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Ralph E. Pudritz

Publications and source records attributed to Ralph E. Pudritz.

At least 37 records · Page 2Linked to original sources

CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N2-, H2O-, CH4-, and H2-Dominated Atmospheres

Hydrogen cyanide (HCN) and formaldehyde (H2CO) are key precursors to biomolecules such as nucleobases and amino acids in planetary atmospheres; However, many reactions which produce and destroy these species in atmospheres containing CO2 and H2O are still missing from the literature. We use a quantum chemistry approach to find these missing reactions and calculate their rate coefficients using canonical variational transition state theory and Rice-Ramsperger-Kassel-Marcus/master equation theory at the BHandHLYP/aug-cc-pVDZ level of theory. We calculate the rate coefficients for 126 total reactions, and validate our calculations by comparing with experimental data in the 39% of available cases. Our calculated rate coefficients are most frequently within an factor of 2 of experimental values, and generally always within an order of magnitude of these values. We discover 45 previously unknown reactions, and identify 6 from this list that are most likely to dominate H2CO and HCN production and destruction in planetary atmospheres. We highlight $^1$O + CH3 $\rightarrow$ H2CO + H as a new key source, and H2CO + $^1$O $\rightarrow$ HCO + OH as a new key sink, for H2CO in upper planetary atmospheres. In this effort, we develop an oxygen extension to our consistent reduced atmospheric hybrid chemical network (CRAHCN-O), building off our previously developed network for HCN production in N2-, CH4-, and H2-dominated atmospheres (CRAHCN). This extension can be used to simulate both HCN and H2CO production in atmospheres dominated by any of CO2, N2, H2O, CH4, and H2.

physics.chem-ph↗

Connecting planet formation and astrochemistry: C/O and N/O of warm giant planets and Jupiter-analogs

(Abridged) The chemical composition of planetary atmospheres has long been thought to store information regarding where and when a planet accretes its material. Predicting this chemical composition theoretically is a crucial step in linking observational studies to the underlying physics that govern planet formation. As a follow-up to a study of hot Jupiters in our previous work, we present a population of warm Jupiters (semi-major axis between 0.5-4 AU) extracted from the same planetesimal formation population synthesis model as used in our previous work. We compute the astrochemical evolution of the protoplanetary disks included in this population to predict the carbon-to-oxygen (C/O) and nitrogen-to-oxygen (N/O) ratio evolution of the disk gas, ice, and refractory sources, the accretion of which greatly impacts the resulting C/O and N/O in the atmosphere of giant planets. We confirm that the main sequence (between accreted solid mass and atmospheric C/O) we found previously is largely reproduced by the presented population of synthetic warm Jupiters. And as a result, the majority of the population fall along the empirically derived mass-metallicity relation when the natal disk has solar or lower metallicity. Planets forming from disks with high metallicity ([Fe/H] $>$ 0.1) result in more scatter in chemical properties which could explain some of the scatter found in the mass-metallicity relation. Combining predicted C/O and N/O ratios shows that Jupiter does not fall among our population of synthetic planets, suggesting that it likely did not form in the inner 5 AU of the solar system before proceeding into a Grand Tack. This result is consistent with recent analysis of the chemical composition of Jupiter's atmosphere which suggests that it accreted most of its heavy element abundance farther than tens of AU away from the Sun.

astro-ph.EP↗

HCN production in Titan's Atmosphere: Coupling quantum chemistry and disequilibrium atmospheric modeling

Hydrogen cyanide (HCN) is a critical reactive source of nitrogen for building key biomolecules relevant for the origin of life. Still, many HCN reactions remain uncharacterized by experiments and theory, and the complete picture of HCN production in planetary atmospheres is not fully understood. To improve this situation, we develop a novel technique making use of computational quantum chemistry, experimental data, and atmospheric numerical simulations. First, we use quantum chemistry simulations to explore the entire field of possible reactions for a list of primary species in N2-, CH4-, and H2-dominated atmospheres. In this process, we discover 33 new reactions with no previously known rate coefficients. From here, we develop a consistent reduced atmospheric hybrid chemical network (CRAHCN) containing experimental values when available, and our calculated rate coefficients otherwise. Next, we couple CRAHCN to a 1D chemical kinetic model (ChemKM) to compute the HCN abundance as a function of atmospheric depth on Titan. Our simulated atmospheric HCN profile agrees very well with the Cassini observations. CRAHCN contains 104 reactions however nearly all of the simulated atmospheric HCN profile can be obtained using a scaled down network of only 19 dominant reactions. From here, we form a complete picture of HCN chemistry in Titan's atmosphere, from the dissociation of the main atmospheric species, down to the direct production of HCN along 4 major channels. One of these channels was first discovered and characterized in Pearce et al. (2019) and this work.

astro-ph.EP↗

Formation of Planetary Populations III: Core Composition & Atmospheric Evaporation

The exoplanet mass radius diagram reveals that super Earths display a wide range of radii, and therefore mean densities, at a given mass. Using planet population synthesis models, we explore the key physical factors that shape this distribution: planets' solid core compositions, and their atmospheric structure. For the former, we use equilibrium disk chemistry models to track accreted minerals onto planetary cores throughout formation. For the latter, we track gas accretion during formation, and consider photoevaporation-driven atmospheric mass loss to determine what portion of accreted gas escapes after the disk phase. We find that atmospheric stripping of Neptunes and sub-Saturns at small orbital radii ($\lesssim$0.1AU) plays a key role in the formation of short-period super Earths. Core compositions are strongly influenced by the trap in which they formed. We also find a separation between Earth-like planet compositions at small orbital radii $\lesssim$0.5AU and ice-rich planets (up to 50\% by mass) at larger orbits $\sim$1AU. This corresponds well with the Earth-like mean densities inferred from the observed position of the low-mass planet radius valley at small orbital periods. Our model produces planet radii comparable to observations at masses $\sim$1-3M$_\oplus$. At larger masses, planets' accreted gas significantly increases their radii to be larger than most of the observed data. While photoevaporation, affecting planets at small orbital radii $\lesssim$0.1AU, reduces a subset of these planets' radii and improves our comparison, most planets in our computed populations are unaffected due to low FUV fluxes as they form at larger separations.

astro-ph.EP↗

Formation of Planetary Populations II: Effects of Initial Disk Size & Radial Dust Drift

Recent ALMA observations indicate that while a range of disk sizes exist, typical disk radii are small, and that radial dust drift affects the distribution of solids in disks. Here we explore the consequences of these features in planet population synthesis models. A key feature of our model is planet traps - barriers to otherwise rapid type-I migration of forming planets - for which we include the ice line, heat transition, and outer edge of the dead zone. We find that the ice line plays a fundamental role in the formation of warm Jupiters. In particular, the ratio of super Earths to warm Jupiters formed at the ice line depend sensitively on the initial disk radius. Initial gas disk radii of $\sim$50 AU results in the largest super Earth populations, while both larger and smaller disk sizes result in the ice line producing more gas giants near 1 AU. This transition between typical planet class formed at the ice line at various disk radii confirms that planet formation is fundamentally linked to disk properties (in this case, disk size), and is a result that is only seen when dust evolution effects are included in our models. Additionally, we find that including radial dust drift results in the formation of more super Earths between 0.1 - 1 AU, having shorter orbital radii than those produced in models where dust evolution effects are not included.

astro-ph.EP↗

The Role of Magnetic Fields in Protostellar Outflows and Star Formation

The role of outflows in the formation of stars and the protostellar disks that generate them is a central question in astrophysics. Outflows are associated with star formation across the entire stellar mass spectrum. In this review, we describe the observational, theoretical, and computational advances on magnetized outflows, and their role in the formation of disks and stars of all masses in turbulent, magnetized clouds. The ability of torques exerted on disks by magnetized winds to efficiently extract and transport disk angular momentum was developed in early theoretical models and confirmed by a variety of numerical simulations. The recent high resolution ALMA observations of disks and outflows now confirm several key aspects of these ideas, e.g. that jets rotate and originate from large regions of their underlying disks. New insights on accretion disk physics show that magneto-rotational instability (MRI) turbulence is strongly damped, leaving magnetized disk winds as the dominant mechanism for transporting disk angular momentum. This has major consequences for star formation, as well as planet formation. Outflows also play an important role in feedback processes particularly in the birth of low mass stars and cluster formation. Despite being almost certainly fundamental to their production and focusing, magnetic fields in outflows in protostellar systems, and even in the disks, are notoriously difficult to measure. Most methods are indirect and lack precision, as for example, when using optical/near-infrared line ratios. Moreover, in those rare cases where direct measurements are possible - where synchrotron radiation is observed, one has to be very careful in interpreting derived values. Here we also explore what is known about magnetic fields from observations, and take a forward look to the time when facilities such as SPIRou and the SKA are in routine operation.

astro-ph.SR↗

Connecting planet formation and astrochemistry: A main sequence for C/O in hot-exoplanetary atmospheres

To understand the role that planet formation history has on the observable atmospheric carbon-to-oxygen ratio (C/O) we have produced a population of astrochemically evolving protoplanetary disks. Based on the parameters used in a pre-computed population of growing planets their combination allows us to trace the molecular abundances of the gas that is being collected into planetary atmospheres. We include atmospheric pollution of incoming (icy) planetesimals as well as the effect of refractory carbon erosion noted to exist in our own solar system. We find that the carbon and oxygen content of Neptune-mass planets are determined primarily through solid accretion and result in more oxygen-rich (by roughly two orders of magnitude) atmospheres than Hot-Jupiters, whose C/O are primarily determined by gas accretion. Generally we find a `main-sequence' between the fraction of planetary mass accreted through solid accretion and the resulting atmospheric C/O - with planets of higher solid accretion fraction having lower C/O. Hot-Jupiters whose atmospheres have been chemically characterized agree well with our population of planets, and our results suggest that Hot Jupiter formation typically begins near the water ice line. Lower mass hot-Neptunes are observed to be much more carbon-rich (with 0.33 $\lesssim$ C/O $\lesssim$ 1) than is found in our models (C/O $\sim 10^{-2}$), and suggest that some form of chemical processing may affect their observed C/O over the few Gyrs between formation and observation. Our population reproduces the general mass-metallicity trend of the solar system and qualitatively reproduces the C/O-metallicity anti-correlation that has been inferred for the population of characterized exoplanetary atmospheres.

astro-ph.EP↗

Global dynamics of the interstellar medium in magnetised disc galaxies

Magnetic fields are an elemental part of the interstellar medium in galaxies. However, their impact on gas dynamics and star formation in galaxies remains controversial. We use a suite of global magnetohydrodynamical simulations of isolated disc galaxies to study the influence of magnetic fields on the diffuse and dense gas in the discs. We find that the magnetic field acts in multiple ways. Stronger magnetised discs fragment earlier due to the shorter growth time of the Parker instability. Due to the Parker instability in the magnetised discs we also find cold ($T<50\,\mathrm{K}$) and dense ($n\sim10^3-10^4\,\mathrm{cm}^{-3}$) gas several hundred pc above/below the midplane without any form of stellar feedback. In addition, magnetic fields change the fragmentation pattern. While in the hydrodynamical case, the disc breaks up into ring-like structures, magnetised discs show the formation of filamentary entities that extent both in the azimuthal and radial direction. These kpc scale filaments become magnetically (super-)critical very quickly and allow for the rapid formation of massive giant molecular clouds. Our simulations suggest that major differences in the behaviour of star formation - due to a varying magnetisation - in galaxies could arise.

astro-ph.GA↗

On the Origin of Multiple Populations During Massive Star Cluster Formation

We investigate the possibility that multiple populations in globular clusters arise as a natural by-product of massive star-cluster formation. We use 3D radiative hydrodynamics simulations for the formation of young massive clusters to track their chemical self-enrichment during their first 5 Myr. These clusters form embedded within filamentary Giant Molecular Clouds by a combination of gas accretion and rapid merging of protoclusters. Chemical enrichment is a dynamic process happening as the young cluster assembles, so that the original (1P) and enriched (2P) subpopulations of stars form almost simultaneously. Here we test two simple and opposite extremes for the injection of enriched material into the intracluster gas: we assume either continuous injection in a way that tracks the star formation rate; or sudden injection by a single instantaneous event. Using helium abundance as a proxy for the enrichment, we find that realistic multiple population features can be reproduced by injecting a total helium mass amounting to a few percent of the cluster's total mass. The differences in individual growth histories can lead to widely differing 1P/2P outcomes. These models suggest that dual or multiple populations can emerge rapidly in massive star clusters undergoing the typical mode of star cluster formation.

astro-ph.GA↗

A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients

HCN is a key ingredient for synthesizing biomolecules such as nucleobases and amino acids. We calculate 42 reaction rate coefficients directly involved with or in competition with the production of HCN in the early Earth or Titan atmospheres. These reactions are driven by methane and nitrogen radicals produced via UV photodissociation or lightning. For every reaction in this network, we calculate rate coefficients at 298 K using canonical variational transition state theory (CVT) paired with computational quantum chemistry simulations at the BHandHLYP/augcc-pVDZ level of theory. We also calculate the temperature dependence of the rate coefficients for the reactions that have barriers from 50 to 400 K. We present 15 new reaction rate coefficients with no previously known value; 93% of our calculated coefficients are within an order of magnitude of the nearest experimental or recommended values. Above 320 K, the rate coefficient for the new reaction H2CN -> HCN + H dominates. Contrary to experiments, we find the HCN reaction pathway, N + CH3 -> HCN + H2, to be inefficient and suggest that the experimental rate coefficient actually corresponds to an indirect pathway, through the H2CN intermediate. We present CVT using energies computed with density functional theory as a feasible and accurate method for calculating a large network of rate coefficients of small-molecule reactions.

astro-ph.EP↗

Physics of Planet Trapping with Applications to HL Tau

We explore planet formation in the HL Tau disk and possible origins of the prominent gaps and rings observed by ALMA. We investigate whether dust gaps are caused by dynamically trapped planetary embryos at the ice lines of abundant volatiles. The global properties of the HL Tau disk (total mass, size) at its current age are used to constrain an evolving analytic disk model describing its temperature and density profiles. By performing a detailed analysis of the planet-disk interaction for a planet near the water ice line including a rigorous treatment of the dust opacity, we confirm that water is sufficiently abundant (1.5x10^-4 molecules per H) to trap planets at its ice line due to an opacity transition. When the abundance of water is reduced by 50% planet trapping disappears. We extend our analysis to other planet traps: the heat transition, dead zone edge, and the CO_2 ice line and find similar trapping. The formation of planets via planetesimal accretion is computed for dynamically trapped embryos at the water ice line, dead zone, and heat transition. The end products orbit in the inner disk (R < 3 AU), unresolved by ALMA, with masses that range between sub-Earth to 5 Jupiter masses. While we find that the dust gaps correspond well with the radial positions of the CO_2 , CH_4 , and CO ice lines, the planetesimal accretion rates at these radii are too small to build large embryos within 1 Myr.

astro-ph.EP↗

Meteoritic Abundances of Fatty Acids and Potential Reaction Pathways in Planetesimals

The origin of fatty acids on the prebiotic Earth is important as they likely formed the encapsulating membranes of the first protocells. Carbon-rich meteorites (i.e., carbonaceous chondrites) such as Murchison and Tagish Lake are well known to contain these molecules, and their delivery to the early planet by intense early meteorite bombardments constitutes a key prebiotic source. We collect the fatty acid abundances measured in various carbonaceous chondrites from the literature and analyze them for patterns and correlations. Fatty acids in meteorites include straight-chain and branched-chain monocarboxylic and dicarboxylic acids up to 12 carbons in length---fatty acids with at least 8 carbons are required to form vesicles, and modern cell membranes employ lipids with ~12--20 carbons. To understand the origin of meteoritic fatty acids, we search the literature for abiotic fatty acid reaction pathways and create a candidate list of 11 reactions that could potentially produce these fatty acids in meteorite parent bodies. Straight-chain monocarboxylic acids (SCMA) are the dominant fatty acids in meteorites, followed by branched-chain monocarboxylic acids (BCMA). SCMA are most abundant in CM2 and Tagish Lake (ungrouped) meteorites, ranging on average from 10$^2$ ppb to 4x10$^5$ ppb, and 10$^4$ ppb to 5x10$^6$ ppb, respectively. In CM, CV, and Tagish Lake meteorites, SCMA abundances generally decrease with increasing carbon chain length. Conversely, SCMA abundances in CR meteorites peak at 5 and 6 carbons in length, and decrease on either side of this peak. This unique CR fatty acid distribution may hint at terrestrial contamination, or that certain fatty acid reactions mechanisms are active in different meteorite parent bodies (planetesimals). We identify Fischer-Tropsch-type synthesis as the most promising pathway for further analysis in the production of fatty acids in planetesimals.

astro-ph.EP↗

Constraining the Time Interval for the Origin of Life on Earth

Estimates of the time at which life arose on Earth make use of two types of evidence. First, astrophysical and geophysical studies provide a timescale for the formation of Earth and the Moon, for large impact events on early Earth, and for the cooling of the early magma ocean. From this evidence, we can deduce a habitability boundary, which is the earliest point at which Earth became habitable. Second, biosignatures in geological samples, including microfossils, stromatolites, and chemical isotope ratios, provide evidence for when life was actually present. From these observations we can deduce a biosignature boundary, which is the earliest point at which there is clear evidence that life existed. Studies with molecular phylogenetics and records of the changing level of oxygen in the atmosphere give additional information that helps to determine the biosignature boundary. Here, we review the data from a wide range of disciplines to summarize current information on the timings of these two boundaries. The habitability boundary could be as early as 4.5 Ga, the earliest possible estimate of the time at which Earth had a stable crust and hydrosphere, or as late as 3.9 Ga, the end of the period of heavy meteorite bombardment. The lack of consensus on whether there was a late heavy meteorite bombardment that was significant enough to prevent life is the largest uncertainty in estimating the time of the habitability boundary. The biosignature boundary is more closely constrained. Evidence from carbon isotope ratios and stromatolite fossils both point to a time close to 3.7 Ga. Life must have emerged in the interval between these two boundaries. The time taken for life to appear could, therefore, be within 200 Myr or as long as 800 Myr.

astro-ph.EP↗

A universal route for the formation of massive star clusters in giant molecular clouds

Young massive star clusters (YMCs, with M $\geq$10$^4$ M$_{\odot}$) are proposed modern-day analogues of the globular clusters (GCs) that were products of extreme star formation in the early universe. The exact conditions and mechanisms under which YMCs form remain unknown -- a fact further complicated by the extreme radiation fields produced by their numerous massive young stars. Here we show that GC-sized clusters are naturally produced in radiation-hydrodynamic simulations of isolated 10$^7$ M$_{\odot}$ Giant Molecular Clouds (GMCs) with properties typical of the local universe, even under the influence of radiative feedback. In all cases, these massive clusters grow to GC-level masses within 5 Myr via a roughly equal combination of filamentary gas accretion and mergers with several less massive clusters. Lowering the heavy-element abundance of the GMC by a factor of 10 reduces the opacity of the gas to radiation and better represents the high-redshift formation conditions of GCs. This results in higher gas accretion leading to a mass increase of the largest cluster by a factor of ~4. When combined with simulations of less massive GMCs (10$^{4-6}$ M$_{\odot}$), a clear relation emerges between the maximum YMC mass and the mass of the host GMC. Our results demonstrate that YMCs, and potentially GCs, are a simple extension of local cluster formation to more massive clouds and do not require suggested exotic formation scenarios.

astro-ph.GA↗

The Origin of Filamentary Star Forming Clouds in Magnetised Galaxies

Observations show that galaxies and their interstellar media are pervaded by strong magnetic fields with energies in the diffuse component being at least comparable to the thermal and even as large or larger than the turbulent energy. Such strong magnetic fields prevent the formation of stars because patches of the interstellar medium are magnetically subcritical. Here we present the results from global numerical simulations of strongly magnetised and self-gravitating galactic discs, which show that the buoyancy of the magnetic field due to the Parker instability leads at first to the formation of giant filamentary regions. These filamentary structures become gravitationally unstable and fragment into $\sim10^5 M_{\odot}$ clouds that attract kpc long, coherent filamentary flows that build them into GMCs. Our results thus provide a solution to the long-standing problem of how the transition from sub- to supercritical regions in the interstellar medium proceeds.

astro-ph.GA↗

Formation of Planetary Populations I: Metallicity & Envelope Opacity Effects

We present a comprehensive body of simulations of the formation of exoplanetary populations that incorporate the role of planet traps in slowing planetary migration. The traps we include in our model are the water ice line, the disk heat transition, and the dead zone outer edge. We reduce our model parameter set to two physical parameters: the opacity of the accreting planetary atmospheres ($κ_{\rm{env}}$) and a measure of the efficiency of planetary accretion after gap opening ($f_{\rm{max}}$). We perform planet population synthesis calculations based on the initial observed distributions of host star and disk properties - their disk masses, lifetimes, and stellar metallicities. We find the frequency of giant planet formation scales with disk metallicity, in agreement with the observed Jovian planet frequency-metallicity relation. We consider both X-ray and cosmic ray disk ionization models, whose differing ionization rates lead to different dead zone trap locations. In both cases, Jovian planets form in our model out to 2-3 AU, with a distribution at smaller radii dependent on the disk ionization source and the setting of envelope opacity. We find that low values of $κ_{\rm{env}}$ (0.001-0.002 cm$^2$ g$^{-1}$) and X-ray disk ionization are necessary to obtain a separation between hot Jupiters near 0.1 AU, and warm Jupiters outside 0.6 AU, a feature present in the data. Our model also produces a large number of super Earths, but the majority are outside of 2 AU. As our model assumes a constant dust to gas ratio, we suggest that radial dust evolution must be taken into account to reproduce the observed super Earth population.

astro-ph.EP↗

Connecting Planetary Composition with Formation

The rapid advances in observations of the different populations of exoplanets, the characterization of their host stars and the links to the properties of their planetary systems, the detailed studies of protoplanetary disks, and the experimental study of the interiors and composition of the massive planets in our solar system provide a firm basis for the next big question in planet formation theory. How do the elemental and chemical compositions of planets connect with their formation? The answer to this requires that the various pieces of planet formation theory be linked together in an end-to-end picture that is capable of addressing these large data sets. In this review, we discuss the critical elements of such a picture and how they affect the chemical and elemental make up of forming planets. Important issues here include the initial state of forming and evolving disks, chemical and dust processes within them, the migration of planets and the importance of planet traps, the nature of angular momentum transport processes involving turbulence and/or MHD disk winds, planet formation theory, and advanced treatments of disk astrochemistry. All of these issues affect, and are affected by the chemistry of disks which is driven by X-ray ionization of the host stars. We discuss how these processes lead to a coherent end-to-end model and how this may address the basic question.

astro-ph.EP↗

Simulating the UV Escape Fractions from Molecular Cloud Populations in Star-forming Dwarf and Spiral Galaxies

The escape of ultraviolet photons from the densest regions of the interstellar medium (ISM) --- Giant Molecular Clouds (GMCs) --- is a poorly constrained parameter which is vital to understanding the ionization of the ISM and the intergalactic medium. We characterize the escape fraction, f$_{\text{esc,GMC}}$, from a suite of individual GMC simulations with masses in the range 10$^{4-6}$ M$_{\odot}$ using the adaptive-mesh refinement code FLASH. We find significantly different f$_{\text{esc,GMC}}$ depending on the GMC mass which can reach $>$90% in the evolution of 5$\times$10$^4$ and 10$^{5}$ M$_{\odot}$ clouds or remain low at $\sim$5% for most of the lifetime of more massive GMCs. All clouds show fluctuations over short, sub-Myr timescales produced by flickering HII regions. We combine our results to calculate the total escape fraction (f$_{\text{esc,tot}}$) from GMC populations in dwarf starburst and spiral galaxies by randomly drawing clouds from a GMC mass distribution (dN/dM$\propto$M$^α$, where $α$ is either -1.5 or -2.5) over fixed time intervals. We find typical f$_{\text{esc,tot}}$ values of 8% for both the dwarf and spiral models. The fluctuations of f$_{\text{esc,tot}}$, however, are much larger for the dwarf models with values as high as 90%. The photons escaping from the 5$\times$10$^4$ and 10$^{5}$ M$_{\odot}$ GMCs are the dominant contributors to f$_{\text{esc,tot}}$ in all cases. We also show that the accompanying star formation rates (SFRs) of our model ($\sim$2$\times$10$^{-2}$ and 0.73 M$_{\odot}$yr$^{-1}$) are consistent with observations of SFRs in dwarf starburst and spiral galaxies, respectively.

astro-ph.GA↗