Solar Fe abundance and magnetic fields - Towards a consistent reference metallicity

We investigate the impact on Fe abundance determination of including magnetic flux in series of 3D radiation-MHD simulations of solar convection which we used to synthesize spectral intensity profiles corresponding to disc centre. A differential approach is used to quantify the changes in theoretical equivalent width of a set of 28 iron spectral lines spanning a wide range in lambda, excitation potential, oscillator strength, Land\'e factor, and formation height. The lines were computed in LTE using the spectral synthesis code LILIA. We used input magnetoconvection snapshots covering 50 minutes of solar evolution and belonging to series having an average vertical magnetic flux density of 0, 50, 100 and 200 G. For the relevant calculations we used the Copenhagen Stagger code. The presence of magnetic fields causes both a direct (Zeeman-broadening) effect on spectral lines with non-zero Land\'e factor and an indirect effect on temperature-sensitive lines via a change in the photospheric T-tau stratification. The corresponding correction in the estimated atomic abundance ranges from a few hundredths of a dex up to |Delta log(Fe)| ~ 0.15 dex, depending on the spectral line and on the amount of average magnetic flux within the range of values we considered. The Zeeman-broadening effect gains relatively more importance in the IR. The largest modification to previous solar abundance determinations based on visible spectral lines is instead due to the indirect effect, i.e., the line-weakening caused by a warmer stratification on an optical depth scale. Our results indicate that the average solar iron abundance obtained when using magnetoconvection models can be 0.03-0.11 dex higher than when using the simpler HD convection approach. We demonstrate that accounting for magnetic flux is important in state-of-the-art solar photospheric abundance determinations based on 3D simulations.Comment: 12 pages, 7 figures, A&A in pres

Thermodynamic fluctuations in solar photospheric three-dimensional convection simulations and observations

Numerical 3D radiative (M)HD simulations of solar convection are used to understand the physical properties of the solar photosphere. To validate this approach, it is important to check that no excessive thermodynamic fluctuations arise as a consequence of the partially incomplete treatment of radiative transfer. We investigate the realism of 3D convection simulations carried out with the Stagger code. We compared the characteristic properties of several spectral lines in solar disc centre observations with spectra synthesized from the simulations. We degraded the synthetic spectra to the spatial resolution of the observations using the continuum intensity distribution. We estimated the necessary spectral degradation by comparing atlas spectra with averaged observed spectra. In addition to deriving a set of line parameters directly, we used the SIR code to invert the spectra. Most of the line parameters from the observational data are matched well by the degraded simulation spectra. The inversions predict a macroturbulent velocity below 10 m/s for the simulation at full spatial resolution, whereas they yield ~< 1000 m/s at a spatial resolution of 0.3". The temperature fluctuations in the inversion of the degraded simulation do not exceed those from the observational data (of the order of 100-200 K rms for -2<log tau<-0.5). The comparison of line parameters in spatially averaged profiles with the averaged values of line parameters in spatially resolved profiles indicates a significant change of (average) line properties at a spatial scale between 0.13" and 0.3". Up to a spatial resolution of 0.3", we find no indications of the presence of excessive thermodynamic fluctuations in the 3D HD simulation. To definitely confirm that simulations without spatial degradation contain fully realistic thermodynamic fluctuations requires observations at even better spatial resolution.Comment: 21 pages, 15 figures + 2 pages Appendix, accepted for publication in A&A; v2 version: corrected for an error in the calculation of stray-light estimates, for details see the Corrigendum to A&A, 2013, 557, 109 (DOI: 10.1051/0004-6361/201321596). Corrected text and numbers are in bold font. Apart from the stray-light estimates, nothing in the rest of the paper was affected by the erro

Is there a reentrant glass in binary mixtures?

By employing computer simulations for a model binary mixture, we show that a reentrant glass transition upon adding a second component only occurs if the ratio $\alpha$ of the short-time mobilities between the glass-forming component and the additive is sufficiently small. For $\alpha \approx 1$, there is no reentrant glass, even if the size asymmetry between the two components is large, in accordance with two-component mode coupling theory. For $\alpha \ll 1$, on the other hand, the reentrant glass is observed and reproduced only by an effective one-component mode coupling theory.Comment: 4 pages, 3 figure

C, N, O Abundances in the Most Metal-Poor Damped Lyman alpha Systems

This study focuses on some of the most metal-poor damped Lyman alpha absorbers known in the spectra of high redshift QSOs, using new and archival observations obtained with UV-sensitive echelle spectrographs on the Keck and VLT telescopes. The weakness and simple velocity structure of the absorption lines in these systems allows us to measure the abundances of several elements, and in particular those of C, N, and O, a group that is difficult to study in DLAs of more typical metallicities. We find that when the oxygen abundance is less than about 1/100 of solar, the C/O ratio in high redshift DLAs and sub-DLAs matches that of halo stars of similar metallicity and shows higher values than expected from galactic chemical evolution models based on conventional stellar yields. Furthermore, there are indications that at these low metallicities the N/O ratio may also be above simple expectations and may exhibit a minimum value, as proposed by Centurion and her collaborators in 2003. Both results can be interpreted as evidence for enhanced production of C and N by massive stars in the first few episodes of star formation, in our Galaxy and in the distant proto-galaxies seen as QSO absorbers. The higher stellar yields implied may have an origin in stellar rotation which promotes mixing in the stars' interiors, as considered in some recent model calculations. We briefly discuss the relevance of these results to current ideas on the origin of metals in the intergalactic medium and the universality of the stellar initial mass function.Comment: 17 pages, 9 Figures, Accepted for publication in Monthly Notices of the Royal Astronomical Societ

Molecular mode-coupling theory for supercooled liquids: Application to water

We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple atomic liquids, and then extended to the analysis of liquids composed by linear molecules, is here generalized to systems of arbitrarily shaped, rigid molecules. We compare the predictions of the theory for the $q$-vector dependence of the molecular nonergodicity parameters, calculated by solving numerically the molecular MCT equations in two different approximation schemes, with ``exact'' results calculated from a molecular dynamics simulation of supercooled water. The agreement between theory and simulation data supports the view that MCT succeeds in describing the dynamics of supercooled molecular liquids, even for network forming ones.Comment: 22 pages 4 figures Late

Dynamics in a supercooled molecular liquid: Theory and Simulations

We report extensive simulations of liquid supercooled states for a simple three-sites molecular model, introduced by Lewis and Wahnstr"om [L. J. Lewis and G. Wahnstr"om, Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of ortho-terphenyl. The large system size and the long simulation length allow to calculate very precisely --- in a large q-vector range --- self and collective correlation functions, providing a clean and simple reference model for theoretical descriptions of molecular liquids in supercooled states. The time and wavevector dependence of the site-site correlation functions are compared with detailed predictions based on ideal mode-coupling theory, neglecting the molecular constraints. Except for the wavevector region where the dynamics is controlled by the center of mass (around 9 nm-1), the theoretical predictions compare very well with the simulation data.

Test of the semischematic model for a liquid of linear molecules

We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and numerical results from a molecular dynamics simulation, both for the time and the wave-vector dependence of the COM density-density correlation function. We discuss the relationship between the presented analysis and the results from an approximate solution of the equations from molecular mode-coupling theory [R. Schilling and T. Scheidsteger, Phys. Rev. E 56 2932 (1997)].Comment: Revtex, 10 pages, 4 figure

Equilibration times in numerical simulation of structural glasses: Comparing parallel tempering and conventional molecular dynamics

Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of discrete spin-glass model configurations, has recently been applied in the study of supercooled structural glasses. We present an investigation of the ability of parallel tempering to properly sample the liquid configuration space at different temperatures, by mapping the PT dynamics into the dynamics of the closest local potential energy minima (inherent structures). Comparing the PT equilibration process with the standard molecular dynamics equilibration process we find that the PT does not increase the speed of equilibration of the (slow) configurational degrees of freedom.Comment: 5 pages, 3 figure