Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma

Age spread in Galactic star forming region W3 Main

We present near-infrared JHKs imaging as well as K-band multi-object spectroscopy of the massive stellar content of W3 Main using LUCI at the LBT. We confirm 13 OB stars by their absorption line spectra in W3 Main and spectral types between O5V and B4V have been found. Three massive Young Stellar Objects are identified by their emission line spectra and near-infrared excess. From our spectrophotometric analysis of the massive stars and the nature of their surrounding HII regions we derive the evolutionary sequence of W3 Main and we find an age spread of 2-3 Myr.Comment: 4 pages, 2 figures, To appear in conference proceedings of "370 years of Astronomy in Utrecht

Micro-Capsules in Shear Flow

This paper deals with flow-induced shape transitions of elastic capsules. The state of the art concerning both theory and experiments is briefly reviewed starting with dynamically induced small deformation of initially spherical capsules and the formation of wrinkles on polymerized membranes. Initially non-spherical capsules show tumbling and tank-treading motion in shear flow. Theoretical descriptions of the transition between these two types of motion assuming a fixed shape are at variance with the full capsule dynamics obtained numerically. To resolve the discrepancy, we expand the exact equations of motion for small deformations and find that shape changes play a dominant role. We classify the dynamical phase transitions and obtain numerical and analytical results for the phase boundaries as a function of viscosity contrast, shear and elongational flow rate. We conclude with perspectives on timedependent flow, on shear-induced unbinding from surfaces, on the role of thermal fluctuations, and on applying the concepts of stochastic thermodynamics to these systems.Comment: 34 pages, 15 figure

Stochastic thermodynamics of chemical reaction networks

For chemical reaction networks described by a master equation, we define energy and entropy on a stochastic trajectory and develop a consistent nonequilibrium thermodynamic description along a single stochastic trajectory of reaction events. A first-law like energy balance relates internal energy, applied (chemical) work and dissipated heat for every single reaction. Entropy production along a single trajectory involves a sum over changes in the entropy of the network itself and the entropy of the medium. The latter is given by the exchanged heat identified through the first law. Total entropy production is constrained by an integral fluctuation theorem for networks arbitrarily driven by time-dependent rates and a detailed fluctuation theorem for networks in the steady state. Further exact relations like a generalized Jarzynski relation and a generalized Clausius inequality are discussed. We illustrate these results for a three-species cyclic reaction network which exhibits nonequilibrium steady states as well as transitions between different steady states.Comment: 14 pages, 2 figures, accepted for publication in J. Chem. Phy

Proper ferroelastic phase transitions in thin epitaxial films with symmetry-conserving and symmetry-breaking misfit strains

We study how the ferroelastic domain structure sets in in an epitaxial film of a material with second order proper ferroelastic transition. The domain structures considered are similar to either $a_{1}/a_{2}/a_{1}/a_{2}$ or $c/a/c/a$ structures in perovskite ferroelectrics. If the "extrinsic" misfit strain, not associated with the transition, does not break the symmetry of the high-temperature phase, the phase transition in the film occurs at somewhat lower temperature compared to the bulk. The loss of stability then occurs with respect to a sinusoidal strain wave, which evolves into the domain structure with practically the same geometry and approximately the same period. In the presence of the symmetry-breaking component of the misfit strain ("extrinsic" misfit) the character of the phase transition is qualitatively different. In this case it is a {\em topological} transition between single-domain and multi-domain states, which starts from a low density of the domain walls.Comment: 7 pages, 2 figures, REVTeX 3.

Elastic deformation of a fluid membrane upon colloid binding

When a colloidal particle adheres to a fluid membrane, it induces elastic deformations in the membrane which oppose its own binding. The structural and energetic aspects of this balance are theoretically studied within the framework of a Helfrich Hamiltonian. Based on the full nonlinear shape equations for the membrane profile, a line of continuous binding transitions and a second line of discontinuous envelopment transitions are found, which meet at an unusual triple point. The regime of low tension is studied analytically using a small gradient expansion, while in the limit of large tension scaling arguments are derived which quantify the asymptotic behavior of phase boundary, degree of wrapping, and energy barrier. The maturation of animal viruses by budding is discussed as a biological example of such colloid-membrane interaction events.Comment: 14 pages, 9 figures, REVTeX style, follow-up on cond-mat/021242

Development of a chromium-thoria alloy

Low temperature ductility and high temperature strength of pure chromium and chromium-thoria alloy prepared from vapor deposited powder

Line Defects in Molybdenum Disulfide Layers

Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the occurrence of intrinsic defects in MoS2 layers, known as inversion domains, where the layer changes its direction through a line defect. The line defects are observed experimentally by atomic resolution TEM. The structures were modeled and the stability and electronic properties of the defects were calculated using quantum-mechanical calculations based on the Density-Functional Tight-Binding method. The results of these calculations indicate the occurrence of new states within the band gap of the semiconducting MoS2. The most stable non-stoichiometric defect structures are observed experimentally, one of which contains metallic Mo-Mo bonds and another one bridging S atoms

Modulation of the charge transfer and photophysical properties in non-fused tetrathiafulvalene-benzothiadiazole derivatives

Bis(thiomethyl)- and bis(thiohexyl)-tetrathiafulvalene-bromo-benzothiadiazoles, containing electron donor tetrathiafulvalene (TTF) and electron acceptor benzothiadiazole (BTD) units, have been prepared by Stille coupling reactions between the TTF-SnMe3 precursors and BTD-Br2. In another series of experiments, TTF-acetylene-BTD compounds have been synthesized by Sonogashira coupling between either TTF-acetylenes and BTD-Br2 in low yields, or TTF-iodine and BTD-acetylene in moderate yields. In the compound TTF-C [[triple bond, length as m-dash]] C-BTD the TTF and BTD units are coplanar in the solid state, as shown by the single crystal X-ray structure, and there is segregation in the packing between the donor and acceptor units. All the derivatives have good electron donor properties, as determined by cyclic voltammetry measurements, and they can also be reversibly reduced thanks to the presence of the BTD moiety. UV-visible spectroscopy and photophysical investigations show the presence of an intramolecular charge transfer (ICT) band and an emission band originating from the charge transfer. Both the absorption and the emission are modulated by the substitution scheme and the insertion of the acetylenic bridge

A Bestiary of Higher Dimensional Taub-NUT-AdS Spacetimes

We present a menagerie of solutions to the vacuum Einstein equations in six, eight and ten dimensions. These solutions describe spacetimes which are either locally asymptotically adS or locally asymptotically flat, and which have non-trivial topology. We discuss the global structure of these solutions, and their relevance within the context of M-theory.Comment: 11 pages, LaTex(v4: Comments and references added