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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 559 records · Page 31

Electrodeposition of Tungsten using Hydrotropic Agents

The current work sought to electrodeposit tungsten from water-based solutions. The work’s initial hypothesis was that methoxide reducing agents could be used to generate urea anions that could enable tungsten electrodeposition. Unfortunately, this hypothesis was found to be incorrect. However, the work led to the understanding that chemical reducing agents not only enable the electrodeposition of refractory metals like rhenium from water-based solutions, but that the key to plating tungsten in the future involves chemical reduction followed by stabilization with proper ligands. The work resulted in a manuscript under review at Inorganic Chemistry Communications on the discovered of L-histidine as a suitable reducing agent from rhenium electrodeposition. Rhenium-tungsten alloys with 4% tungsten were deposited. A technical advance was filed for the rhenium chemistry and parts were delivered to an internal Sandia customer that used the chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pore architecture controls on mineral reactivity

Mineral dissolution rates measured in natural environments are much slower than those measured in laboratory settings. This project tested the hypothesis that the way fluid flows through rocks in natural systems creates areas where mineral dissolution is fast and areas where mineral dissolution is slow. This hypothesis was tested with a combination of laboratory experiments and numerical simulation. We demonstrated a separation of fluid flow pathways and rates of mineral dissolution in laboratory experiments for the first time using an experimental approach where we created synthetic rocks that have different ratios of connected and dead-end pathways for fluid flow. In laboratory experiments with higher proportions of dead-end pathways, the mineral dissolution rates were slower. We found that where fluid flows through connected pathways the continuous refreshing of fluid at the mineral surface creates conditions where dissolution is fast. In contrast, where fluid either flows slowly through poorly connected pathways or is stagnant in dead-end pathways, mineral dissolution is slow. The results from this project suggest that the overall slowing of rates of mineral dissolution is important when the proportion of dead-end pathways is greater than ~40%. This project informs our understanding of the way that fluids react with rocks in carbon dioxide sequestration and enhanced geothermal projects where fluids are purposefully injected into rocks for energy applications.

58 GEOSCIENCES↗

Elucidating the Link Between Alkali Metal Ions and Reaction-Transport Mechanisms in Cathode Electrodes for Alkali-ion Batteries

Our long-term goal is to improve the reliability of electrode materials and their ability to transport and store various metal ions for electrochemical energy storage applications. The main objective of this work was to investigate the intrinsic relationship between the role of alkali metal ions and electrochemically driven mechanical stability and kinetic properties of battery materials. The overall question was “What is the role of alkali metal ions on the electrochemical and mechanical behavior of cathode electrodes? Our guiding hypothesis was that intercalation of larger alkali metal ions (Na and K) inevitably alters the coupled transport-reaction processes during battery operation in organic electrolytes, leading to more intensive chemo-mechanical instabilities in cathode electrodes, resulting in rapid capacity fade. To validate the hypothesis, we experimentally characterized the reaction-transport processes and governing forces driving the instability of electrode materials in different alkali metal-ion environments. The project had three main tasks. The first one was to investigate intercalation-induced strains and associated stress generation, and their impact on structural deformations in composite cathode electrodes. The second task focused on identifying potential-dependent dynamic changes in the electrode-electrolyte interface in alkali metal ion batteries. The last task was focused on determining how larger alkali metal ions with slower diffusivity affect the transport-mechanics coupling at faster scan rates, compared to smaller ions with faster diffusivity in electrodes. We shortly provided the outcome of each task in the accomplishment section. This project produced 10 peer-reviewed publications (9 research papers and one review manuscript) and supported two Ph.D. students, who graduated from Oklahoma State University.

25 ENERGY STORAGE↗

Toward a better understanding of Ni coarsening in solid oxide cells: NiH on Ni (111) examined at the level of density-functional theory (and KMC)

Ni coarsening in the fuel electrode of solid oxide cells (SOCs) is known to be significantly faster under a humid atmosphere. In this talk, density-functional theory and kinetic Monte Carlo methods are used to explore the hypothesis that the surface diffusion of NiH on Ni may promote Ni coarsening in the SOC operated in electrolysis cell mode. Defining the surface diffusivity as the product of the fractional surface coverage and single-molecule surface diffusivity, the surface diffusivity of NiH on Ni (111) is found to be large enough under a significant overpotential to support the above hypothesis. However, as NiH could dissociate on Ni (111), more work is needed to show that NiH may promote Ni coarsening.

Mantz, Yves↗

Understanding Soil Microbial Sources of Nitrous Acid and their Effect on Carbon-Nitrogen Cycle Interactions

Descriptions of soil emissions of reactive nitrogen (NO y ) in climate models are underdeveloped or non-existent, due to the fact that details of the mechanisms leading to nitrous acid (HONO) and nitrogen di-oxide (NO 2 ) formation in soil are lacking. This represents a major gap in our understanding of a significant land-atmosphere interaction that prevents us from scaling these processes from the laboratory scale to the ecosystem and global scales. There is a critical need to include these mechanisms into climate models since NO y controls the oxidative capacity of the atmosphere and the lifetime of greenhouse gases and the rate of secondary aerosol formation that directly and indirectly affect climate. The first objective of this proposal is to conduct laboratory and field measurements of NO y fluxes from diverse soil types and determine the mechanism of biogenic NO y formation. The working hypothesis based on preliminary data is that soil HONO and NO 2 is ultimately derived from ammonia-oxidizing archaea (AOA) and bacteria (AOB) that are widespread, but whose abundance varies across ecosystems. In the case of NO 2 , reactive oxygen species derived from iron-containing minerals and heterotrophic bacteria drive NO-to-NO 2 conversion. The approach is to link soil fluxes of HONO and NO 2 to AOA, AOB, and other heterotrophs using a combination of laboratory and field experiments, isotopic analysis, and molecular techniques to address how variability in land surfaces and edaphic properties impact emissions. In addition, we will determine the effect of HONO and NO 2 on nitrogen immobilization and the photo-oxidative capacity of soil. The working hypothesis is that HONO uptake in soil will be a source of nitrosonium and hydroxyl radical that will lead to thermal- and photodegradation of soil organic matter to CO 2 and CO, and the incorporation of N in soil organic matter. We will use surface-sensitive mass spectrometry techniques and gas phase detection to study N-immobilization in soil and subsequent enhancements in reactivity that lead to decomposition of organic matter. The results will be used to reduce the uncertainty in projections from the Community Earth System Model (CESM) stemming from inaccurate representations of soil NO y emissions. The proposed research is significant because, in addition to demonstrating new mechanisms of NO y formation and loss, it will be a crucial first step towards modeling the land-atmosphere exchange of HONO and NO 2 in the CESM. Improved model treatment of land-air exchange of NO y is key for understanding feedbacks between human activity and climate, and addressing societal concerns about the fate of N and C emitted to the atmosphere.

54 ENVIRONMENTAL SCIENCES↗

GO Competition Challenge 1 Benchmark Approach and Validation Support

At the outset ARPA-e’s grid optimization competition sought to test a hypothesis that modern nonlinear optimization methods had reached a level of performance and reliability necessary to optimize energy grids using nonlinear power flow equations. The results demonstrated by this project and the other participants in the grid optimization competition have demonstrated beyond any shadow of doubt that this hypothesis is true. This result suggest that the mathematical optimization technology now exists to produce a revolution in power grid optimization software, which would improve the efficiency of energy grid operations to the broad benefit of society.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Prediction and Analysis of Utah FORGE Injection Activities using a Coupled Thermo-hydro-mechanical and Earthquake (THM+E) Modeling Workflow

A coupled thermo-hydro-mechanical (THM) numerical workflow that is capable of modeling seismic slip is critical for the successful development of enhanced geothermal systems (EGS). By integrating key physical processes, this workflow enables accurate simulation of temperature and pressure diffusions, stress changes, and induced seismicity. As a result, it serves as a vital tool for predicting induced seismicity and optimizing reservoir stimulation strategies. The Utah FORGE (Frontier Observatory for Research in Geothermal Energy) project, located near Milford, Utah, is a U.S. Department of Energy initiative aimed at advancing EGS technology. In April 2024, eight new stimulation stages (Stages 3R-10) were conducted in well 16A (injection well) subsequent to the first series of stimulation (Stages 1-3) performed in April, 2022. To monitor the induced seismicity, geophones were deployed in wells 58-32, 56-32, and 78B-32, while fiber optic cables were also installed in wells 16B, 78-32, and 78B-32 to collect microseismic data and detect frac hits Preliminary analyses of microseismic catalogs and fiber optic data suggest that the stimulated fractures in Stages 3R–6 closely align with that generated during Stage 3, indicating that the new stimulations were likely reactivating the previously stimulated fracture. To better understand the underlying process, a comprehensive modeling approach that can accurately capture thermal, hydrological, mechanical, and seismic responses is essential. In this work, we propose and utilize a coupled thermo-hydro-mechanical and earthquake (THM+E) simulation workflow to numerically investigate the stimulation activities on well 16A. The specific objective is to confirm whether the new stimulation stages (Stages 3R–6) reactivated fractures previously stimulated during Stage 3. For this purpose, we perform THM+E simulations individually for Stages 3, 3R, 4, and 5, incorporating the discrete fracture networks (DFNs) created by the plane-fitting technique based on the microseismic catalogs. The simulation workflow consists of two separate models: a THM model and an earthquake model, coupled in a one-way manner. Detailed descriptions of the workflow are provided in Section 3. Simulation results are presented in terms of injection pressure, permeability evolution, and predicted seismic catalogs, which are then compared with field data for further analyses. This report is structured as follows. In Section 2, we present detailed analyses of the field data and propose the hypothesis that the new stimulation stages (Stages 3R–6) were probably reactivating the previously stimulated fractures in Stage 3. In Section 3, we introduce the coupled THM+E workflow and the problem setup to validate our hypothesis, followed by the simulation results for each stage in Section 4. Meanwhile, discussions are included to analyze the model predictions and their comparison with field data. Lastly, we conclude the report and outline future plans in Section 5.

15 GEOTHERMAL ENERGY↗

Examining Ni Coarsening in Solid Oxide Electrolysis Cells by Characterizing NiH on Ni (111) Using a Combined Theoretical Approach

Ni coarsening in the fuel electrode of solid oxide cells (SOCs) is an important degradation mechanism. In this talk, density-functional theory and kinetic Monte Carlo methods are used to explore the hypothesis that the surface diffusion of NiH on Ni may promote Ni coarsening in the SOC operated in electrolysis cell mode. Using both methods and defining the diffusivity as the product of the surface coverage and single-molecule diffusivity, the diffusivity of NiH on Ni (111) is found to be sufficiently large under a significant overpotential to support the above hypothesis. Also, the time between the formation and dissociation of NiH on Ni (111) is predicted to be short at low coverages of H on Ni (111). Thus, significant progress is made toward developing a model of Ni coarsening considering both molecular and dissociated forms of NiH on Ni (111).

density functional theory (DFT)↗

Investigation into the Performance Benefits of Exposing Network Backpressure in UPC++ and GASNet-EX

This document is a brief summary of the research, and supporting development efforts, conducted by the project "Investigation into Improving Dynamic Adaptivity to System-Level Asynchrony in UPC++". We tested the hypothesis "The UPC++ and GASNet-EX runtimes can expose information from the network stack that enables applications to dynamically adapt to congestion, improving total throughput". We present experimental results from both a microbenchmark and an application benchmark that support this hypothesis.

97 MATHEMATICS AND COMPUTING↗

Quantifying Uncertainties in Earth's Energy Budget by Cloud Feedback and Ocean Heat Uptake Using E3SM-Slab Ocean Configurations

In order to improve predictive skills of Earth System Model, we need to better understand processes that control Earth's energy budget via ocean, atmosphere, and cryosphere interactions. Simulated energy budget in comprehensive Earth System Models shows a wide range, leading to large uncertainties in predicting Earth system dynamic and thermodynamic variations and associated social-economic impacts. Uncertainties in cloud feedbacks have been identified as the main cause of the large inter-model spread, but oceanic adjustments, especially those associated with ocean heat uptake (OHU) and the Atlantic Meridional Overturning Circulation (AMOC), also play an important role. In this proposed work, we focus on understanding the individual and combined roles of cloud feedbacks and ocean adjustments on modulating Earth's energy balance. This research is motivated by our overarching hypothesis that oceanic adjustment is a key source of uncertainty, in addition to those associated with the cloud feedbacks; further, the ocean adjustment and associated OHU work through the cloud feedbacks to modulate Earth's energy budget and temperature variations. We test this hypothesis using numerical experiments where we systematically enable and disable cloud feedbacks in conjunction with perturbations to OHU.

58 GEOSCIENCES↗

Potential Applications of Quantum Computing at Los Alamos National Laboratory, v0.3.0

Since the scientific revolution in the 16th and 17th centuries, the process of scientific discovery has followed an iterative feedback process of observation, hypothesis development and testing with physical experiments, which is widely referred to as the scientific method. This process remained largely unchanged until the middle of the 20th century, when the emergence of digital computers empowered scientist to build and inspect detailed simulations of physical phenomena. Over the last century, computational tools have transformed modern approaches to scientific discovery by enabling fast and affordable hypothesis testing before physical experiments are conducted, shown in Figure 1-1. Some notable examples include: global climate forecasts to understand how the environment may change over decades [130]; modeling the behavior of plasma to design fusion reactors [59]; and understanding the behavior of molecules in biological processes [161, 223].

36 MATERIALS SCIENCE↗

Rational Design of Lanmodulin Variants for Size-Based Selectivity of Individual Rare Earth Elements

Rare earth elements (REEs) are essential to modern technologies, yet their high physical and chemical similarity makes separation of individual REEs difficult and environmentally taxing. Metalloproteins offer a promising alternative for selective REE binding, as they tend to have high metal ion affinity and specificity. Lanmodulin (LanM), in particular, has arisen as a potential candidate for REE separation as it exhibits picomolar affinity for elements in the REE family. Prior work has shown that the single point mutation D9N can shift LanM’s preference away from lanthanides toward actinides, motivating efforts to tune selectivity of LanM through targeted mutagenesis. Here, we tested the hypothesis that introducing selective aspartic acid to glutamic acid substitutions in the metal coordinating EF hands of LanM would impose steric constraints that would drive LanM affinity away from larger ions, such as La3+, to smaller ions, such as Y3+. To test this hypothesis, a combination of computational and experimental approaches were employed to evaluate the signal mutations LanM D5E and LanM D3E and the double mutants LanM D1ED5E and LanM D3ED9E. Surprisingly, increasing the number of mutations within the metal center did not enhance affinity for smaller REEs, or decrease affinity for larger ions. Only the single point mutation LanM D5E weakened La3+ binding by one order of magnitude relative to LanM wild type (WT), and pairing it with a second mutation to produce LanM D1ED5E drove La3+ affinity to be stronger than that seen for LanM WT. The D3E mutation alone prevented proper expression and folding, but paring it with D9E to produce LanM D3ED9E rescued expression and yielded La3+ affinities comparable to LanM WT. All variants that expressed (LanM D5E, LanM D1ED5E, LanM D3ED9E) displayed Y3+ affinities comparable to LanM WT. Overall, these results highlight the tunability of LanM’s metal-binding environment but also expose current limitations in predicting structural responses to point mutations within a protein sequence. This work establishes a foundation that can be used for refining computational and experimental strategies to engineer metalloproteins with tailored REE selectivity.

Close, Emily [Pacific Northwest National Laborator↗

Mobilizing Vacuolar Sugar Increases Vegetative Triacylglycerol Accumulation

Photosynthetically derived sugars provide carbon skeletons for metabolism and carbon signals that favor anabolism. The amount of sugar available for fatty acid (FA) and triacylglycerol (TAG) synthesis depends on sugar compartmentation, transport, and demands from competing pathways. We are exploring the influence of sugar partitioning between the vacuole and cytoplasm on FA synthesis in Arabidopsis by building on our previous finding that reduced leaf sugar export in the sucrose-proton symporter2 (suc2) mutant, in combination with impaired starch synthesis in the ADP-glucose pyrophosphorylase (adg1) mutant, accumulates higher sugar levels and increased total FA and TAG compared to the wild type parent. Here we sought to relocalize sugar from the vacuole to the cytoplasm to drive additional FA/TAG synthesis and growth. Arabidopsis suc2 adg1 was therefore crossed with tonoplast monosaccharide transporter mutants tmt1 and tmt2 and overexpression of the sucrose/proton cotransporter SUC4 in which tmt1 tmt2 impairs sugar transport to the vacuole from the cytoplasm and SUC4 overexpression enhances sugar transport in the reverse direction from the vacuole to the cytoplasm. A resulting homozygous suc2 adg1 tmt1 tmt2 SUC4 line was used to test the hypothesis that increased intracellular carbon supply in the form of sugars would increase both FA and TAG accumulation. The data shows that relative to suc2 adg1, suc2 adg1 tmt1 tmt2 SUC4 significantly increases leaf total FA content by 1.29-fold to 10.9% of dry weight and TAG by 2.4-fold to 2.88%, supporting the hypothesis that mobilizing vacuolar sugar is a valid strategy for increasing vegetative oil accumulation.

59 BASIC BIOLOGICAL SCIENCES↗

It takes a village: using a crowdsourced approach to investigate organic matter composition in global rivers through the lens of ecological theory

Though community-based scientific approaches are becoming more common, many scientific efforts are conducted by small groups of researchers that together develop a concept, analyze data, and interpret results that ultimately translate into a publication. Here, we present a community effort that breaks these traditional boundaries of the publication process by engaging the scientific community from initial hypothesis generation to final publication. We leverage community-generated data from the Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) consortium to study organic matter composition through the lens of ecological theory. This community endeavor will use a suite of paired physical and chemical datasets collected from 97 river corridors across the globe. With our first step aimed at ideation, we engaged a community of scientists from 20 countries and 60 institutions, spanning disciplines and career stages by holding a virtual workshop (April 2021). In the workshop, participants generated content for questions, hypotheses, and proposed analyses based on the WHONDRS dataset. These ideation efforts resulted in several narratives investigating different questions led by different teams, which will be the basis for research articles in a Frontiers in Water collection. Currently, the community is collectively analyzing, interpreting, and synthesizing these data that will result in seven crowdsourced articles using a single, existing WHONDRS dataset. The use of a shared dataset across articles not only lowers barriers for broad participation by not requiring generation of new data, but also provides unique opportunities for emergent learning by connecting outcomes across studies. Here we will explain methods used to enable this community endeavor aimed to promote a greater diversity of thinking on river corridor biogeochemistry through community science.

Borton, Mikayla A.↗

Concentration-response gene expression analysis in zebrafish reveals phenotypically-anchored transcriptional responses to retene

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous environmental contaminants and are associated with human disease. Canonically, many PAHs induce toxicity via activation of the aryl hydrocarbon receptor (AHR) pathway. While the interaction between PAHs and the AHR is well-established, understanding which AHR-regulated transcriptional effects directly result in observable phenotypes and which are adaptive or benign is important to better understand PAH toxicity. Retene is a frequently detected PAH in environmental sampling and has been associated with AHR2-dependent developmental toxicity in zebrafish, though its mechanism of toxicity has not been fully elucidated. To interrogate transcriptional changes causally associated with retene toxicity, we conducted whole-animal RNA sequencing at 48 hours post-fertilization after exposure to eight retene concentrations. The concentrations were selected to produce effects ranging from no phenotype to mortality and malformations in 100% of animals at 5 days post-fertilization. We identified a concentration-response relationship between retene teratogenicity and differential gene expression in both number of DEGs and magnitude of expression change. Elevated expression of cyp1a at retene concentrations below the threshold for teratogenicity suggested that while cyp1a expression is a sensitive biomarker of AHR activation, it may be too sensitive to serve as a biomarker of AHR-dependent teratogenicity. Genes differentially expressed at only non-teratogenic concentrations were enriched for transforming growth factor-ß (TGF-ß) signaling pathway disruption while DEGs identified at only teratogenic concentrations were significantly enriched for response to xenobiotic stimulus and reduction-oxidation reaction activity. DEGs which spanned both non-teratogenic and teratogenic concentrations showed similar disrupted biological processes to those unique to teratogenic concentrations, indicating these processes were disrupted at low exposure concentrations. Gene co-expression network analysis identified several gene modules, including those associated with PAHs and AHR2 activation. One, Module 7, was strongly enriched for AHR2-associated genes and contained the strongest responses to retene. Benchmark concentration (BMC) of Module 7 genes identified a median BMC of 7.5 µM, nearly the highest retene concentration with no associated teratogenicity, supporting the hypothesis that Module 7 genes are largely responsible for retene toxicity.

Toxin, Zebrafish, Retene, Transcriptomics, network↗

Adenosine A2A Receptor Up-Regulation Pre-Dates Deficits of Synaptic Plasticity and of Memory in Mice Exposed to Aβ1–42 to Model Early Alzheimer’s Disease

The intracerebroventricular (icv) injection of amyloid peptides (Aβ) models Alzheimer’s disease (AD) in mice, as typified by the onset within 15 days of deficits of memory and of hippocampal long-term potentiation (LTP) that are prevented by the blockade of adenosine A2A receptors (A2AR). Since A2AR overfunction is sufficient to trigger memory deficits, we tested if A2AR were upregulated in hippocampal synapses before the onset of memory deficits to support the hypothesis that A2AR overfunction could be a trigger of AD. Six to eight days after Aβ-icv injection, mice displayed no alterations of hippocampal dependent memory; however, they presented an increased excitability of hippocampal synapses, a slight increase in LTP magnitude in Schaffer fiber-CA1 pyramid synapses and an increased density of A2AR in hippocampal synapses. A2AR blockade with SCH58261 (50 nM) normalized excitability and LTP in hippocampal slices from mice sacrificed 7–8 days after Aβ-icv injection. Fifteen days after Aβ-icv injection, mice displayed evident deficits of hippocampal-dependent memory deterioration, with reduced hippocampal CA1 LTP but no hyperexcitability and a sustained increase in synaptic A2AR, which blockade restored LTP magnitude. This shows that the upregulation of synaptic A2AR precedes the onset of deterioration of memory and of hippocampal synaptic plasticity, supporting the hypothesis that the overfunction of synaptic A2AR could be a trigger of memory deterioration in AD.

Lopes, Cátia R.↗

Joint Detection and Communication over Type-Sensitive Networks

Due to the difficulty of decentralized inference with conditional dependent observations, and motivated by large-scale heterogeneous networks, we formulate a framework for decentralized detection with coupled observations. Each agent has a state, and the empirical distribution of all agents’ states or the type of network dictates the individual agents’ behavior. In particular, agents’ observations depend on both the underlying hypothesis as well as the empirical distribution of the agents’ states. Hence, our framework captures a high degree of coupling, in that an individual agent’s behavior depends on both the underlying hypothesis and the behavior of all other agents in the network. Considering this framework, the method of types, and a series of equicontinuity arguments, we derive the error exponent for the case in which all agents are identical and show that this error exponent depends on only a single empirical distribution. The analysis is extended to the multi-class case, and numerical results with state-dependent agent signaling and state-dependent channels highlight the utility of the proposed framework for analysis of highly coupled environments.

42 ENGINEERING↗

Exploring Whether Super-puffs can be Explained as Ringed Exoplanets

An intriguing, growing class of planets are the “super-puffs,” objects with exceptionally large radii for their masses and thus correspondingly low densities (≲0.3 g cm{sup −3}). Here we consider whether they could have large inferred radii because they are in fact ringed. This would naturally explain why super-puffs have thus far only shown featureless transit spectra. We find that this hypothesis can work in some cases but not all. The close proximity of the super-puffs to their parent stars necessitates rings with a rocky rather than icy composition. This limits the radius of the rings, and makes it challenging to explain the large size of Kepler 51b, 51c, 51d, and 79d unless the rings are composed of porous material. Furthermore, the short tidal locking timescales for Kepler 18d, 223d, and 223e mean that these planets may be spinning too slowly, resulting in a small oblateness and rings that are warped by their parent star. Kepler 87c and 177c have the best chance of being explained by rings. Using transit simulations, we show that testing this hypothesis requires photometry with a precision of somewhere between ∼10 ppm and ∼50 ppm, which roughly scales with the ratio of the planet and star’s radii. We conclude with a note about the recently discovered super-puff HIP 41378f.

79 ASTRONOMY AND ASTROPHYSICS↗