Grafted Rods: A Tilting Phase Transition

A tilting phase transition is predicted for systems comprising rod like molecules which are irreversibly grafted to a flat surface, so that the non interacting rods are perpendicularly oriented. The transition is controlled by the grafting density $\rho$. It occurs as $\rho$ increases as a result of the interplay between two energies. Tilt is favoured by the van-der-Waals attraction between the rods. It is opposed by the bending elasticity of the grafting functionality. The role of temperature is discussed, and the tilting mechanism is compared to other tilting transitions reported in the literature.Comment: 21 pages, 2 figures, to appear in Journal de Physique I

Evolution of Directed Triangle Motifs in the Google+ OSN

Motifs are a fundamental building block and distinguishing feature of networks. While characteristic motif distribution have been found in many networks, very little is known today about the evolution of network motifs. This paper studies the most important motifs in social networks, triangles, and how directed triangle motifs change over time. Our chosen subject is one of the largest Online Social Networks, Google+. Google+ has two distinguishing features that make it particularly interesting: (1) it is a directed network, which yields a rich set of triangle motifs, and (2) it is a young and fast evolving network, whose role in the OSN space is still not fully understood. For the purpose of this study, we crawled the network over a time period of six weeks, collecting several snapshots. We find that some triangle types display significant dynamics, e.g., for some specific initial types, up to 20% of the instances evolve to other types. Due to the fast growth of the OSN in the observed time period, many new triangles emerge. We also observe that many triangles evolve into less-connected motifs (with less edges), suggesting that growth also comes with pruning. We complement the topological study by also considering publicly available user profile data (mostly geographic locations). The corresponding results shed some light on the semantics of the triangle motifs. Indeed, we find that users in more symmetric triangle motifs live closer together, indicating more personal relationships. In contrast, asymmetric links in motifs often point to faraway users with a high in-degree (celebrities)

Monte Carlo simulations of copolymers at homopolymer interfaces: Interfacial structure as a function of the copolymer density

By means of extensive Monte Carlo simulations of the bond fluctuation model, we study the effect of adding AB diblock copolymers on the properties of an interface between demixed homopolymer phases. The parameters are chosen such that the homopolymers are strongly segregated, and the whole range of copolymer concentrations in the two phase coexistence region is scanned. We compare the ``mushroom'' regime, in which copolymers are diluted and do not interact with each other, with the ``wet brush'' regime, where copolymers overlap and stretch, but are still swollen by the homopolymers. A ``dry brush'' regime is never entered for our choice of chain lengths. ``Intrinsic'' profiles are calculated using a block analysis method introduced by us in earlier work. We discuss density profiles, orientational profiles and contact number profiles. In general, the features of the profiles are similar at all copolymer concentrations, however, the profiles in the concentrated regime are much broader than in the dilute regime. The results compare well with self-consistent field calculations.Comment: to appear in J. Chem. Phy

Thermal Fluctuations in a Lamellar Phase of a Binary Amphiphile-Solvent Mixture: A Molecular Dynamics Study

We investigate thermal fluctuations in a smectic A phase of an amphiphile-solvent mixture with molecular dynamics simulations. We use an idealized model system, where solvent particles are represented by simple beads, and amphiphiles by bead-and-spring tetramers. At a solvent bead fraction of 20 % and sufficiently low temperature, the amphiphiles self-assemble into a highly oriented lamellar phase. Our study aims at comparing the structure of this phase with the predictions of the elastic theory of thermally fluctuating fluid membrane stacks [Lei et al., J. Phys. II 5, 1155 (1995)]. We suggest a method which permits to calculate the bending rigidity and compressibility modulus of the lamellar stack from the simulation data. The simulation results are in reasonable agreement with the theory

Evolution of the Dependence of Residual Lifetimes

We investigate the dependence properties of a vector of residual lifetimes by means of the copula associated with the conditional distribution function. In particular, the evolution of positive dependence properties (like quadrant dependence and total positivity) are analyzed and expressions for the evolution of measures of association are given

Device for in-situ cleaving of hard crystals

Cleaving crystals in a vacuum chamber is a simple method for obtaining atomically flat and clean surfaces for materials that have a preferential cleaving plane. Most in-situ cleavers use parallel cutting edges that are applied from two sides on the sample. We found in ambient experiments that diagonal cutting pliers, where the cleavage force is introduced in a single point instead of a line work very well also for hard materials. Here, we incorporate the diagonal cutting plier principle in a design compatible with ultra-high vacuum requirements. We show optical microscopy (mm scale) and atomic force microscopy (atomic scale) images of NiO(001) surfaces cleaved with this device.Comment: 7 pages, 3 figures Submitted to Review of Scientific Instruments (2005

Chemical ordering and composition fluctuations at the (001) surface of the Fe-Ni Invar alloy

We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe atoms slightly shifted outwards and the Ni atoms inwards. This is consistent with the observation that the atoms in the surface layer can be chemically distinguished in the STM image: brighter spots (corrugation maxima with increased apparent height) indicate iron atoms, darker ones nickel atoms. This chemical contrast reveals a c2x2 chemical order (50% Fe) with frequent Fe-rich defects on Invar alloy surface. The calculations also indicate that subsurface composition fluctuations may additionally modulate the apparent height of the surface atoms. The STM images show that this effect is pronounced compared to the surfaces of other disordered alloys, which suggests that some chemical order and corresponding concentration fluctuations exist also in the subsurface layers of Invar alloy. In addition, detailed electronic structure calculations allow us to identify the nature of a distinct peak below the Fermi level observed in the tunneling spectra. This peak corresponds to a surface resonance band which is particularly pronounced in iron-rich surface regions and provides a second type of chemical contrast with less spatial resolution but one that is essentially independent of the subsurface composition.Comment: 7 pages, 5 figure

Somatostatin agonist pasireotide inhibits exercise stimulated growth in the male Siberian hamster (Phodopus sungorus)

R.Dumbell was supported by a University of Aberdeen PhD studentship and a research visit grant awarded by the British Society of Neuroendocrinology. Further support was provided by the Scottish Government Rural and Environment Science and Analytical Services Division (Barrett and the German Research Foundation (DFG; STE 331/8-1; Steinlechner lab). We are grateful for technical assistance from Dana Wilson at RINH and Siegried Hiliken at UVMH, and thank Dr Claus-Dieter Mayer of Biomathematics & Statistics Scotland for valuable advice on statistical analysis.Peer reviewedPostprin

Analytical Rebridging Monte Carlo: Application to cis/trans Isomerization in Proline-Containing, Cyclic Peptides

We present a new method, the analytical rebridging scheme, for Monte Carlo simulation of proline-containing, cyclic peptides. The cis/trans isomerization is accommodated by allowing for two states of the amide bond. We apply our method to five peptides that have been previously characterized by NMR methods. Our simulations achieve effective equilibration and agree well with experimental data in all cases. We discuss the importance of effective equilibration and the role of bond flexibility and solvent effects on the predicted equilibrium properties.Comment: 29 pages, 8 PostScript figures, LaTeX source. to appear in J. Chem. Phys., 199