Internal state of granular assemblies near random close packing

The structure of random sphere packings in mechanical equilibrium in prescribed stress states, as studied by molecular dynamics simulations, strongly depends on the assembling procedure. Frictionless packings in the limit of low pressure are devoid of dilatancy, and consequently share the same random close packing density, but exhibit fabric anisotropy related to stress anisotropy. Efficient compaction methods can be viewed as routes to circumvent the influence of friction. Simulations designed to resemble two such procedures, lubrication and vibration (or ``tapping'') show that the resulting granular structures differ, the less dense one having, remarkably, the larger coordination number. Density, coordination number and fabric can thus vary independently. Calculations of elastic moduli and comparisons with experimental results suggest that measurable elastic properties provide information on those important internal state variables.Comment: March 12, 200

Density profiles in a classical Coulomb fluid near a dielectric wall. II. Weak-coupling systematic expansions

In the framework of the grand-canonical ensemble of statistical mechanics, we give an exact diagrammatic representation of the density profiles in a classical multicomponent plasma near a dielectric wall. By a reorganization of Mayer diagrams for the fugacity expansions of the densities, we exhibit how the long-range of both the self-energy and pair interaction are exponentially screened at large distances from the wall. However, the self-energy due to Coulomb interaction with images still diverges in the vicinity of the dielectric wall and the variation of the density is drastically different at short or large distances from the wall. This variation is involved in the inhomogeneous Debye-H\"uckel equation obeyed by the screened pair potential. Then the main difficulty lies in the determination of the latter potential at every distance. We solve this problem by devising a systematic expansion with respect to the ratio of the fundamental length scales involved in the two coulombic effects at stake. (The application of this method to a plasma confined between two ideally conducting plates and to a quantum plasma will be presented elsewhere). As a result we derive the exact analytical perturbative expressions for the density profiles up to first order in the coupling between charges. The mean-field approach displayed in Paper I is then justified.Comment: 37 pages, 5 figure

Density profiles in a classical Coulomb fluid near a dielectric wall. I. Mean-field scheme

The equilibrium density profiles in a classical multicomponent plasma near a hard wall made with a dielectric material characterized by a relative dielectric constant \ew are studied from the first Born-Green-Yvon equation combined with Poisson equation in a regime where Coulomb coupling is weak inside the fluid. In order to prevent the collapse between charges with opposite signs or between each charge and its dielectric image inside the wall when \ew >1, hard-core repulsions are added to the Coulomb pair interaction. The charge-image interaction cannot be treated perturbatively and the density profiles vary very fast in the vicinity of the wall when \ew \neq 1. The formal solution of the associated inhomogeneous Debye-H\"uckel equations will be given in Paper II, together with a systematic fugacity expansion which allows to retrieve the results obtained from the truncated \bgy hierarchy. In the present paper the exact density profiles are calculated analytically up to first order in the coupling parameter. The expressions show the interplay between three effects~: the geometric repulsion from the impenetrable wall; the electrostatic effective attraction (\ew >1) or repulsion (\ew <1) due to its dielectric response; and the Coulomb interaction between each charge and the potential drop created by the electric layer which appears as soon as the system is not symmetric. We exhibit how the charge density profile evolves between a structure with two oppositely-charged layers and a three-layer organization when \ew varies. (The case of two ideally conducting walls will be displayed elsewhere)Comment: 32 pages, 11 figure

Synthesis of New Chiral N-Heterocyclic Carbenes and Abnormal Carbenes

Chapter 1 Carbenes have fascinated organic chemists ever since the first evidence of their existence. The isolation and first crystallographic analysis of a stable NHC by Arduengo, in 1991, has had a major impact on the application of NHCs in chemistry. NHCs are widely used as ligands for transition metals, but also as catalysts in their own right. The aim of this project is to synthesise novel monodentate chiral NHCs 1 in order to induce a high level of stereocontrol in a selection of asymmetric reactions. The rigid ring structure, C2 symmetry and the presence of bulky groups (R) that project directly toward the reactive centre are important concepts in the design of our molecules. During the first part of my thesis, we developed a one-pot synthesis of allylic chlorides from benzaldehyde. A mechanistic study was carried out, as well as studying the scope of the reaction. We then achieved the synthesis of the desired NHCs precursors in 13 or 14 steps and carried out studies of their coordination and application in asymmetric α-arylation and allylic alkylation. Chapter 2 Recently novel coordination modes have been noted for NHCs. The so-called “abnormal” NHCs, due to their isomeric relationship between C2- and C4-bound imidazolylidene ligands are one type of relatively unexplored ligand. We have therefore developed a strategy to access chiral abnormal NHCs. Two different chiral abnormal NHC precursors: 1,2,3-triazolidinenes 2 and isomeric Hartwig’s NHCs 3 were synthesised via a short synthesis (2 or 3 steps) and metallated with a transition metal

The critical merger distance between two co-rotating quasi-geostrophic vortices

This paper examines the critical merger or strong interaction distance between two equal-potential-vorticity quasi-geostrophic vortices. The interaction between the two vortices depends on five parameters: their volume ratio, their height-to-width aspect ratios and their vertical and horizontal offsets. Due to the size of the parameter space, a direct investigation solving the full quasi-geostrophic equations is impossible. We instead determine the critical merger distance approximately using an asymptotic approach. We associate the merger distance with the margin of stability for a family of equilibrium states having prescribed aspect and volume ratios, and vertical offset. The equilibrium states are obtained using an asymptotic solution method which models vortices by ellipsoids. The margin itself is determined by a linear stability analysis. We focus on the interaction between oblate to moderately prolate vortices, the shapes most commonly found in turbulence. Here, a new unexpected instability is found and discussed for prolate vortices which is manifested by the tilting of vortices toward each other. It implies than tall vortices may merge starting from greater separation distances than previously thought.Publisher PDFPeer reviewe

Nonlinear evolution of a morphological instability in a strained epitaxial film

A strained epitaxial film deposited on a deformable substrate undergoes a morphological instability relaxing the elastic energy by surface diffusion. The nonlinear and nonlocal dynamical equations of such films with wetting interactions are derived and solved numerically in two and three dimensions. Above some critical thickness, the surface evolves towards an array of islands separated by a wetting layer. The island chemical potential decreases with its volume, so that the system experiences a non-interrupted coarsening described by power laws with a marked dimension dependence.Comment: 4 pages, 6 figure

Heated granular fluids: the random restitution coefficient approach

We introduce the model of inelastic hard spheres with random restitution coefficient $\alpha$, in order to account for the fact that, in a vertically shaken granular system interacting elastically with the vibrating boundary, the energy injected vertically is transferred to the horizontal degrees of freedom through collisions only, which leads to heating through collisions, i.e. to inelastic horizontal collisions with an effective restitution coefficient that can be larger than 1. This allows the system to reach a non-equilibrium steady state, where we focus in particular on the single particle velocity distribution $f(v)$ in the horizontal plane, and on its deviation from a Maxwellian. Molecular Dynamics simulations and Direct Simulation Monte Carlo (DSMC) show that, depending on the distribution of $\alpha$, different shapes of $f(v)$ can be obtained, with very different high energy tails. Moreover, the fourth cumulant of the velocity distribution quantifying the deviations from Gaussian statistics is obtained analytically from the Boltzmann equation and successfully tested against the simulations.Comment: 14 pages, 9 eps figure

Hierarchical Parallel Matrix Multiplication on Large-Scale Distributed Memory Platforms

Matrix multiplication is a very important computation kernel both in its own right as a building block of many scientific applications and as a popular representative for other scientific applications. Cannon algorithm which dates back to 1969 was the first efficient algorithm for parallel matrix multiplication providing theoretically optimal communication cost. However this algorithm requires a square number of processors. In the mid 1990s, the SUMMA algorithm was introduced. SUMMA overcomes the shortcomings of Cannon algorithm as it can be used on a non-square number of processors as well. Since then the number of processors in HPC platforms has increased by two orders of magnitude making the contribution of communication in the overall execution time more significant. Therefore, the state of the art parallel matrix multiplication algorithms should be revisited to reduce the communication cost further. This paper introduces a new parallel matrix multiplication algorithm, Hierarchical SUMMA (HSUMMA), which is a redesign of SUMMA. Our algorithm reduces the communication cost of SUMMA by introducing a two-level virtual hierarchy into the two-dimensional arrangement of processors. Experiments on an IBM BlueGene-P demonstrate the reduction of communication cost up to 2.08 times on 2048 cores and up to 5.89 times on 16384 cores.Comment: 9 page

ASCIE: An integrated experiment to study CSI in large segmented optical systems

A description of the advanced structures/control integrated experiment (ASCIE) experimental setup, a generic test bed for several essential technologies was presented. In particular its multi-input, multi-output, non-collocated control system and its complex structural dynamics, characteristic of large segmented systems make it an ideal test bed for Control-Structure Interaction (CSI) experiments. The high accuracy of its measurement system will make it possible to investigate the dynamics of microvibrations and its implication for the CSI phenomenon