The nearby red supergiant (RSG) Betelgeuse has a complex circumstellar medium out to at least 0.5 parsecs from its surface, shaped by its mass-loss history within the past ≈ 0.1 Myr, its environment, and its motion through the interstellar medium (ISM). In principle its mass-loss history can be constrained by comparing hydrodynamic models with observations. Observations and numerical simulations indicate that Betelgeuse has a very young bow shock, hence the star may have only recently become a RSG. To test this possibility we calculated a stellar evolution model for a single star with properties consistent with Betelgeuse. We incorporated the resulting evolving stellar wind into 2D hydrodynamic simulations to model a runaway blue supergiant (BSG) undergoing the transition to a RSG near the end of its life. The collapsing BSG wind bubble induces a bow shock-shaped inner shell which at least superficially resembles Betelgeuse's bow shock, and has a similar mass. Surrounding this is the larger-scale retreating bow shock generated by the now defunct BSG wind's interaction with the ISM. We investigate whether this outer shell could explain the bar feature located (at least in projection) just in front of Betelgeuse's bow shock.

Recently the calculated standard reduction potentials of the radical-cations of N-methyl substituted DNA bases have been reported that agree fairly well with the experimental results. However, there are issues reflecting the fact that the experimental results usually relate to the couple Eo(Nuc•,H+/NucH+), whereas the calculated results are for the Eo(Nuc•+/Nuc) couple. To calculate the midpoint reduction potential at pH 7 (Em7), it is important to have accurate acid dissociation constants (pKs) for both ground-state bases and their radicals, and the effects of uncertainty in some of these values (e.g., that of the adenosine radical) must be considered. Calculations of the pKs of the radicals of the nucleic acid bases (as nucleosides) have been performed to explore the effects the various pKs have on calculating the values of Em7 and to see what improvements can be made with the accuracy of the calculations.

A complete circuit, consisting of a zigzag-edge single-walled carbon nanotube (zSWCNT) as a gate with attached transacetylene chains anchoring 2-mercaptopyridine residues as conducting junctions and gold clusters as electrodes, is investigated by density functional theory, with both plane-wave and atom-centered Gaussian bases. Spin polarization is found to be preserved in zSWCNTs upon covalent grafting of the conducting substituents, and spin conductivity is observed through the entire circuit. These findings are relatively insensitive to the zSWCNT diameter and the gold cluster size. This suggests that the present design may be an interesting candidate for a nanotube-based spin filter prototype.

A density functional theory study accounting for van der Waals interactions reveals the potential of metal surface vacancies as anchor points for the construction of user-defined 2D patterns of adsorbate molecules via a controlled self-assembly process. Vice versa, energetic criteria indicate the formation of regular adsorbate-induced vacancies after adsorbate self-assembly on clean surfaces. These processes are exemplified by adsorbing C60 fullerene on Al(111), Au(111), and Be(0001) surfaces with and without single, triple, and septuple atom pits. An analysis of vacancy-adatom formation energetics precedes the study of the adsorption processes.

Betelgeuse, a nearby red supergiant, is a fast-moving star with a powerful stellar wind that drives a bow shock into its surroundings1-4. This picture has been challenged by the discovery of a dense and almost static shell5 that is three times closer to the star than the bow shock and has been decelerated by some external force. The two physically distinct structures cannot both be formed by the hydrodynamic interaction of the wind with the interstellar medium. Here we report that a model in which Betelgeuse's wind is photoionized by radiation from external sources can explain the static shell without requiring a new understanding of the bow shock. Pressure from the photoionized wind generates a standing shock in the neutral part of the wind and forms an almost static, photoionization-confined shell. Other red supergiants should have much more massive shells than Betelgeuse, because the photoionization-confined shell traps up to 35 per cent of all mass lost during the red supergiant phase, confining this gas close to the star until it explodes. After the supernova explosion, massive shells dramatically affect the supernova light curve, providing a natural explanation for the many supernovae that have signatures of circumstellar interaction.

In spite of extensive investigations of ethylene adsorbed on graphite, bundles of nanotubes, and crystals of fullerenes, little is known about the existence of commensurate phases; they have escaped detection in almost all previous work. Here we present a combined experimental and theoretical study of ethylene adsorbed on free C60 and its aggregates. The ion yield of (C60)m(C2H4)n+ measured by mass spectrometry reveals a propensity to form a structurally ordered phase on monomers, dimers and trimers of C60 in which all sterically accessible hollow sites over carbon rings are occupied. Presumably the enhancement of the corrugation by the curvature of the fullerene surface favors this phase which is akin to a hypothetical 1 × 1 phase on graphite. Experimental data also reveal the number of molecules in groove sites of the C60 dimer through tetramer. The identity of the sites, adsorption energies and orientations of the adsorbed molecules are determined by molecular dynamics calculations based on quantum chemical potentials, as well as density functional theory. The decrease in orientational order with increasing temperature is also explored in the simulations whereas in the experiment it is impossible to vary the temperature.

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Refractive indices of typical liquid-forming organic materials are calculated by computation from first principles in conjunction with molecular dynamics simulation. The molecular polarizability is obtained by density functional theory using the B3LYP potential, while the equilibrium density in the liquid phase is calculated utilizing the COMPASS force field. This combination of procedures is shown to provide an economical methodology for estimating the refractive indices of a wide range of organic species. By the standard of experiment, both the trends and the magnitudes of the available data are reproduced with good accuracy.

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