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At least 1,711 records · Page 95

Transverse Mode Dynamics of VCSELs Undergoing Current Modulation

Transverse mode dynamics of a 20-micron-diameter vertical-cavity surface-emitting laser (VCSEL) undergoing gain switching by deep current modulation is studied numerically. The direct current (dc) level is set slightly below threshold and is modulated by a large alternating current (ac). The resulting optical pulse train and transverse-mode patterns are obtained numerically. The ac frequency is varied from 2.5 GHz to 10 GHz, and the ac amplitude is varied from one-half to four times that of the dc level. At high modulation frequencies, a regular pulse train is not generated unless the ac amplitude is large enough. At all modulation frequencies, the transverse spatial profile switches from single-mode to multiple-mode pattern as the ac pumping level is increased. Optical pulse widths vary in the range 5-30 ps. with the pulse width decreasing when either the frequency is increased or the ac amplitude is decreased. The numerical modeling uses an approximation form of the semiconductor Maxwell-Bloch equations. Temporal evolution of the spatial profiles of the laser (and of carrier density) is determined without any assumptions about the type or number of modes. Keywords: VCSELs, current modulation, gain switching, transverse mode dynamics, computational modeling

Goorjian, Peter M.↗

Effects of low-frequency voltage on nonlinear standing wave excitation, plasma uniformity, and ion dynamics in dual-frequency asymmetric capacitive discharges

Abstract It is known that in very-high-frequency (VHF) capacitively coupled plasmas, the higher harmonics generated by nonlinear sheath motion can enhance the standing wave effect (SWE), which can lead to center-peaked plasma density profiles. In this work, an improved nonlinear electromagnetic model incorporating a transmission line model, an electron momentum balance model, a bulk plasma model, a collisionless nonlinear numerical sheath model, and an ion Monte-Carlo collision (MCC) model is developed to study the effects of low-frequency (LF) voltage V L on the nonlinear standing wave excitation, plasma uniformity, and ion energy and angular distribution functions (IEDFs and IADFs) in dual-frequency (DF) asymmetric capacitive argon discharges at relatively low pressure of 3 Pa. The plasma diffusion in the radial direction and ion dynamics within the LF oscillating sheath are self-consistently considered. The LF voltage V L at 2 MHz varies from 0 to 700 V while the HF voltage V H at 60 MHz is fixed at 100 V. Simulation results indicate that without the addition of an LF source (i.e. V L = 0 V), there are a considerable number of high-order harmonics with short wavelengths, leading to significant SWE and central peak in the radial plasma density profile. Nevertheless, the high-order harmonic excitations tend to be weakened and merely occur around the phase of the full LF sheath collapse due to a shorter characteristic damping time of the surface waves as V L increases. This, combined with increased surface wavelengths of both the driving frequency and the higher harmonics at a higher V L , leads to suppressed standing waves and improved plasma uniformity. Meanwhile, the simulations show that both the low and the high energy peaks of IEDF move towards higher energies, and the energy peak separation width ΔEbecomes wider with the increase of V L . The IEDF at the radial center of the powered electrode exhibits a broader ΔEthan that at the edge. For the IADF, an increased V L results in more ions incident on the electrode with a smaller deflection angle. Because of a thinner sheath and a higher sheath voltage at the electrode center, the peak value of IADF at the electrode center is greater than that at the edge.

Physics↗

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile

Permeation of small molecules across cell membranes is a ubiquitous process in biology and is dependent on the principles of physical chemistry at the molecular level. Here we use atomistic molecular dynamics simulations to calculate the free energy of permeation of a range of small molecules through a model of the outer membrane of Escherichia coli, an archetypical Gram-negative bacterium. The model membrane contains lipopolysaccharide (LPS) molecules in the outer leaflet and phospholipids in the inner leaflet. Our results show that the energetic barriers to permeation through the two leaflets of the membrane are distinctly asymmetric; the LPS headgroups provide a less energetically favorable environment for organic compounds than do phospholipids. In summary, we provide the first reported estimates of the relative free energies associated with the different chemical environments experienced by solutes as they attempt to cross the outer membrane of a Gram-negative bacterium. Furthermore, these results provide key insights for the development of novel antibiotics that target these bacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinematics and dynamics of the Uranian rings

The self-gravity model of apse alignment was tested by comparing its predictions about structure within the epsilon ring with an extensive set of observed occultation profiles covering a wide range of ring longitudes. The self-gravity model as presently constructed is inconsistent with the observations. The Lindblad resonance survey and Shepherd satellite ring perturbation are discussed. The kinematic model of the Uranian ring orbit was enhanced to accommodate Voyager observations as well as ground-based occultation observations.

French, Richard G.↗

Estimation of Lower-Body Kinetics from Loading Profile and Kinematics Alone, Without Measured Ground Reaction Forces

Biomechanical models of human motion can estimate kinetic outcomes, such as joint moments, joint forces and muscle forces. Typically, one performs an inverse dynamics (ID) analysis to compute joint moments from joint angles and measured external forces. Sometimes it is impractical to measure ground reaction forces and moments (GRF&M). We devised an empirical method for performing ID analysis of resistance exercises without measured GRF&M. The method solves the multibody dynamics equations of motion with four key assumptions about the GRF&M that reduce the number of unknowns. The assumptions are 1) negligible ground reaction moments, 2) fixed lateral/medial location of the center of pressure (COP), 3) equal fore/aft location of the COP between the feet, and 4) constant angle of the GRF vector relative to the vertical axis in the frontal plane. We used evaluation trials from a spaceflight countermeasure resistance training device to test this approach. Four participants performed squat and deadlift exercises at various loads. We compared results from traditional ID analysis to results without measured GRF&M using our method. We found that joint moment trajectories in the sagittal plane were qualitatively similar in shape between the two methods, and the amount of root mean squared error (RMSE), measured by difference in joint moment impulse, was typically under 10 percent. Non-sagittal joint moment trajectories, which are much lower in overall magnitude, were not qualitatively similar in shape between the two methods. Non-sagittal moments displayed much higher RMSE, with typical values well over 50 percent. These findings were further supported by validation metrics (Sprague and Geers' P and M metrics, Pearson's r correlation coefficient). Based on these findings, we concluded that useful kinetic results are obtained from ID analysis of squat and deadlift exercises, even when GRF&M are not measured, as long as the outcomes of interest lie in the sagittal plane.

computational modeling↗

Modeling the Potential Impact of Storage on the US Power Sector in a Multisector Dynamic Context

The electric power sector is expected to grow in size, importance, and complexity around the world as economies expand and electric supply technologies and demand patterns evolve in significant ways. At the same time the electric power sector may see substantial increases in VRE generating technologies which can add variability and uncertainty to the diurnal and seasonal profile of electric supply. With these forces in play, the emergence of modular, flexible electricity storage technologies may have profound impacts on the operation of electric power systems. Here we reduce a storage modeling gap in MSD models by incorporating grid-based electricity storage into the electric sector dynamics of the Global Change Analysis Model-USA (GCAM-USA) with improved power sector representation. We find a potentially significant role for storage technologies in the future of the U.S. power system, with storage capacity ranging from 7.7 to 14.7 GW in 2050 and 13.9 to 31.6 GW in 2100 across several techno-economic scenarios. We also find that storage can help to smooth variability in residual load arising from evolving electricity demands and the introduction of high shares of VRE to the electric grid. This reduces reliance on high-cost peaking generators, improves system-wide capacity factors, and limits curtailment of VRE.

Patel, Pralit L.↗

Testing X-ray measurements of galaxy cluster outskirts with cosmological simulations

The study of galaxy cluster outskirts has emerged as one of the new frontiers in extragalactic astrophysics and cosmology with the advent of new observations in X-ray and microwave. However, the thermodynamic properties and chemical enrichment of this diffuse and azimuthally asymmetric component of the intracluster medium (ICM) are still not well understood. This work, for the first time, systematically explores potential observational biases in these regions. To assess X-ray measurements of galaxy cluster properties at large radii (>R {sub 500c}), we use mock Chandra analyses of cosmological galaxy cluster simulations. The pipeline is identical to that used for Chandra observations, but the biases discussed in this paper are relevant for all X-ray observations outside of R {sub 500c}. We find the following from our analysis: (1) filament regions can contribute as much as 50% at R {sub 200c} to the emission measure; (2) X-ray temperatures and metal abundances from model fitted mock X-ray spectra in a multi-temperature ICM respectively vary to the level of 10% and 50%; (3) resulting density profiles vary to within 10% out to R {sub 200c}, and gas mass, total mass, and baryon fractions all vary to within a few percent; (4) the bias from a metal abundance extrapolated a factor of five higher than the true metal abundance results in total mass measurements biased high by 20% and total gas measurements biased low by 10%; and (5) differences in projection and dynamical state of a cluster can lead to gas density slope measurements that differ by a factor of 15% and 30%, respectively. The presented results can partially account for some of the recent gas profile measurements in cluster outskirts by, e.g., Suzaku. Our findings are pertinent to future X-ray cosmological constraints from cluster outskirts, which are least affected by non-gravitational gas physics, as well as to measurements probing gas properties in filamentary structures.

79 ASTRONOMY AND ASTROPHYSICS↗

Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes

Microscopic structure and dynamics of water and lipids in a fully hydrated dimyristoylphosphatidylcholine phospholipid lipid bilayer membrane in the liquid-crystalline phase have been analyzed with all-atom molecular dynamics simulations based on the recently parameterized CHARMM36 force field. The diffusive dynamics of the membrane lipids and of its hydration water, their reorientational motions as well as their corresponding spectral densities, related to the absorption of radiation, have been considered for the first time using the present force field. In addition, structural properties such as density and pressure profiles, a deuterium-order parameter, surface tension, and the extent of water penetration in the membrane have been analyzed. Molecular self-diffusion, reorientational motions, and spectral densities of atomic species reveal a variety of time scales playing a role in membrane dynamics. The mechanisms of lipid motion strongly depend on the time scale considered, from fast ballistic translation at the scale of picoseconds (effective diffusion coefficients of the order of 10{sup −5} cm{sup 2}/s) to diffusive flow of a few lipids forming nanodomains at the scale of hundreds of nanoseconds (diffusion coefficients of the order of 10{sup −8} cm{sup 2}/s). In the intermediate regime of sub-diffusion, collisions with nearest neighbors prevent the lipids to achieve full diffusion. Lipid reorientations along selected directions agree well with reported nuclear magnetic resonance data and indicate two different time scales, one about 1 ns and a second one in the range of 2–8 ns. We associated the two time scales of reorientational motions with angular distributions of selected vectors. Calculated spectral densities corresponding to lipid and water reveal an overall good qualitative agreement with Fourier transform infrared spectroscopy experiments. Our simulations indicate a blue-shift of the low frequency spectral bands of hydration water as a result of its interaction with lipids. We have thoroughly analyzed the physical meaning of all spectral features from lipid atomic sites and correlated them with experimental data. Our findings include a “wagging of the tails” frequency around 30 cm{sup −1}, which essentially corresponds to motions of the tail-group along the instantaneous plane formed by the two lipid tails, i.e., in-plane oscillations are clearly of bigger importance than those along the normal-to-the plane direction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Route-Optimized Energy Management of Connected and Automated Multi-Mode Plug-In Hybrid Electric Vehicle Using Dynamic Programming

This paper presents a methodology to optimize the blending of charge-depleting (CD) and charge-sustaining (CS) modes in a multi-mode plug-in hybrid electric vehicle (PHEV) that reduces overall energy consumption when the selected route cannot be completely driven in all-electric mode. The PHEV used in this investigation is the second-generation Chevrolet Volt and as many as four instrumented vehicles were utilized simultaneously on road to acquire validation data. The optimization method used is dynamic programming (DP) paired with a reduced-order powertrain model to enable onboard embedded controller compatibility and computational efficiency in optimally blending CD, CS modes over the entire drive route. The objective of the optimizer is to enable future Connected and Automated Vehicles (CAVs) to best utilize onboard energy for minimum overall energy consumption based on speed and elevation profile information from Intelligent Transportation Systems (ITS), Internet of Things (IoT), High-definition Mapping, and onboard sensing technologies. Emphasis is placed on runtime minimization to quickly react and plan an optimal mode scheme in highly dynamic road conditions with minimal computational resources. On-road performance of the optimizer paired with automated CD and CS mode selection is evaluated on a fleet of four instrumented Chevrolet Volts in a variety of driving scenarios. Here, the results indicate variable energy savings depending on the drive route and initial battery SOC with potential ranging between 2 to 12% and less than 7 seconds initial optimization for a 24-mile drive cycle.

33 ADVANCED PROPULSION SYSTEMS↗

The kinetics and dynamics of the coma of Halley's comet

This grant to the University of Michigan supported the efforts of Michael R. Combi to serve as a co-investigator in collaboration with a larger effort by the principal investigator, William Smyth of Atmospheric and Environmental Research, Inc. The overall objective of this project was to analyze in a self-consistent manner unique optical O((sup 1)D) and NH2 ultra-high resolution line profile data of excellent quality and other supporting lower-resolution spectral data for the coma of comet P/Halley by using highly developed and physically-based cometary coma models in order to determine and explain in terms of physical processes the actual dynamics and photochemical kinetics that occur in the coma. The justification for this work is that it provides a valuable and underlying physical base from which to interpret significantly different types of coma observations in a self-consistent manner and hence bring into agreement (or avoid) apparent inconsistencies that arise from non-physically based interpretations. The level of effort for the Michigan component amounted to less than three person-months over a planned period of three years. The period had been extended at no extra cost to four years because the Michigan grant and the AER contract did not have coincident time periods. An effort of somewhat larger scope was undertaken by the PI. The importance of the O((sup 1)D) profiles is that they provide a direct trace of the water distribution in comets. The line profile shape is produced by the convolution of the outflow velocity and thermal dispersion of the parent water molecules with the photokinetic ejection of the oxygen atoms upon photodissociation of the parent water molecules. Our understanding of the NH2 and its precursor ammonia are important for comet-to-comet composition variations as they relate to the cosmo-chemistry of the early solar nebula. Modeling of the distribution of NH2 is necessary in order to infer the ammonia production rates from NH2 observations.

Combi, Michael R.↗

Time-Resolved Thomson Scattering on Gas-Puff Z-Pinch Plasmas at Pinch Time

The conditions and dynamics of neon gas puff Z-pinch plasmas at pinch time are studied on a pulsed power generator with a current rise time of approximately 200-ns and 0.9-mA peak current. Radial tailoring of the gas puff massdensity profile using a triple-nozzle coaxial valve (two annular gas liners and a central jet) allows production of both more stable and less stable (with regard to the magneto-Rayleigh– Taylor instability) Z-pinch implosions. A 526.5-nm, 10-J Thomson scattering diagnostic laser enables probing of the flow dynamics and plasma conditions of these implosions with both spatial and temporal resolutions. The 2.2-ns laser pulse scatters from the plasma electrons and is carried by one optical fiber to a visible light streak camera, and by a bundle of optical fibers to a time-gated camera, both after spectral dispersion by 750-mm spectrometers. The streak camera, with a 10-ns full streak time, provides subnanosecond resolution of the evolution of the pinch plasma parameters through stagnation. The timegated camera provides spatially resolved spectra (across a field of view of 6.1 mm) at the same time as the streak. Scattering spectra suggest that temperatures are high at stagnation, with the ion temperature as much as three times higher than the electron temperature. Furthermore, we consider the possibility of nonthermal explanations for the broad scattering spectra and high effective ion temperature, including collisionality, implosion velocity distributions (velocity gradients), and small-scale hydrodynamic motion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Long-lived coherence in pentafluorobenzene as a probe of ππ{sup *} – πσ{sup *} vibronic coupling

The dynamics of pentafluorobenzene after femtosecond laser excitation to the optically bright ππ{sup *} first excited electronic state have been investigated by femtosecond time-resolved time-of-flight mass spectrometry and femtosecond time-resolved photoelectron imaging spectroscopy. The observed temporal profiles exhibit a bi-exponential decay behavior with a superimposed, long-lived, large-amplitude oscillation with a frequency of ν{sub osc} = 78–74 cm{sup −1} and a damping time of τ{sub D} = 5–2 ps. On the basis of electronic structure and quantum dynamics calculations, the oscillations have been shown to arise due to vibronic coupling between the optically bright ππ{sup *} state and the energetically close-lying optically dark πσ{sup *} state. The coupling leads to a pronounced double-well character of the lowest excited adiabatic potential energy surface along several out-of-plane modes of b{sub 1} symmetry. The optical electronic excitation initiates periodic wavepacket motion along these modes. In the out-of-plane distorted molecular configuration, the excited state acquires substantial πσ{sup *} character, thus modulating the ionization probability. The photoelectron spectra and the anisotropy of their angular distribution confirm the periodically changing electronic character. The ionizing probe laser pulse directly maps the coupled electron-nuclear motion into the observed signal oscillations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Power-Law Entanglement and Hilbert Space Fragmentation in Nonreciprocal Quantum Circuits

Quantum circuits utilizing measurement to evolve a quantum wave function offer a new and rich playground to engineer unconventional entanglement dynamics. Here, in this work, we introduce a hybrid, nonreciprocal setup featuring a quantum circuit, whose updates are conditioned on the state of a classical dynamical agent. In our example the circuit is represented by a Majorana quantum chain controlled by a classical N-state Potts chain undergoing pair flips. The local orientation of the classical spins controls whether randomly drawn local measurements on the quantum chain are allowed or not. This imposes a dynamical kinetic constraint on the entanglement growth, described by the transfer matrix of an N-colored loop model. It yields an equivalent description of the circuit by an SU(N)-symmetric Temperley-Lieb Hamiltonian or by a kinetically constrained surface growth model for an N-component height field. For N = 2, we find a diffusive growth of the half-chain entanglement toward a stationary profile S(L) ~ L 1/2 for L sites. For N ≥ 3, the kinetic constraints impose Hilbert space fragmentation, yielding subdiffusive growth toward S(L) ~ L 0.57 . This showcases how the control by a classical dynamical agent can enrich the entanglement dynamics in quantum circuits, paving a route toward novel entanglement dynamics in nonreciprocal hybrid circuit architectures.

1-dimensional spin chains↗

Parameterization of Vertical Cloud Distribution from C3M and MERRA Data Using ML Method

Clouds play a key role in regulating the hydrological cycle and the Earth's radiative energy budget. However, global climate models (GCMs) with a horizontal grid spacing on the order of 100 km have limitations in representing sub-grid cloud dynamics with spatial scales on the order of 1 km, leading to potential uncertainties in cloud radiative feedback on the global scale. In our research, we will leverage the capabilities of Deep Machine Learning (DML) methods to construct parameterizations of sub-grid volumetric cloud fraction (VCF), which is the frequency of occurrence on a grid volume accumulated in the horizontal and vertical directions. Our investigation delves into the intricate relationship between VCF obtained from the NASA CALIPSO-CloudSat-CERES-MODIS (CCCM) satellite observation data and 3-D MERRA-2 reanalysis meteorological profiling data (e.g., wind, relative humidity, temperature). Through a comprehensive one-year data training utilizing the Sequence to Sequence DML method, we have successfully disentangled the complicated cloud formation dynamics across diverse meteorological conditions through a day-to-day analysis framework. Preliminary findings reveal promising statistical agreements in geographical and vertical distributions and seasonal variations of volumetric cloud fraction between ML prediction and satellite measurements. These results underscore the aptitude of our DML model to discern underlying cloud physical processes and accurately represent sub-grid cloud formation dynamics. Additionally, we have also employed trained neural network to analyze uncertainties arising from errors in meteorological data, further enhancing the robustness of our VCF parameterization.

Shan Zeng↗

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

How Silica Surface Chemistry Modulates Interfacial Water: Insights from Machine Learning Molecular Dynamics

Controlling water structure and dynamics at silica interfaces are central to a wide range of technologies, including protective oxide layers for solar water splitting and nanoporous membranes. In this work, we develop a machine learning interatomic potential, trained via active learning, to achieve ab initio accuracy for water confined between hydroxylated silica surfaces over a range of silanol coverages and slit widths. We find that partially hydroxylated surfaces (50 and 75% OH) support stronger water−surface hydrogen bonding and more extended interfacial density profiles than fully hydroxylated (100% OH) surfaces, indicating that increasing OH coverage does not necessarily strengthen interfacial hydrogenbond networks. Translational diffusion decreases approximately linearly with slit width and OH coverage, whereas rotational dynamics respond nonlinearly. In particular, at the smallest slit width of 5 Å, 75% OH coverage produces an enhanced local tetrahedral ordered interfacial network that strongly suppresses reorientation, while 100% coverage yields a crowded, disordered interfacial layer that also hinders rotation. In contrast, the 50% OH coverage is sufficiently sparse that it does not markedly alter water structure or dynamics under confinement. These results show that coupled control of pore size and surface chemistry enables nonlinear tuning of interfacial water structure and transport, providing a design strategy for optimizing porous silica for either enhanced interfacial stability and controlled reactivity or rapid and selective transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strain-based in-situ study of anion and cation insertion into porous carbon electrodes with different pore sizes

The expansion of porous carbon electrodes in a room temperature ionic liquid (RTIL) is studied using in-situ atomic force microscopy (AFM). The effect of carbon surface area and pore size/pore size distribution on the observed strain profile and ion kinetics is examined. Also, the influence of potential scan rate on the strain response is investigated. By analyzing the strain data at various potential scan rates information on ion kinetics in the different carbon materials is obtained. Molecular dynamics (MD) simulations are performed to compare with and provide molecular insights into experimental results, which is the first MD work investigating the pressure exerted on porous electrodes under applied potential in a RTIL electrolyte. Using MD, the pressure exerted on the pore wall is calculated as a function of potential/charge for both a micropore (1.2 nm) and a mesopore (7.0 nm). The shape of the calculated pressure profile matches closely with the strain profiles observed experimentally.

atomic force microscopy↗

The dynamical fingerprint of core scouring in massive elliptical galaxies

The most massive elliptical galaxies have low-density centers or cores that differ dramatically from the high-density centers of less massive ellipticals and bulges of disk galaxies. These cores have been interpreted as the result of mergers of supermassive black hole binaries, which depopulate galaxy centers by gravitationally slingshotting central stars toward large radii. Such binaries naturally form in mergers of luminous galaxies. Here, we analyze the population of central stellar orbits in 11 massive elliptical galaxies that we observed with the integral field spectrograph SINFONI at the European Southern Observatory Very Large Telescope. Our dynamical analysis is orbit-based and includes the effects of a central black hole, the mass distribution of the stars, and a dark matter halo. We show that the use of integral field kinematics and the inclusion of dark matter is important to conclude on the distribution of stellar orbits in galaxy centers. Six of our galaxies are core galaxies. In these six galaxies, but not in the galaxies without cores, we detect a coherent lack of stars on radial orbits in the core region and a uniform excess of radial orbits outside of it: when scaled by the core radius r{sub b} , the radial profiles of the classical anisotropy parameter β(r) are nearly identical in core galaxies. Moreover, they quantitatively match the predictions of black hole binary simulations, providing the first convincing dynamical evidence for core scouring in the most massive elliptical galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗