Molecular Dynamics Simulations of Homogeneous Nucleation

Nucleation is the first step in a phase transition where small nuclei of the new phase start appearing in the metastable old phase, such as the appearance of small liquid clusters in a supersaturated vapor. Nucleation is important in various industrial and natural processes, including atmospheric new particle formation: between 20 % to 80 % of atmospheric particle concentration is due to nucleation. These atmospheric aerosol particles have a significant effect both on climate and human health. Different simulation methods are often applied when studying things that are difficult or even impossible to measure, or when trying to distinguish between the merits of various theoretical approaches. Such simulation methods include, among others, molecular dynamics and Monte Carlo simulations. In this work molecular dynamics simulations of the homogeneous nucleation of Lennard-Jones argon have been performed. Homogeneous means that the nucleation does not occur on a pre-existing surface. The simulations include runs where the starting configuration is a supersaturated vapor and the nucleation event is observed during the simulation (direct simulations), as well as simulations of a cluster in equilibrium with a surrounding vapor (indirect simulations). The latter type are a necessity when the conditions prevent the occurrence of a nucleation event in a reasonable timeframe in the direct simulations. The effect of various temperature control schemes on the nucleation rate (the rate of appearance of clusters that are equally able to grow to macroscopic sizes and to evaporate) was studied and found to be relatively small. The method to extract the nucleation rate was also found to be of minor importance. The cluster sizes from direct and indirect simulations were used in conjunction with the nucleation theorem to calculate formation free energies for the clusters in the indirect simulations. The results agreed with density functional theory, but were higher than values from Monte Carlo simulations. The formation energies were also used to calculate surface tension for the clusters. The sizes of the clusters in the direct and indirect simulations were compared, showing that the direct simulation clusters have more atoms between the liquid-like core of the cluster and the surrounding vapor. Finally, the performance of various nucleation theories in predicting simulated nucleation rates was investigated, and the results among other things highlighted once again the inadequacy of the classical nucleation theory that is commonly employed in nucleation studies.

On global solar dynamo simulations

Global dynamo simulations solving the equations of magnetohydrodynamics (MHD) have been a tool of astrophysicists who try to understand the magnetism of the Sun for several decades now. During recent years many fundamental issues in dynamo theory have been studied in detail by means of local numerical simulations that simplify the problem and allow the study of physical effects in isolation. Global simulations, however, continue to suffer from the age-old problem of too low spatial resolution, leading to much lower Reynolds numbers and scale separation than in the Sun. Reproducing the internal rotation of the Sun, which plays a crucual role in the dynamo process, has also turned out to be a very difficult problem. In the present paper the current status of global dynamo simulations of the Sun is reviewed. Emphasis is put on efforts to understand how the large-scale magnetic fields, i.e. whose length scale is greater than the scale of turbulence, are generated in the Sun. Some lessons from mean-field theory and local simulations are reviewed and their possible implications to the global models are discussed. Possible remedies to some of the current issues of the solar simulations are put forward.

3D MHD simulations of subsurface convection in OB stars

During their main sequence evolution, massive stars can develop convective regions very close to their surface. These regions are caused by an opacity peak associated with iron ionization. Cantiello et al. (2009) found a possible connection between the presence of sub-photospheric convective motions and small scale stochastic velocities in the photosphere of early-type stars. This supports a physical mechanism where microturbulence is caused by waves that are triggered by subsurface convection zones. They further suggest that clumping in the inner parts of the winds of OB stars could be related to subsurface convection, and that the convective layers may also be responsible for stochastic excitation of non-radial pulsations. Furthermore, magnetic fields produced in the iron convection zone could appear at the surface of such massive stars. Therefore subsurface convection could be responsible for the occurrence of observable phenomena such as line profile variability and discrete absorption components. These phenomena have been observed for decades, but still evade a clear theoretical explanation. Here we present preliminary results from 3D MHD simulations of such subsurface convection.