Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics

We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account. The ab initio potential-energy surface (PES) is found to be very strongly corrugated. In particular we discuss the influence of tunneling, zero-point vibrations, localization of the nuclei's wave function when narrow valleys of the PES are passed, steering of the approaching H_2 molecules towards low energy barrier configurations, and the time scales of the center of mass motion and the other degrees of freedom. Several ``established'' concepts, which were derived from low-dimensional dynamical studies, are shown to be not valid.Comment: 4 pages, 3 figures, submitted to Surf. Sci. Lett. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Gauge Fields and Space-Time

In this article I attempt to collect some ideas,opinions and formulae which may be useful in solving the problem of gauge/ string / space-time correspondence This includes the validity of D-brane representation, counting of gauge-invariant words, relations between the null states and the Yang-Mills equations and the discussion of the strong coupling limit of the string sigma model. The article is based on the talk given at the "Odyssey 2001" conference.Comment: 20 page

Gauging the three-nucleon spectator equation

We derive relativistic three-dimensional integral equations describing the interaction of the three-nucleon system with an external electromagnetic field. Our equations are unitary, gauge invariant, and they conserve charge. This has been achieved by applying the recently introduced gauging of equations method to the three-nucleon spectator equations where spectator nucleons are always on mass shell. As a result, the external photon is attached to all possible places in the strong interaction model, so that current and charge conservation are implemented in the theoretically correct fashion. Explicit expressions are given for the three-nucleon bound state electromagnetic current, as well as the transition currents for the scattering processes \gamma He3 -> NNN, Nd -> \gamma Nd, and \gamma He3 -> Nd. As a result, a unified covariant three-dimensional description of the NNN-\gamma NNN system is achieved.Comment: 23 pages, REVTeX, epsf, 4 Postscript figure

Emergent bipartiteness in a society of knights and knaves

We propose a simple model of a social network based on so-called knights-and-knaves puzzles. The model describes the formation of networks between two classes of agents where links are formed by agents introducing their neighbours to others of their own class. We show that if the proportion of knights and knaves is within a certain range, the network self-organizes to a perfectly bipartite state. However, if the excess of one of the two classes is greater than a threshold value, bipartiteness is not observed. We offer a detailed theoretical analysis for the behaviour of the model, investigate its behaviou r in the thermodynamic limit, and argue that it provides a simple example of a topology-driven model whose behaviour is strongly reminiscent of a first-order phase transitions far from equilibrium.Comment: 12 pages, 5 figure

Formation of nanosized strontium substituted hydroxyapatites

Incorporation of specific elements into calcium phosphates offers the combination of a bioactive material and a therapeutic effect. This is important for improving the integration of implants as well as treating medical conditions. Strontium is a suitable candidate and displays the ability to stimulate bone growth and reducing bone resorption. This study investigated the formation of strontium carbonated hydroxyapatite nanoparticles from an amorphous phase. Crystallization of carbonated hydroxyapatite occurred at 585 oC, but samples with an intended 25% and 75% replacement of calcium with strontium crystallized at 624 oC. Heat treatment at the crystallization temperature revealed that strontium free apatite does not crystallize in 5 minutes, but an increasing strontium concentration leads to a higher rate of crystallization. X-ray diffraction patterns suggest that it may be difficult to include strontium, but higher strontium concentrations are possibly included with ease in the lattice. This work has produced a nanosized apatite accompanied by an amorphous phase after a short heat-treatment time. This offers a range of features that collectively show great promise for significantly enhancing the release of strontium for improved bone therapeutic effects

The stability of the spectator, Dirac, and Salpeter equations for mesons

Mesons are made of quark-antiquark pairs held together by the strong force. The one channel spectator, Dirac, and Salpeter equations can each be used to model this pairing. We look at cases where the relativistic kernel of these equations corresponds to a time-like vector exchange, a scalar exchange, or a linear combination of the two. Since the model used in this paper describes mesons which cannot decay physically, the equations must describe stable states. We find that this requirement is not always satisfied, and give a complete discussion of the conditions under which the various equations give unphysical, unstable solutions

Calculating the Rest Tension for a Polymer of String Bits

We explore the application of approximation schemes from many body physics, including the Hartree-Fock method and random phase approximation (RPA), to the problem of analyzing the low energy excitations of a polymer chain made up of bosonic string bits. We accordingly obtain an expression for the rest tension $T_0$ of the bosonic relativistic string in terms of the parameters characterizing the microscopic string bit dynamics. We first derive an exact connection between the string tension and a certain correlation function of the many-body string bit system. This connection is made for an arbitrary interaction potential between string bits and relies on an exact dipole sum rule. We then review an earlier calculation by Goldstone of the low energy excitations of a polymer chain using RPA. We assess the accuracy of the RPA by calculating the first order corrections. For this purpose we specialize to the unique scale invariant potential, namely an attractive delta function potential in two (transverse) dimensions. We find that the corrections are large, and discuss a method for summing the large terms. The corrections to this improved RPA are roughly 15\%.Comment: 44 pages, phyzzx, psfig required, Univ. of Florida preprint, UFIFT-HEP-94

Detection of the tagged or untagged photons in acousto-optic imaging of thick highly scattering media by photorefractive adaptive holography

We propose an original adaptive wavefront holographic setup based on the photorefractive effect (PR), to make real-time measurements of acousto-optic signals in thick scattering media, with a high flux collection at high rates for breast tumor detection. We describe here our present state of art and understanding on the problem of breast imaging with PR detection of the acousto-optic signal

Electronic, dynamical and superconducting properties of CaBeSi

We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this makes possible a direct comparison of the electronic and vibrational properties and the electron-phonon interaction of the two materials. Despite the many similarities with MgB2 (e.g. sigma bands at the Fermi level and a larger Fermi surface nesting), according to our calculations CaBeSi has a very low critical temperature (Tc ~ 0.4 K, consistent with the experiment). CaBeSi exhibits a complex gap structure, with three gaps at Fermi level: besides the two sigma and pi gaps, present also in MgB2, the appearance of a third gap is related to the anisotropy of the Coulomb repulsion, acting in different way on the bonding and antibonding electronic pi states.Comment: 6 pages, 5 figure