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Excitations in the field-induced quantum spin liquid state of α-RuCl 3

The celebrated Kitaev quantum spin liquid (QSL) is the paradigmatic example of a topological magnet with emergent excitations in the form of Majorana Fermions and gauge fluxes. Upon breaking of time-reversal symmetry, for example in an external magnetic field, these fractionalized quasiparticles acquire non-Abelian exchange statistics, an important ingredient for topologically protected quantum computing. Consequently, there has been enormous interest in exploring possible material realizations of Kitaev physics and several candidate materials have been put forward, recently including α-RuCl 3 . In the absence of a magnetic field this material orders at a finite temperature and exhibits low-energy spin wave excitations. However, at moderate energies, the spectrum is unconventional and the response shows evidence for fractional excitations. Here in this paper, we use time-of-flight inelastic neutron scattering to show that the application of a sufficiently large magnetic field in the honeycomb plane suppresses the magnetic order and the spin waves, leaving a gapped continuum spectrum of magnetic excitations. Our comparisons of the scattering to the available calculations for a Kitaev QSL show that they are consistent with the magnetic field induced QSL phase.

36 MATERIALS SCIENCE↗

Magnetic Navigation for GPS-Denied Airborne Applications

Most current flight systems are dependent on GPS for navigation. Recently, however, navigation in GPS-denied environments has become an area of intensive research. Additional navigation sensor data can be obtained from visual observations (stars or terrain), inertial measurement units, radar, measurements of the local magnetic field, or perhaps even gravity. Absolute and relative positioning via magnetic field measurements have been shown to be viable in many applications including ground navigation, low altitude aircraft flight, and spaceflight. There is greater variability in the magnetic field over shorter distances when flying at low altitude and in ground applications, leading to more accurate positioning. However, ground-based magnetic navigation is often heavily influenced by man-made structures, especially in urban environments. This is not the case for airborne magnetic navigation since the influence of buildings, roads, etc. is negligible for typical aircraft altitudes. For absolute magnetic navigation, the positioning accuracy decreases as altitude increases for a given vehicle velocity, but the observed time variability in the field can be reclaimed by traveling faster through the field. Thus, navigation accuracy becomes a balance of speed and altitude since the higher altitude can be counterbalanced by higher velocity. To understand these effects quantitatively, we explored various techniques to aid a simulated inertial measurement unit with magnetic information. Using a technique known as two-dimensional magnetic map matching, we simulated the performance of airborne magnetic navigation at fixed speed while varying the altitude, flight direction, magnetometer data collection time, reference magnetic map bias error, and type of trajectory (over land or over ocean).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Self-Supplied Liquid Injection Field Desorption/Ionization Ion Source for an Orthogonal Time-of-Flight Instrument

A new implementation of a dedicated ion source for field ionization (FI), field desorption (FD), and liquid injection field desorption/ionization (LIFDI) for the JEOL AccuTOF GC series of orthogonal-acceleration time-of-flight instruments is presented. In contrast to existing implementations, this third-party LIFDI probe and source combination does not require the exchange of the entire ion source comprising ion source block and lens stack to switch from electron ionization (EI) to LIFDI. Rather, the methods may be swapped conveniently by only exchanging the ion source block for a mechanical probe guide and inserting the LIFDI probe in place of the standard direct insertion probe (DIP) via the vacuum lock. Further, this LIFDI setup does not require any changes of the electronics or software of the AccuTOF mass spectrometer because it is self-supplied in terms of power supply, observation optics, and computer control. The setup offers advanced FI/FD/LIFDI control features such as emission-controlled emitter heating current and emitter flash baking during elongated runs as required for gas chromatography-FI-mass spectrometry (MS). The LIFDI source and probe and its operation are reported in detail. FI spectra of the volatile analytes toluene, heptane, and pentafluoroiodobenzene are presented. LIFDI operation is demonstrated for the analysis of the saturated hydrocarbon dotriacontane and the low-mass hydrocarbon polymers polystyrene 484 and polystyrene 1050. Further, the air-sensitive 2nd-generation Hoveyda–Grubbs catalyst is analyzed by LIFDI-MS. For comparison with long-established LIFDI instrumentation, some of the spectra obtained with the new setup are also compared with those from a double-focusing magnetic sector instrument. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope

From neutron user principal investigator: We kindly request the public release of three neutron imaging datasets through ONCat. All datasets were collected from two forensic specimens, B12W and M8N, sectioned from zinc-filled steel-wire sockets recovered from the collapsed Arecibo Telescope. The dataset titled “Neutron radiographs of B12W and M8N socket sections of the Arecibo telescope” contains normalized two-dimensional (2D) neutron radiographs of the specimens, showing the geometry and spatial distribution of the steel wires embedded within the zinc matrix, as well as internal features such as voids and cracks. The dataset titled “Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope” contains normalized 2D neutron projection images acquired over a range of specimen rotation angles for one selected region of each specimen. These projection images were used to reconstruct three-dimensional (3D) tomographic volumes that reveal the embedded-wire geometry and internal defects. The dataset titled “Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope” contains six time-of-flight (TOF) neutron imaging datasets, three from each specimen, acquired at regions of interest selected based on the radiographs. The spatially resolved 2D TOF images show the zinc matrix and embedded steel wires, and the wavelength-dependent neutron transmission data were used to characterize crystallographic texture within the zinc. All components and their condition are in the public domain as they are the property of the National Science Foundation (NSF). The neutron imaging data, part geometries, and detailed forensic information have been widely published in the Arecibo Telescope Collapse Forensic Report by Thornton Tomasetti Engineers and others (NASA report and NASEM report).

Bilheux, Hassina↗

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↗

Integrating ytopt and libEnsemble to autotune OpenMC

Ytopt is a Python machine-learning-based autotuning software package developed within the ECP PROTEAS-TUNE project. The ytopt software adopts an asynchronous search framework that consists of sampling a small number of input parameter configurations and progressively fitting a surrogate model over the input-output space until exhausting the user-defined maximum number of evaluations or the wall-clock time. libEnsemble is a Python toolkit for coordinating workflows of asynchronous and dynamic ensembles of calculations across massively parallel resources developed within the ECP PETSc/TAO project. libEnsemble helps users take advantage of massively parallel resources to solve design, decision, and inference problems and expands the class of problems that can benefit from increased parallelism. In this paper we present our methodology and framework to integrate ytopt and libEnsemble to take advantage of massively parallel resources to accelerate the autotuning process. Specifically, we focus on using the proposed framework to autotune the ECP ExaSMR application OpenMC, an open source Monte Carlo particle transport code. OpenMC has seven tunable parameters some of which have large ranges such as the number of particles in-flight, which is in the range of 100,000 to 8 million, with its default setting of 1 million. Setting the proper combination of these parameter values to achieve the best performance is extremely time-consuming. Therefore, we apply the proposed framework to autotune the MPI/OpenMP offload version of OpenMC based on a user-defined metric such as the figure of merit (FoM) (particles/s) or energy efficiency energy-delay product (EDP) on Crusher at Oak Ridge Leadership Computing Facility. In conclusion, the experimental results show that we achieve the improvement up to 29.49% in FoM and up to 30.44% in EDP.

Autotuning↗

Robustness to hydrodynamic instabilities in indirectly driven layered capsule implosions

Here, we report on a high convergence ratio liquid layer capsule implosion performed on the National Ignition Facility and contrast it to two previously reported layered implosions, in order to better understand how the capsule design impacts the hydrodynamic stability properties of implosions. Three implosions were performed with similar convergence ratios, fuel entropy, in-flight aspect ratios, and unablated shell mass; these qualities are important for determining hydrodynamic stability. Nevertheless, while two of these implosions exhibited robustness to asymmetries, including our recent experiment that had abnormally large amplitude long-wavelength capsule asymmetries, and produced more than 80% or the yield predicted by one-dimensional (1D) simulations, which do not account for the impacts of hydrodynamic instabilities, the third implosion produced only 14% of the yield from a 1D simulation. We perform a detailed computational analysis of these three shots, which suggests that the combination of several large asymmetry seeds result in the significantly degraded performance: a large 30 μm fill tube, the presence of a microstructure in the high density carbon ablator, and a higher level of drive asymmetry. This indicates that while it is possible to stabilize a high convergence ratio implosion through various means, the factors that determine stability cannot be considered independently. Furthermore, when these asymmetries are combined in 2D simulations, they can exhibit destructive interference and underpredict the yield degradation compared to experiment and three-dimensional simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A probabilistic graphical model foundation for enabling predictive digital twins at scale

A unifying mathematical formulation is needed to move from one-off digital twins built through custom implementations to robust digital twin implementations at scale. This work proposes a probabilistic graphical model as a formal mathematical representation of a digital twin and its associated physical asset. We create an abstraction of the asset–twin system as a set of coupled dynamical systems, evolving over time through their respective state spaces and interacting via observed data and control inputs. The formal definition of this coupled system as a probabilistic graphical model enables us to draw upon well-established theory and methods from Bayesian statistics, dynamical systems and control theory. The declarative and general nature of the proposed digital twin model make it rigorous yet flexible, enabling its application at scale in a diverse range of application areas. Here, we demonstrate how the model is instantiated to enable a structural digital twin of an unmanned aerial vehicle (UAV). The digital twin is calibrated using experimental data from a physical UAV asset. Its use in dynamic decision-making is then illustrated in a synthetic example where the UAV undergoes an in-flight damage event and the digital twin is dynamically updated using sensor data. The graphical model foundation ensures that the digital twin calibration and updating process is principled, unified and able to scale to an entire fleet of digital twins.

42 ENGINEERING↗

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C 12 H 26 )

In this paper, we investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane—including radicals and thermally labile closed-shell species—were probed in experiments, which effectively exclude mass growth processes. A total of 15 different products were identified, such as molecular hydrogen (H 2 ), C2 to C7 1-alkenes [ethylene (C 2 H 4 ) to 1-heptene (C 7 H 14 )], C1–C3 radicals [methyl (CH 3 ), ethyl (C 2 H 5 ), allyl (C 3 H 5 )], small C1–C3 hydrocarbons [acetylene (C 2 H 2 ), allene (C 3 H 4 ), methylacetylene (C 3 H 4 )], as well as the reaction products [1,3-butadiene (C 4 H 6 ), 2-butene (C 4 H 8 )] attributed to higher-order processes. Electronic structure calculations carried out at the G3(CCSD,MP2)//B3LYP/6-311G(d,p) level of theory combined with RRKM/master equation of rate constants for relevant reaction steps showed that n-dodecane decomposes initially by a nonterminal C–C bond cleavage and producing a mixture of alkyl radicals from ethyl to decyl with approximately equal branching ratios. The alkyl radicals appear to be unstable under the experimental conditions and to rapidly dissociate either directly by C–C bond β-scission to produce ethylene (C 2 H 4 ) plus a smaller 1-alkyl radical with the number of carbon atoms diminished by two or via 1,5-, 1,6-, or 1,7- 1,4-, 1,9-, or 1,8-H shifts followed by C–C β-scission producing alkenes from propene to 1-nonene together with smaller 1-alkyl radicals. The stability and hence the branching ratios of higher alkenes decrease as temperature increases. The C–C β-scission continues all the way to the propyl radical (C 3 H 7 ), which dissociates to methyl (CH 3 ) plus ethylene (C 2 H 4 ). Finally, in addition, at higher temperatures, another mechanism can contribute, in which hydrogen atoms abstract hydrogen from C 12 H 26 producing various n-dodecyl radicals and these radicals then decompose by C–C bond β-scission to C3 to C11 alkenes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Clustering Acoustic Background Noise in the Stratosphere Using Machine Learning

Infrasound, characterized by low-frequency sound inaudible to humans (<20 Hz), emanates from natural and anthropogenic sources. Its efficacy for monitoring phenomena necessitates robust sensing networks. Traditional ground-based infrasound sensors have limitations due to atmospheric dynamics and noise interference. Balloon-bore sensors have emerged as an alternative, offering reduced noise and improved capabilities. This study bridges clustering algorithms with balloon borne infrasound data, a domain yet to be explored. Employing K-Means, DBSCAN, and GMM algorithms on normalized and reshaped data and only normalized data from a New Zealand-based NASA balloon flight, insights into background noise at stratospheric altitudes were revealed. Despite challenges arising from distinguishing signals amid unique background noise, this research provides vital reference material for noise analysis and calibration. Beyond infrasound event capture, the dataset enriches comprehension of background noise characteristics in the southern hemisphere.

47 OTHER INSTRUMENTATION↗

A Generalized Grain-Scale Model for the Non-Plasma and Plasma-Assisted Hydrogen Direct Reduction of Iron Ore

Direct Reduction of Iron ore using hydrogen (H-DRI) is a promising pathway towards efficient steelmaking and accurate predictive models are a necessity for scale-up and optimization of this technology. However, accurate models of this process remain limited because existing models oversimplify grain-scale phenomena, such as nonlinearity inside grain, self-sufficient porosity, surface reactions, and the role of plasma species. These phenomena are important for flash steelmaking and plasma-assisted H-DRI processes. To address this need, we present a phenomenological model for simulating H-DRI at the scale of a single micron-sized grain of the iron ore. We call this the Transient Reactive Grain Model (TRGM). TRGM incorporates key physical process: gas species transport, a chemical kinetics of material conversion, nanopore structural evolution and, adsorption-desorption surface kinetics at the reactive nanopore surface. The important contribution of this work is that the model provides a dependence on different reductant species, specifically hydrogen atoms versus molecules, so that role of hydrogen plasma reduction can be clarified compared to the use of pure hydrogen gas reduction. TRGM predictions agree well with experimental data for both molecular H2 reduction of Fe2O3 and plasma hydrogen reduction of Fe3O4. Results reveal species concentration gradients with a diffuse reaction zone, and enhanced hydrogen diffusion at the grain outer surface due to evolving porosity. These findings challenge common assumptions in existing models, including sharp reaction fronts, quasi-steady diffusion and kinetics, and the neglect of surface chemistry. As a generalized grain-scale model for H-DRI processes, TRGM has practical applications in flash steelmaking and in-flight reduction using both molecular and plasma hydrogen.

08 HYDROGEN↗

Incoherent range-based holography of far-distant objects using LIDAR

Los Alamos National Laboratory has developed an incoherent, long-range, sub-centimeter resolution (LIDAR) with which we achieve centimeter-scale reflection holography at extremely long ranges. The system consists of a pulsed laser and photon-counting receiver. This combination yields round-trip time of flight data to illuminate parts of the object of interest. The aggregation of these data for many LIDAR pulses yields a plot with a range on the X axis and reflectance on the Y axis, which we refer to as a range profile. Observing that the range profile is a projection of the reflection map of the object onto the view vector, we collect profiles from a variety of viewing angles and invert these data to form an image. We adapt imaging algorithms from the field of computer aided tomography to suit our application and present results from imaging demonstrations at a 10 km range.

Hoffmann, Mitchell P. (ORCID:0000000170551324)↗

Hybrid manufacturing by additive friction stir deposition, metrology, CNC machining, and microstructure analysis

Aerospace flight panels must provide high strength with low mass. For aluminum panels, it is common practice to begin with a wrought plate and remove the majority of the material to attain the desired structure, comprising a thinner plate with the desired pattern of reinforcement ribs. As an alternative, this study implements hybrid manufacturing, where aluminum is first deposited on a baseplate only at the rib locations using additive friction stir deposition (AFSD). Structured light scanning is then used to measure the printed geometry. This geometry is finally used as the stock model for computer numerical control (CNC) machining. This paper details the hybrid manufacturing process that consists of: AFSD to print the preform, structured light scanning to generate the stock model and tool path, three-axis CNC machining, and post-process measurements for part geometry and microstructure.

42 ENGINEERING↗

A New Method for High Resolution Surface Change Detection: Data Collection and Validation of Measurements from UAS at the Nevada National Security Site, Nevada, USA

The use of uncrewed aerial systems (UAS) increases the opportunities for detecting surface changes in remote areas and in challenging terrain. Detecting surface topographic changes offers an important constraint for understanding earthquake damage, groundwater depletion, effects of mining, and other events. For these purposes, changes on the order of 5–10 cm are readily detected, but sometimes it is necessary to detect smaller changes. An example is the surface changes that result from underground explosions, which can be as small as 3 cm. Previous studies that described change detection methodologies were generally not aimed at detecting sub-5-cm changes. Additionally, studies focused on high-fidelity accuracy were either computationally modeled or did not fully provide the necessary examples to highlight the usability of these workflows. Detecting changes at this threshold may be critical in certain applications, such as global security research and monitoring for high-consequence natural hazards, including landslides. Here we provide a detailed description of the methodology we used to detect 2–3 cm changes in an important applied research setting—surface changes related to underground explosions. This methodology improves the accuracy of change detection data collection and analysis through the optimization of pre-field planning, surveying, flight operations, and post-processing the collected data, all of which are critical to obtaining the highest output data resolution possible. We applied this methodology to a field study location, collecting 1.4 Tb of images over the course of 30 flights, and location data for 239 ground control points (GCPs). We independently verified changes with orthoimagery, and found that structure-from-motion, software-reported root mean square errors (RMSEs) for both control and check points underestimated the actual error. We found that 3 cm changes are detectable with this methodology, thereby improving our knowledge of a rock’s response to underground explosions.

47 OTHER INSTRUMENTATION↗

Plotting XPS Narrow Scans (and other Data) with MATLAB’s Powerful Plotting Capabilities, 2. An Introduction to Handle Graphics

The graphical representation of numerical data plays a vital role in chemistry, materials science, and every other scientific field. No matter how good your results are, poorly represented data can ultimately make your work confusing. Indeed, with an increase in the amount of data that is being gathered, e.g., by the Materials Genome Initiative, or in X-ray photoelectron spectroscopy (XPS) or time-of-flight secondary ion mass spectrometry (ToF-SIMS) depth profiles, the importance of effectively representing data has increased. Good figures also matter because many researchers will not look at more than the title, abstract, and perhaps a few key figures from a paper.

42 ENGINEERING↗

AI Improves the Accuracy, Reliability, and Economic Value of Continental‐Scale Flood Predictions

Accurate flood early warnings are critical to minimize damage and loss of life. Current large‐scale operational forecasting systems, however, have limited accuracy, description of uncertainty, and computational efficiency. While Artificial intelligence (AI) can address these limitations in principle, the accuracy and reliability of AI forecasts have thus far proven insufficient. Here we present a novel hybrid framework that integrates AI‐based machinery termed Errorcastnet (ECN) with the National Water Model (NWM) to showcase the potential of ensemble AI flood forecasts over the contiguous U.S. ECN boosts prediction accuracy four‐ to six‐fold across lead times of 1–10 days, while providing uncertainty quantification. It also outperforms Google's state‐of‐the‐art global AI model. ECN‐based forecasts offer superior economic value (up to four‐fold) for decision‐making as compared to those from NWM alone. ECN performs well in varied ecoregions, physiography, and land management conditions. The framework is computationally efficient, enabling national‐scale ensemble forecasts in minutes.

artificial intelligence↗

Estimation of the Magnetic Flux Emergence Rate in the Quiet Sun from Sunrise Data

Small-scale internetwork (IN) features are thought to be the major source of fresh magnetic flux in the quiet Sun. During its first science flight in 2009, the balloon-borne observatory Sunrise captured images of the magnetic fields in the quiet Sun at a high spatial resolution. Using these data we measure the rate at which the IN features bring magnetic flux to the solar surface. In a previous paper it was found that the lowest magnetic flux in small-scale features detected using the Sunrise observations is 9 × 10{sup 14} Mx. This is nearly an order of magnitude smaller than the smallest fluxes of features detected in observations from the Hinode satellite. In this paper, we compute the flux emergence rate (FER) by accounting for such small fluxes, which was not possible before Sunrise. By tracking the features with fluxes in the range 10{sup 15}--10{sup 18} Mx, we measure an FER of 1100 Mx cm{sup −2} day{sup −1}. The smaller features with fluxes ⩽10{sup 16} Mx are found to be the dominant contributors to the solar magnetic flux. The FER found here is an order of magnitude higher than the rate from Hinode, obtained with a similar feature tracking technique. A wider comparison with the literature shows, however, that the exact technique of determining the rate of the appearance of new flux can lead to results that differ by up to two orders of magnitude, even when applied to similar data. The causes of this discrepancy are discussed and first qualitative explanations proposed.

79 ASTRONOMY AND ASTROPHYSICS↗