Yukawa potentials in systems with partial periodic boundary conditions II : Lekner sums for quasi-two dimensional systems

Yukawa potentials may be long ranged when the Debye screening length is large. In computer simulations, such long ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the phase space. Recently, we have provided Ewald sums for quasi-two dimensional systems with Yukawa interaction potentials [M. Mazars, {\it J. Chem. Phys.}, {\bf 126}, 056101 (2007) and M. Mazars, {\it Mol. Phys.}, Paper I]. Sometimes, Lekner sums are used as an alternative to Ewald sums for Coulomb systems. In the present work, we derive the Lekner sums for quasi-two dimensional systems with Yukawa interaction potentials and we give some numerical tests for pratical implementations. The main result of this paper is to outline that Lekner sums cannot be considered as an alternative to Ewald sums for Yukawa potentials. As a conclusion to this work : Lekner sums should not be used for quasi-two dimensional systems with Yukawa interaction potentials.Comment: 25 pages, 5 figures and 1 tabl

Ewald methods for inverse power-law interactions in tridimensional and quasi-two dimensional systems

In this paper, we derive the Ewald method for inverse power-law interactions in quasi-two dimensional systems. The derivation is done by using two different analytical methods. The first uses the Parry's limit, that considers the Ewald methods for quasi-two dimensional systems as a limit of the Ewald methods for tridimensional systems, the second uses Poisson-Jacobi identities for lattice sums. Taking into account the equivalence of both derivations, we obtain a new analytical Fourier transform intregral involving incomplete gamma function. Energies of the generalized restrictive primitive model of electrolytes ($\eta$-RPM) and of the generalized one component plasma model ($\eta$-OCP) are given for the tridimensional, quasi-two dimensional and monolayers systems. Few numerical results, using Monte-Carlo simulations, for $\eta$-RPM and $\eta$-OCP monolayers systems are reported.Comment: to be published in Journal of Physics A: Mathematical and Theoretical (19 pages, 2 figures and 3 tables

Nonlocal damage based failure models, extraction of crack opening and transition to fracture

International audienceDamage models are capable to represent initiation and somehow crack propagation in a continuum framework. Thus crack openings are not explicitly described. However for concrete structures durability analysis, crack opening through transfer properties is a key issue. Therefore, in this contribution we present a new approach that is able from a continuum modelling to locate a crack from internal variable field and then to estimate crack opening along its path. Results compared to experimental measures for a three point bending test are in a good agreement with an error lower than 10% for widely opened crack (40μm)

Yukawa potentials in systems with partial periodic boundary conditions I : Ewald sums for quasi-two dimensional systems

Yukawa potentials are often used as effective potentials for systems as colloids, plasmas, etc. When the Debye screening length is large, the Yukawa potential tends to the non-screened Coulomb potential ; in this small screening limit, or Coulomb limit, the potential is long ranged. As it is well known in computer simulation, a simple truncation of the long ranged potential and the minimum image convention are insufficient to obtain accurate numerical data on systems. The Ewald method for bulk systems, i.e. with periodic boundary conditions in all three directions of the space, has already been derived for Yukawa potential [cf. Y., Rosenfeld, {\it Mol. Phys.}, \bm{88}, 1357, (1996) and G., Salin and J.-M., Caillol, {\it J. Chem. Phys.}, \bm{113}, 10459, (2000)], but for systems with partial periodic boundary conditions, the Ewald sums have only recently been obtained [M., Mazars, {\it J. Chem. Phys.}, {\bf 126}, 056101 (2007)]. In this paper, we provide a closed derivation of the Ewald sums for Yukawa potentials in systems with periodic boundary conditions in only two directions and for any value of the Debye length. A special attention is paid to the Coulomb limit and its relation with the electroneutrality of systems.Comment: 40 pages, 5 figures and 4 table

Modélisation simplifiée 3D du comportement dynamique de structures en béton armé

Multifiber beam elements are used for the simulation of the 3D behavior of a reinforced concrete structure under dynamic loading. CAMUS 2000-1 specimen is a 5 story structure and is tested on the seismic table Azalée in CEA Saclay. The objectives of the experimental program is to evaluate the behavior of lightly reinforced structures under bi-directional loading. Comparison of the numerical and the experimental results shows the performance of the approach.RESUME. Des éléments poutres multifibres sont utilisés pour la simulation du comportement 3D d'une structure en béton armé soumise à un chargement dynamique. La maquette CAMUS 2000-1 est représentative d'un bâtiment à 5 étages et elle est testée à la table sismique Azalée de CEA à Saclay. Le programme expérimental a comme objectif l'évaluation du comportement de voiles faiblement armés soumis à des chargements bi-directionnels. La comparaison des résultats numériques avec l'expérience montre la pertinence de l'approche

Numerical modelling for earthquake engineering: the case of lightly RC structural walls

Different types of numerical models exist to describe the non‐linear behaviour of reinforced concrete structures. Based on the level of discretization they are often classified as refined or simplified ones. The efficiency of two simplified models using beam elements and damage mechanics in describing the global and local behaviour of lightly reinforced concrete structural walls subjected to seismic loadings is investigated in this paper. The first model uses an implicit and the second an explicit numerical scheme. For each case, the results of the CAMUS 2000 experimental programme are used to validate the approaches

Surface-charge-induced freezing of colloidal suspensions

Using grand-canonical Monte Carlo simulations we investigate the impact of charged walls on the crystallization properties of charged colloidal suspensions confined between these walls. The investigations are based on an effective model focussing on the colloids alone. Our results demonstrate that the fluid-wall interaction stemming from charged walls has a crucial impact on the fluid's high-density behavior as compared to the case of uncharged walls. In particular, based on an analysis of in-plane bond order parameters we find surface-charge-induced freezing and melting transitions

Efficient and reliable nonlocal damage models

We present an efficient and reliable approach for the numerical modelling of failure with nonlocal damage models. The two major numerical challenges––the strongly nonlinear, highly localized and parameter-dependent structural response of quasi-brittle materials, and the interaction between nonadjacent finite elements associated to nonlocality––are addressed in detail. Reliability of the numerical results is ensured by an h-adaptive strategy based on error estimation. We use a residual-type error estimator for nonlinear FE analysis based on local computations, which, at the same time, accounts for the nonlocality of the damage model. Efficiency is achieved by a proper combination of load-stepping control technique and iterative solver for the nonlinear equilibrium equations. A major issue is the computation of the consistent tangent matrix, which is nontrivial due to nonlocal interaction between Gauss points. With computational efficiency in mind, we also present a new nonlocal damage model based on the nonlocal average of displacements. For this new model, the consistent tangent matrix is considerably simpler to compute than for current models. The various ideas discussed in the paper are illustrated by means of three application examples: the uniaxial tension test, the three-point bending test and the single-edge notched beam test.Peer ReviewedPostprint (author’s final draft

A micro-mechanical homogenisation model for masonry: Application to shear walls

An improved micro-mechanical model for masonry homogenisation in the non-linear domain, is proposed and validated by comparison with experimental and numerical results available in the literature. Suitably chosen deformation mechanisms, coupled with damage and plasticity models, can simulate the behaviour of a basic periodic cell up to complete degradation and failure. The micro-mechanical model can be implemented in any standard finite element program as a user supplied subroutine defining the mechanical behaviour of an equivalent homogenised material. This work shows that, with the proposed model, it is possible to capture and reproduce the fundamental features of a masonry shear wall up to collapse with a coarse finite element mesh. The main advantage of such homogenisation approach is obviously the possibility to simulate real complex structures while taking into consideration the arrangement of units and mortar, which would otherwise require impractical amount of finite elements and computer resources.- (undefined