1,694 research outputs found
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
Melting in Monolayers : Hexatic and Fluid Phases
There are strong evidences that the melting in two dimensions depends
crucially on the form and range of the interaction potentials between
particles. We study with Monte Carlo simulations the phase diagram and the
melting of a monolayer of point-particles interacting with repulsive Inverse
Power Law Interactions, where can take any real
positive value (-OCP monolayer). As is varied from 0 to (Hard
Disks), including Coulomb () and Dipolar (), melting occurs with
different mechanisms and the overall picture permits to understand the
diversity of mechanisms found experimentally or in computer simulations for 2D
melting. The empirical transition curves for and the excellent
qualitative and semi-quantitative agreements with the KTHNY theory found for
the melting of -OCP monolayers with are the main results of the
present work.Comment: 14 pages, 9 figures 1 Tabl
Ewald sums for Yukawa potentials in quasi-two-dimensional systems
In this note, we derive Ewald sums for Yukawa potential for three dimensional
systems with two dimensional periodicity. This sums are derived from the Ewald
sums for Yukawa potentials with three dimensional periodicity [G. Salin and
J.-M. Caillol, J. Chem. Phys. {\bf 113}, 10459 (2000)] by using the method
proposed by Parry for the Coulomb interactions [D.E. Parry, Surf. Sci. {\bf
49}, 433 (1975); {\bf 54}, 195 (1976)].Comment: 7 pages, no figure. To appear in J. Chem. Phy
The melting of the classical two dimensional Wigner crystal
We report an extensive Monte-Carlo study of the melting of the classical two
dimensional Wigner crystal for a system of point particles interacting via the
-Coulomb potential. A hexatic phase is found in systems large enough. With
the multiple histograms method and the finite size scaling theory, we show that
the fluid/hexatic phase transition is weakly first order. No set of critical
exponents, consistent with a Kosterlitz-Thouless transition and the finite size
scaling analysis for this transition, have been found.Comment: 6 pages, 5 figures, 1 tabl
Holonomic constraints : an analytical result
Systems subjected to holonomic constraints follow quite complicated dynamics
that could not be described easily with Hamiltonian or Lagrangian dynamics. The
influence of holonomic constraints in equations of motions is taken into
account by using Lagrange multipliers. Finding the value of the Lagrange
multipliers allows to compute the forces induced by the constraints and
therefore, to integrate the equations of motions of the system. Computing
analytically the Lagrange multipliers for a constrained system may be a
difficult task that is depending on the complexity of systems. For complex
systems, it is most of the time impossible to achieve. In computer simulations,
some algorithms using iterative procedures estimate numerically Lagrange
multipliers or constraint forces by correcting the unconstrained trajectory. In
this work, we provide an analytical computation of the Lagrange multipliers for
a set of linear holonomic constraints with an arbitrary number of bonds of
constant length. In the appendix of the paper, one would find explicit formulas
for Lagrange multipliers for systems having 1, 2, 3, 4 and 5 bonds of constant
length, linearly connected.Comment: 13 pages, no figures. To appear in J. Phys. A : Math. The
Mixtures of Hard Ellipsoids and Spheres: Stability of the Nematic Phase
The stability of liquid crystal phases in presence of small amount of
non-mesogenic impurities is of general interest for a large spectrum of
technological applications and in the theories of binary mixtures. Starting
from the known phase diagram of the hard ellipsoids systems, we propose a
simple model and method to explore the stability of the nematic phase in
presence of small impurities represented by hard spheres. The study is
performed in the isobaric ensemble with Monte Carlo simulations
Analysis, by simulation, of the impact of a technical default of a payment system participant.
Payment systems play a very important role in ensuring the safe and efficient transfer of deposits and financial instruments. Consequently, the failure of these systems may have a destabilising impact. Business continuity plans have thus been developed to ensure their robustness. However, their smooth functioning is also contingent on the capacity of participants to submit their payment orders. The Banque de France, in its role of overseer of the French payment systems, conducted a study with a view to enhancing its understanding of the consequences and the impact of the technical default of a participant in such systems. This study, carried out using a simulator of the functioning of the Paris Net Settlement (PNS) large-value payment system, operated by the CRI (Centrale des Règlements Interbancaires), shows that the technical default of a participant in this system has negative consequences on the smooth running of the system. Indeed, a situation in which a major participant, in the wake of a technical incident, is unable to submit its payment orders in a normal fashion to its counterparties in PNS, could further exacerbate congestion in the system and result in almost 10% of payments being rejected among non-defaulting participants. The consequences of a technical default could nevertheless be greatly reduced if the participants set their bilateral sender limits at a lower level than that currently observed and if they reacted rapidly to information indicating a technical default by reducing their bilateral limits with the defaulting participant (defaulter).
Stress state influence on nonlocal interactions in damage modelling
This paper presents a modification of an integral nonlocal damage model used to describe concrete behaviour. It aims at providing a better treatment of areas close to a boundary and a fracture process zone where the interactions between points should vanish. Modifications on the original integral nonlocal model are introduced by considering the stress state of points in the weight function used to compute the nonlocal variables. Computations show that local information such as strain or damage profiles are significantly different, leading to a narrower region where damage equal to 1 in the case of the modified nonlocal model. It allows to better approach a discontinuity of the displacement field upon failure and thus, improves the estimation of the crack opening that has been developed in post-processing for this type of calculation
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