arXiv subjects

Gunnar Nyman

Publications and source records attributed to Gunnar Nyman.

13 recordsLinked to original sources

arXiv2026

Efficient Interstellar Grain Growth from High Sticking Coefficients on Amorphous Carbon Dust

Cosmic dust is the solid phase of the interstellar medium (ISM), classically assumed to be composed of carbonaceous and silicate grains with size distributions spanning $\sim 5~Å$ to $\sim 1~μ$m (Weingartner & Draine 2001, Draine & Li 2007, Hensley & Draine 2023). While it constitutes at most order-of-magnitude $\mathbf{1\%}$ of the ISM mass, dust is second only to stars in importance for the observable properties of galaxies (Zavala et al. 2021). Large uncertainties in the efficiency of grain growth obfuscate the relative contribution of the two dominant sources of dust in the Universe: direct production from evolved stars versus gas-phase accretion in the ambient ISM (Feldmann 2015, Esmerian & Gnedin 2022, Esmerian & Gnedin 2024). Advances in supercomputers have only recently allowed us to move beyond simple, idealized predictions of dust grain growth efficiencies (Leitch-Devlin & Williams 1985) with atomistic dynamical calculations (Bossion et al. 2024). We show that small carbon dust grains can grow significantly on timescales much shorter than the age of the universe and, in some ISM phases, comparable to the lifetimes of giant molecular clouds. Specifically, we perform molecular dynamics simulations of an amorphous carbon (a-C) grain surface impacted by gas-phase atoms of cosmologically abundant elements with realistic interstellar conditions, finding high ($\gtrsim 0.2$) sticking coefficients for all non-inert elements at all relevant gas and grain temperatures. We present the results of experiments conducted on similar dust candidate materials that support our theoretical calculations. Our results therefore confirm that the process of gas-phase accretion onto grains is likely an efficient mechanism for the growth of interstellar dust mass on astrophysical timescales, and plausibly central to the evolutionary life-cycle of interstellar grains at all cosmic epochs. (abridged)

astro-ph.GA↗

arXiv2026

Single-Photon Double Ionization of Ozone

Ozone (O3) is a triatomic molecule of central importance in the chemistry and physics of the Earth's and other planetary atmospheres. Beyond its environmental significance, a detailed understanding of the electronic structure and ionization dynamics of ozone is essential for modeling atmospheric, ionospheric, and astrochemical processes. In the present work, we substantially extend the experimental and theoretical characterization of ozone into the regime of valence double photoionization. Using HeII-alpha, HeII-beta, and higher-energy vacuum ultraviolet radiation in combination with a versatile multiple charged-particle correlation detection technique, we report the first single-photon valence double ionization electron spectrum of O3. To interpret the experimental observations, we mapped the lowest potential energy surfaces of dicationic ozone employing post-Hartree-Fock multi-configurational-interaction methods, and computed with high accuracy the energetics of the relevant dissociation channels. Our results demonstrate that dissociative double ionization of ozone produces electronically excited cationic atomic oxygen fragments in addition to the ground-state dissociation pathway, revealing a richer fragmentation dynamics than hitherto recognized.

physics.atm-clus↗

arXiv2025

Probing Infrared eXcess to Investigate Early-Universe Dust (PIXIEDust)

Despite the implied presence of dust through reddened UV emission in high-redshift galaxies, no dust emission has been detected in the (sub)millimetre regime beyond $z > 8.3$. This study combines around two hundred hours of Atacama Large Millimeter/submillimeter Array (ALMA) and Northern Extended Millimeter Array (NOEMA) observations on ten $z > 8$ galaxies, revealing no significant dust emission down to a $1 σ$ depth of $2.0$, $2.0$, and $1.5 \,μ$Jy at rest-frame 158, 88 $μ$m, and across all the data, respectively. This constrains average dust masses to be below $< 10^{5}$ M$_{\odot}$ at $3 σ$ and dust-to-stellar mass ratios to be below $3.7 \times{} 10^{-4}$ (assuming $T_{\rm dust} = 50$ K and $β_{\rm dust} = 2.0$). Binning by redshift ($8 < z < 9.5$ and $9.5 < z < 15$), UV-continuum slope ($β_{\rm UV} \lessgtr -2$) and stellar mass ($\log_{10} M_{\ast}/{\rm M_{\odot}} \lessgtr 9$) yields similarly stringent constraints. Combined with other studies, these results are consistent with inefficient dust build-up in the $z > 8$ Universe, likely due to inefficient supernova production, limited interstellar grain growth and/or ejection by outflows. We provide data and tools online to facilitate community-wide high-redshift dust searches.

astro-ph.GA↗

arXiv2025

An empirical view of the extended atmosphere and inner envelope of the asymptotic giant branch star R Doradus. II. Constraining the dust properties with radiative transfer modelling

Mass loss in oxygen-rich asymptotic giant branch (AGB) stars remains poorly understood, as the dust detected around them appears too transparent to drive winds through absorption alone. The current paradigm invokes outflows driven by photon scattering on relatively large grains ($\sim0.3\,μ$m), but whether such grains exist in sufficient quantities remains uncertain. We test whether the dust around the oxygen-rich AGB star R~Doradus can drive its wind by combining polarimetric constraints, elemental abundance limits, and force-balance calculations. We examine Fe-free silicates (MgSiO$_3$), alumina (Al$_2$O$_3$), and Fe-bearing silicates (MgFeSiO$_4$) to evaluate whether any species can produce enough radiative pressure under realistic conditions. Using high-angular-resolution polarimetric observations from SPHERE/ZIMPOL at the VLT, we model the circumstellar dust with RADMC-3D and explore a broad parameter space in grain size, density structure, and wavelength-dependent stellar radius. For models consistent with the observations, we assess wind feasibility using updated gas-density profiles, elemental depletion constraints, and radiation-pressure thresholds. Although several dust configurations reproduce the observed scattering patterns, none generate sufficient radiative force at realistic gas-to-dust ratios, even under maximal elemental depletion. Our results for R~Doradus indicate that photon scattering on dust cannot by itself launch the wind, implying that additional mechanisms must contribute.

astro-ph.SR↗

arXiv2025

A warm ultra-luminous infrared galaxy just 600 million years after the Big Bang

We present an Atacama Large Millimeter/submillimeter Array (ALMA) Band 9 continuum detection ($3.3 σ$) of MACS0416_Y1 that confirms the suspected warm dust (91$^{+62}_{-35}$ K) of this Lyman-Break Galaxy (LBG) at $z = 8.3$ with $\log_{10} M_{\ast}/$M$_{\odot} = 9.0 \pm 0.1$. A modified black-body fit to the ALMA Bands 3 through 9 data of MACS0416_Y1 finds an intrinsic infrared luminosity of 1.0$^{+1.8}_{-0.6} \times{} 10^{12}\ \mathrm{L_{\odot}}$, placing this UV-selected LBG in the regime of Ultra Luminous Infrared Galaxies (ULIRGs). Its luminous but modest dust reservoir (1.4$^{+1.3}_{-0.5} \times{} 10^{6}\ \mathrm{M_{\odot}}$) is co-spatial to regions with a UV-continuum slope $β_{\rm UV} \approx -1.5$ as seen by James Webb Space Telescope (JWST) imaging. Although this implies some dust obscuration, the JWST photometry implies less obscured star formation than seen in the complete characterization by ALMA, implying some spatial separation of dust and stars on scales below 200 pc, i.e., smaller than those probed by JWST and ALMA. This source is an extreme example of dust-obscured star formation contributing strongly to the cosmic build-up of stellar mass, which can only be revealed through direct and comprehensive observations in the (sub)mm regime.

astro-ph.GA↗

arXiv2025

The Binding Energies of Atoms on Amorphous Silicate Dust: A Computational Study

Context. We investigate the binding energies of atoms to interstellar dust particles, which play a key role in their growth and evolution, as well as for the chemical reactions on their surfaces. Aims. We aim to compute the binding energies of abundant atoms in the interstellar medium (C, N, O, Mg, Al, Si, S, Ca, Fe, and Ni) to silicate dust. Methods. We used the Geometries, Frequencies, and Non-covalent Interactions Tight Binding (GFN1-xTB) method to compute the binding energies. An FeMgSiO$_4$ periodic surface model, containing 81 local minima on the surface, was used. Results. A range of binding energies was found for each element. The median of the binding energies follows the order Si (14.8 eV) > Al (12.8 eV) > Ca (12.7 eV) > C (9.5 eV) > O (8.1 eV) > N (6.2 eV) > Fe (6.0 eV) > S (5.2 eV) > Mg (2.4 eV). The probability distribution of binding energies for each element except Ca is statistically consistent with a log-normal distribution. Conclusions. In general, Si, Ca, and Al atoms have large binding energies. Thus, these atoms can stay on the silicate dust particles at high temperatures. The binding energies of the other atoms, C, N, O, Mg, S, Fe and Ni, are relatively weak. However, the computed binding energies for these elements are still far stronger than the energies associated with dust temperatures typical of the ambient interstellar medium (ISM), suggesting that silicate grains are generally stable against sublimation. We estimate sublimation temperatures for silicate grains to range from 1600 K to 3000K depending on assumed grain size and lifetime. These binding energies on silicate dust grains, estimated from first principles for the first time, provide invaluable input to models of dust evolution and dust-catalyzed chemical reactions in the interstellar medium.

astro-ph.GA↗

arXiv2024

Accurate sticking coefficient calculation for carbonaceous dust growth through accretion and desorption in astrophysical environments

Context. Cosmic dust is ubiquitous in astrophysical environments, where it significantly influences the chemistry and the spectra. Dust grains are likely to grow through the accretion of atoms and molecules from the gas-phase onto them. Despite their importance, only a few studies compute sticking coefficients for relevant temperatures and species, and their direct impact on grain growth. Overall, the formation of dust and its growth are processes not well understood. Aims. To calculate sticking coefficients, binding energies, and grain growth rates over a wide range of temperatures, for various gas species interacting with carbonaceous dust grains. Methods. We perform molecular dynamics simulations with a reactive force field algorithm to compute accurate sticking coefficients and obtain binding energies. The results are included in an astrophysical model of nucleation regions to study dust growth. Results. We present, for the first time, sticking coefficients of H, H2, C, O, and CO on amorphous carbon structures for temperatures ranging from 50 K to 2250 K. In addition, we estimate the binding energies of H, C, and O in carbonaceous dust to calculate the thermal desorption rates. Combining accretion and desorption allows us to determine an effective accretion rate and sublimation temperature for carbonaceous dust. Conclusions. We find that sticking coefficients can differ substantially from what is commonly used in astrophysical models and this gives new insight on carbonaceous dust grain growth via accretion in dust-forming regions.

astro-ph.GA↗

arXiv2023

Bottom-up dust nucleation theory in oxygen-rich evolved stars II. Magnesium and calcium aluminate clusters

Spinel (MgAl$_{2}$O$_{4}$) and krotite (CaAl$_{2}$O$_{4}$) are alternative candidates to alumina (Al$_2$O$_3$) as primary dust condensates in the atmospheres of oxygen-rich evolved stars. Moreover, spinel was proposed as a potential carrier of the circumstellar 13 $μ$m feature. However, the formation of nucleating spinel clusters is challenging; in particular, the inclusion of Mg constitutes a kinetic bottleneck. We aim to understand the initial steps of cosmic dust formation (i.e. nucleation) in oxygen-rich environments using a quantum-chemical bottom-up approach. Starting with an elemental gas-phase composition, we constructed a detailed chemical-kinetic network that describes the formation and destruction of magnesium-, calcium-, and aluminium-bearing molecules as well as the smallest dust-forming (MgAl$_{2}$O$_{4}$)$_1$ and (CaAl$_{2}$O$_{4}$)$_1$ monomer clusters. Different formation scenarios with exothermic pathways were explored, including the alumina (Al$_2$O$_3$) cluster chemistry studied in Paper I of this series. The resulting extensive network was applied to two model stars, a semi-regular variable and a Mira-type star, and to different circumstellar gas trajectories, including a non-pulsating outflow and a pulsating model. We employed global optimisation techniques to find the most favourable (MgAl$_2$O$_4$)$_n$, (CaAl$_2$O$_4$)$_n$, and mixed (Mg$_x$Ca$_{(1-x)}$Al$_2$O$_4$)$_n$ isomers, with $n$=1$-$7 and x$\in$[0..1], and we used high level quantum-chemical methods to determine their potential energies. The growth of larger clusters with $n$=2$-$7 is described by the temperature-dependent Gibbs free energies.In the considered stellar outflow models, spinel clusters do not form in significant amounts. However, we find that in the Mira-type non-pulsating model CaAl$_2$O$_3$(OH)$_2$, a hydroxylated form of the calcium aluminate krotite monomer forms ...

astro-ph.SR↗

arXiv2021

Abiotic molecular oxygen production -- ionic pathway from sulphur dioxide

Molecular oxygen, O$_2$, is vital to life on Earth and possibly on other planets. Although the biogenic processes leading to its accumulation in Earth's atmosphere are well understood, its abiotic origin is still not fully established. Here, we report combined experimental and theoretical evidence for electronic-state-selective production of O$_2$ from SO$_2$, a major chemical constituent of many planetary atmospheres and one which played an important part on Earth in the Great Oxidation event. The O$_2$ production involves dissociative double ionisation of SO$_2$ leading to efficient formation of the O$_2^+$ ion which can be converted to abiotic O$_2$ by electron neutralisation. We suggest that this formation process may contribute significantly to the abundance of O$_2$ and related ions in planetary atmospheres, especially in those where CO$_2$, which can lead to O$_2$ production by different mechanisms, is not the dominant component.

astro-ph.EP↗

arXiv2017

H$_2$ formation on interstellar dust grains: the viewpoints of theory, experiments, models and observations

Molecular hydrogen is the most abundant molecule in the universe. It is the first one to form and survive photo-dissociation in tenuous environments. Its formation involves catalytic reactions on the surface of interstellar grains. The micro-physics of the formation process has been investigated intensively in the last 20 years, in parallel of new astrophysical observational and modeling progresses. In the perspectives of the probable revolution brought by the future satellite JWST, this article has been written to present what we think we know about the H$_2$ formation in a variety of interstellar environments.

astro-ph.GA↗

arXiv2015

Reaction Rate Constant for Radiative Association of CF$^+$

Reaction rate constants and cross sections are computed for the radiative association of carbon cations ($\text{C}^+$) and fluorine atoms ($\text{F}$) in their ground states. We consider reactions through the electronic transition $1^1Π\rightarrow X^1Σ^+$ and rovibrational transitions on the $X^1Σ^+$ and $a^3Π$ potentials. Semiclassical and classical methods are used for the direct contribution and Breit--Wigner theory for the resonance contribution. Quantum mechanical perturbation theory is used for comparison. A modified formulation of the classical method applicable to permanent dipoles of unequally charged reactants is implemented. The total rate constant is fitted to the Arrhenius--Kooij formula in five temperature intervals with a relative difference of $<3\:\%$. The fit parameters will be added to the online database KIDA. For a temperature of $10$ to $250\:\text{K}$, the rate constant is about $10^{-21}\:\text{cm}^3\text{s}^{-1}$, rising toward $10^{-16}\:\text{cm}^3\text{s}^{-1}$ for a temperature of $30{,}000\:\text{K}$.

physics.chem-ph↗

arXiv2006

A New Approach To The Evaluation Of The S-Matrix In Atom-Diatom Quantum Reactive Scattering Theory

A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate can be viewed as fulfilling the same role as time in a time-dependent formulation. By writing the full wavefunction in coupled-channel form it is proved that the 3D quantum reactive scattering problem can be treated in the same way as an inelastic single-arrangement problem. In particularly, two types of coupled-channel representations, which are reduced to two different systems of coupled first order ordinary differential equations describing the inelastic scattering, are used. The first system of coupled differential equations is constructed on a set of points (grid) of the coordinate reaction curve after solution of many 1D Schroedinger problems in the directions normal to the reaction coordinate. The second expression for inelastic scattering is found using exactly solvable nonstationary 1D Schroedinger equation (etalon equation method), which is introduced for describing the localization properties of the full wavefunction along the curve of coordinate reaction. In this case we avoid a large amount of computation involved in solving the 1D Schroedinger problem along the reaction coordinate by using a slightly difficult initial conditions for the inelastic scattering equations. In both cases by solving the system of coupled first order ordinary differential equations, the full wavefunction and all S-matrix elements are obtained simultaneously without further calculations. Our analysis shows that the methods we have developed constitute the simplest algorithms for computing the reactive scattering S-matrices.

physics.chem-ph↗

arXiv2006

Regular and Chaotic Quantum Dynamic in Atom-Diatom Reactive Collisions

A new micro-irreversible 3D theory of quantum multichannel scattering in the three-body system is developed. The quantum approach is constructed on the generating trajectory tubes which allow taking into account influence of classical non-integrability on the dynamical quantum system. It was shown that when the volume of classical chaos in phase space is larger than quantum sell in the main object of quantum system the wavefunction generates chaos (quantum chaos). The probability of quantum transitions is constructed for this case. On the example of collinear collision of Li+(FH) -> (LiF)+H system is carried out the numerical calculation and was shown that in the system is generated quantum (wave) chaos.

quant-ph↗