, remains limited. This study aimed to identify spatially resolved, cell type-specific proteomes in switchgrass (Panicum virgatum) root tips under drought stress. Root tips were collected from seven-year-old, field-grown switchgrass ‘Alamo’ plants excavated under both well-watered and long-term drought conditions. Cell type-specific proteins were identified using laser capture microdissection (LCM) coupled with nanoPOTS (Nanodroplet Processing in One Pot for Trace Samples) and nano-LC-MS proteomics analysis. Five distinct cell types were targeted: (1) cells in the quiescent center and stem cell niche (QuC), (2) protodermal epidermal cells (PEC) in the meristematic zone, (3) epidermal cells in the transition and elongation zones above the root cap (Epi), (4) peripheral root cap cells (PRC), forming 2–3 layers below the PEC and 1–2 layers above the root border cells, and (5) columella root cap cells (Col) comprising of the columella initials and a single underlying layer of cells undergoing active growth. Principal component analysis (PCA) revealed clear separation among the five targeted cell types, confirming distinct proteomic profiles. Proteins predominantly enriched in each cell type were linked to distinct cellular functions, with QuC cells showing involvement in chromosomal behavior, DNA replication, and mitosis—key processes for stem cell niche regulation. Drought stress resulted in alterations of proteostasis, as evidenced by significant decreases in ribosomal proteins and increases in protein synthesis inhibitors. Moreover, drought stress induced unique cell-type–specific proteins involved in phytohormone biosynthesis and signaling pathways, including auxin, cytokinin, and jasmonic acid. In particular, QuC cells were more highly enriched in proteins associated with DNA repair and mitotic processes. Metabolic pathways related to amino acids, carbohydrates, and lipids were differentially affected in a cell-type–dependent manner, whereas general stress-responsive proteins exhibited consistent changes across all five cell types. Overall, this study provides unique spatially resolved, cell-type-specific proteomic profiles in root tips, representing a significant advancement in our understanding of the cellular mechanisms underlying plant responses to drought stress in natural field conditions.

perennial grass↗
DOE OSTI2023

Lipid nanoparticle topology regulates endosomal escape and delivery of RNA to the cytoplasm

RNA therapeutics have the potential to resolve a myriad of genetic diseases. Lipid nanoparticles (LNPs) are among the most successful RNA delivery systems. Expanding their use for the treatment of more genetic diseases hinges on our ability to continuously evolve the design of LNPs with high potency, cellular-specific targeting, and low side effects. Overcoming the difficulty of releasing cargo from endocytosed LNPs remains a significant hurdle. Here, in this study, we investigate the fundamental properties of nonviral RNA nanoparticles pertaining to the activation of topological transformations of endosomal membranes and RNA translocation into the cytosol. We show that, beyond composition, LNP fusogenicity can be prescribed by designing LNP nanostructures that lower the energetic cost of fusion and fusion–pore formation with a target membrane. The inclusion of structurally active lipids leads to enhanced LNP endosomal fusion, fast evasion of endosomal entrapment, and efficacious RNA delivery. For example, conserving the lipid make-up, RNA–LNPs havingcuboplexnanostructures are significantly more efficacious at endosomal escape than traditionallipoplexconstructs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1999

Project VISION (Very Intensive Scientific Intercurricular On-Site Education

Project VISION (Very Intensive Scientific Intercurricular On-Site Education) is a joint effort among NASA/John F. Kennedy Space Center, Florida International University, Universidad del Turabo, Miami-Dade County Public Schools and the Caguas/Gurabo Public Schools in Puerto Rico. The project's main mission is to institutionalize change among the elementary and middle school science and math teachers at participating schools so that their students receive continuously enriched instruction in the principles of science and math through the use of hands-on and minds-on experiments called learning modules. These leaming modules incorporate the national science and math education standards provided by the National Committee on Science Education Standards and Assessments and the National Council of Teachers of Mathematics, respectively. The use of learning modules that require hands-on and minds-on activities in a classroom setting garners great enthusiasm and motivation on the part of the target students for the understanding of the lesson's underlying math and science principles. With this enthusiasm and motivation, comes acceptance, attention, participation, discipline, acquiescence, and collaboration. Additionally, the use of hands-on activities may also require learning through a gamut of senses. Not only can the student use his/her eyes and ears during these activities, but most times, they can also use their senses of touch, smell, and taste, as well as intuition. Learning is, therefore, achieved using most or all the human senses. The combination of motivation/enthusiasm and the use of multiple senses creates an ideal environment conducive to leaming at a profound level.

Roig, Gustavo A.↗
NASA NTRS2012

Active Debris Removal and the Challenges for Environment Remediation

Recent modeling studies on the instability of the debris population in the low Earth orbit (LEO) region and the collision between Iridium 33 and Cosmos 2251 have underlined the need for active debris removal. A 2009 analysis by the NASA Orbital Debris Program Office shows that, in order to maintain the LEO debris population at a constant level for the next 200 years, an active debris removal of about five objects per year is needed. The targets identified for removal are those with the highest mass and collision probability products in the environment. Many of these objects are spent upper stages with masses ranging from 1 to more than 8 metric tons, residing in several altitude regions and concentrated in about 7 inclination bands. To remove five of those objects on a yearly basis, in a cost-effective manner, represents many challenges in technology development, engineering, and operations. This paper outlines the fundamental rationale for considering active debris removal and addresses the two possible objectives of the operations -- removing large debris to stabilize the environment and removing small debris to reduce the threat to operational spacecraft. Technological and engineering challenges associated with the two different objectives are also discussed.

Liou, J. C.↗
NASA NTRS2014

The Moving Group Targets of the Seeds High-Contrast Imaging Survey of Exoplanets and Disks: Results and Observations from the First Three Years

We present results from the first three years of observations of moving group (MG) targets in the Strategic Exploration of Exoplanets and Disks with Subaru (SEEDS) high-contrast imaging survey of exoplanets and disks using the Subaru telescope. We achieve typical contrasts of (is) approximately10(exp 5) at 1" and (is) approximately 10(exp 6) beyond 2" around 63 proposed members of nearby kinematic MGs. We review each of the kinematic associations to which our targets belong, concluding that five, beta Pictoris ((is) approximately 20 Myr), AB Doradus ((is) approximately 100 Myr), Columba ((is) approximately 30 Myr), Tucana-Horogium ((is) approximately 30 Myr), and TW Hydrae ((is) approximately 10 Myr), are sufficiently well-defined to constrain the ages of individual targets. Somewhat less than half of our targets are high-probability members of one of these MGs. For all of our targets, we combine proposed MG membership with other age indicators where available, including Ca ii HK emission, X-ray activity, and rotation period, to produce a posterior probability distribution of age. SEEDS observations discovered a substellar companion to one of our targets, kappa And, a late B star. We do not detect any other substellar companions, but do find seven new close binary systems, of which one still needs to be confirmed. A detailed analysis of the statistics of this sample, and of the companion mass constraints given our age probability distributions and exoplanet cooling models, will be presented in a forthcoming paper.

SEEDS high-contrast imaging survey of exoplanets↗
DOE OSTI2025

Role of the Mobile Active Site Flap in IMP Dehydrogenase Inhibitor Binding

Inosine 5′-monophosphate dehydrogenase (IMPDH) is a promising antibiotic target. This enzyme catalyzes the NAD-dependent oxidation of inosine 5′-monophosphate (IMP) to xanthosine 5′-monophosphate (XMP), which is the rate-limiting step in guanine nucleotide biosynthesis. Bacterial IMPDH-specific inhibitors have been developed that bind to the NAD + site. These inhibitors display varied affinities to different bacterial IMPDHs that are not easily rationalized by X-ray crystal structures of enzyme–inhibitor complexes. Inspection of X-ray crystal structures of 25 enzyme–inhibitor complexes, including 10 newly described, suggested that a mobile active site flap may be a structural determinant of inhibitor potency. Saturation transfer difference NMR experiments also suggested that the flap may contact the inhibitors to varying extents in different IMPDHs. Flap residue Leu413 contacted some inhibitors but was not structured in the crystal structures of other inhibitor complexes. The substitution of Leu413 with Phe or Ala in Bacillus anthracis IMPDH had inhibitor-selective effects, suggesting residue 413 could be a structural determinant of affinity. Curiously, the Ala substitution increased the potency of most inhibitors, even those that contacted Leu413 in the crystal structures. Presteady-state and steady-state kinetics experiments showed that the Leu413Ala substitution had comparable effects on inhibitor binding to the noncovalent E·IMP complex and the covalent intermediate E-XMP*, suggesting that the flap had similar interactions in both complexes. These results demonstrate that contacts do not necessarily indicate favorable interactions, and poorly structured mobile regions should not be discounted when assessing binding determinants.

Conformation↗
DOE OSTI2023

Design, Optimization, and Validation of GaN-Based DAB Converter for Active Cell Balancing in BTMS Applications: Preprint

This paper focuses on the design of a bidirectional dual active bridge (DAB) DC/DC converter that utilizes Gallium Nitride (GaN) switches as active components. In the existing literature, MOSFET-based DAB for active cell balancing is available, but GaN-based DAB converter for active cell balancing is still new. The proposed modular isolated GaN-based DAB converter is designed as an individual module of active cell balancing for behind-the-meter storage (BTMS) applications, targeting high-power charging stations. Modular isolated converters are connected to each cell (low voltage bus), and each cell is connected in series to build up a battery module. According to the reference current command of supervisory control, each DAB converter can transfer power back and forth through the high voltage (HV) bus to balance the State of Charge (SoC) between the cells. Each module DAB converter is designed at a 50W power rating. Switch power and transformer losses are analyzed for different switching frequencies, showing the optimum switching frequency for minimum losses. Furthermore, the procedure to select the required gate driver and the PCB layout optimization are discussed. Finally, the DAB performance analysis of GaNbased DAB and Si-based DAB is provided for a battery module operating with a LiFeMnPO4 prismatic cell with 3.2V 20Ah rated values.

active cell balancing↗
DOE OSTI2023

Design, Optimization, and Validation of GaN-Based DAB Converter for Active Cell Balancing in BTMS Applications

This paper focuses on the design of a bidirectional dual active bridge (DAB) DC/DC converter that utilizes Gallium Nitride (GaN) switches as active components. In the existing literature, MOSFET-based DAB for active cell balancing is available, but GaN-based DAB converter for active cell balancing is still new. The proposed modular isolated GaN-based DAB converter is designed as an individual module of active cell balancing for behind-the-meter storage (BTMS) applications, targeting high-power charging stations. Modular isolated converters are connected to each cell (low voltage bus), and each cell is connected in series to build up a battery module. According to the reference current command of supervisory control, each DAB converter can transfer power back and forth through the high voltage (HV) bus to balance the State of Charge (SoC) between the cells. Each module DAB converter is designed at a 50 W power rating. Switch power and transformer losses are analyzed for different switching frequencies, showing the optimum switching frequency for minimum losses. Furthermore, the procedure to select the required gate driver and the PCB layout optimization are discussed. Finally, the DAB performance analysis of GaN-based DAB and Si-based DAB is provided for a battery module operating with a LiFeMnPO4 prismatic cell with 3.2V 20Ah rated values.

active cell balancing↗
DOE OSTI2025

Targeted Chemical Looping Materials Discovery by an Inverse Design

Chemical looping with oxygen uncoupling (CLOU) materials is actively sought for combustion of carbonaceous materials to achieve complete conversion and capture of carbon dioxide. These materials may play a vital role in reducing atmospheric carbon via negative carbon output. However, there is no one‐size‐fits‐all approach as different operating conditions and feedstocks may require different CLOU materials. As a result, the exploration and discovery of high‐performance CLOU materials can be a slow process. To address this challenge, a high‐throughput inverse machine learning workflow that identifies optimum materials from perovskite oxides for a given set of targets is developed—temperature and Gibbs free energy of oxygen formation. The model is trained on high‐throughput density functional theory calculations of CLOU materials and inverts the materials design process using a genetic algorithm to produce realistic substituted SrFeO 3‐δ compositions as output. Using the inverse model, it is able to identify several interesting new families of CLOU materials: Sr 1‐ x A x Fe 1‐ y B y O 3‐δ (e.g., A = Ca or K; B = Mg, Bi, Mn, Ni, Co, Cu, or Zn). These materials have shown promising properties, and some of them even outperform the benchmark material in terms of oxygen release kinetics under relevant CLOU operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Metal–Organic Frameworks as a Tunable Platform to Deconvolute Stereoelectronic Effects on the Catalytic Activity of Thioanisole Oxidation

The local environment of a metal active site plays an important role in affecting catalytic activity and selectivity. In re-cent studies, tailoring the behavior of a molybdenum-based active site via modulation of the first coordination sphere has led to improved thioanisole oxidation performance, but disentangling electronic effects from steric influences that arise from these modifications is nontrivial, especially in heterogeneous systems. To this end, the tunability of metal–organic frameworks (MOFs) makes them promising scaffolds for controlling the coordination sphere of a heterogene-ous, catalytically-active metal site while offering additional, attractive features such as crystallinity and high porosity. Herein, we report a variety of MOF-supported Mo species, which were investigated for catalytic thioanisole oxidation to methyl phenyl sulfoxide and/or methyl phenyl sulfone using tert-butyl hydroperoxide (tBHP) as the oxidant. In particular, MOFs of contrasting node architectures were targeted, presenting a unique opportunity to investigate ste-reoelectronic control of Mo active sites in a systematic manner. A Zr 6 -based MOF, NU-1000, was employed along with its sulfated analog Zr 6 -based NU-1000-SO 4 to anchor a dioxymolybdenum species, which enabled examination of sup-port-mediated active site polarizability on catalytic performance. In addition, a MOF containing a mixed metal node, Mo-MFU-4l, was used to probe the stereoelectronic impact of an N-donor ligand environment on the catalytic activity of the transmetalated Mo center. Furthermore, characterization techniques including single crystal X-ray diffraction, were concomi-tantly used with reaction kinetic profiles to better comprehend the dynamics of different Mo active sites, thus correlat-ing structural change with activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

NGEE Arctic Plant Traits: Shrub Transects, Kougarok Road Mile Marker 64, Seward Peninsula, Alaska, 2016-2017

Transect data is from point center quarter (PCQ) surveys for shrub density performed in July 2016 at the Kougarok site and in July 2017 at the Kougarok, Teller, and Council sites. For each sample point along the transects, moving averages for shrub density and shrub basal area are provided along with GPS coordinates. Average shrub height and active layer depth are recorded for each sample point as well. Target shrub species differ across the transects: some surveys targeted a mixture of tall shrub species while others targeted specific species. In 2017 insect damage was also quantified. The dataset contains two *.csv data files and one *.pdf. Missing Values are represented by "NA". The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗