Search results for "periodic boundary conditions"
showing 10 items of 56 documents
Finite Size Effects in Thin Film Simulations
2003
Phase transitions in thin films are discussed, with an emphasis on Ising-type systems (liquid-gas transition in slit-like pores, unmixing transition in thin films, orderdisorder transitions on thin magnetic films, etc.) The typical simulation geometry then is a L xL x D system, where at the low confining L x L surfaces appropriate boundary “fields” are applied, while in the lateral directions periodic boundary conditions are used. In the z-direction normal to the film, the order parameter always is inhomogeneous, due to the boundary “fields” at the confining surfaces. When one varies the temperature T from the region of the bulk disordered phase to a temperature below the critical temperatu…
A logarithmic fourth-order parabolic equation and related logarithmic Sobolev inequalities
2006
A logarithmic fourth-order parabolic equation in one space dimension with periodic boundary conditions is studied. This equation arises in the context of fluctuations of a stationary nonequilibrium interface and in the modeling of quantum semiconductor devices. The existence of global-in-time non-negative weak solutions and some regularity results are shown. Furthermore, we prove that the solution converges exponentially fast to its mean value in the ``entropy norm'' and in the Fisher information, using a new optimal logarithmic Sobolev inequality for higher derivatives. In particular, the rate is independent of the solution and the constant depends only on the initial value of the entropy.
Wedge filling and interface delocalization in finite Ising lattices with antisymmetric surface fields
2003
Theoretical predictions by Parry et al. for wetting phenomena in a wedge geometry are tested by Monte Carlo simulations. Simple cubic $L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}{L}_{y}$ Ising lattices with nearest neighbor ferromagnetic exchange and four free $L\ifmmode\times\else\texttimes\fi{}{L}_{y}$ surfaces, at which antisymmetric surface fields $\ifmmode\pm\else\textpm\fi{}{H}_{s}$ act, are studied for a wide range of linear dimensions $(4l~Ll~320,30l~{L}_{y}l~1000),$ in an attempt to clarify finite size effects on the wedge filling transition in this ``double-wedge'' geometry. Interpreting the Ising model as a lattice gas, the problem is equivalent to a li…
Theoretical Foundations of the Monte Carlo Method and Its Applications in Statistical Physics
2002
In this chapter we first introduce the basic concepts of Monte Carlo sampling, give some details on how Monte Carlo programs need to be organized, and then proceed to the interpretation and analysis of Monte Carlo results.
Graphene nanoribbons subject to gentle bends
2012
Since graphene nanoribbons are thin and flimsy, they need support. Support gives firm ground for applications, and adhesion holds ribbons flat, although not necessarily straight: ribbons with high aspect ratio are prone to bend. The effects of bending on ribbons' electronic properties, however, are unknown. Therefore, this article examines the electromechanics of planar and gently bent graphene nanoribbons. Simulations with density-functional tight-binding and revised periodic boundary conditions show that gentle bends in armchair ribbons can cause significant widening or narrowing of energy gaps. Moreover, in zigzag ribbons sizeable energy gaps can be opened due to axial symmetry breaking,…
Orthorhombic Phase of Crystalline Polyethylene: A Monte Carlo Study
1996
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experime…
Heterogeneous nucleation at a wall near a wetting transition: a Monte Carlo test of the classical theory
2009
While for a slightly supersaturated vapor the free energy barrier ΔF(hom)(*), which needs to be overcome in a homogeneous nucleation event, may be extremely large, nucleation is typically much easier at the walls of the container in which the vapor is located. While no nucleation barrier exists if the walls are wet, for incomplete wetting of the walls, described via a nonzero contact angle Θ, classical theory predicts that nucleation happens through sphere-cap-shaped droplets attracted to the wall, and their formation energy is ΔF(het)(*) = ΔF(hom)(*)f(Θ), with f(Θ) = (1-cosΘ)(2)(2+cosΘ)/4. This prediction is tested through simulations for the simple cubic lattice gas model with nearest-nei…
Energy localization in a nonlinear discrete system
1996
International audience; We show that, in the weak amplitude and slow time limits, the discrete equations describing the dynamics of a one-dimensional lattice can be reduced to a modified Ablowitz-Ladik equation. The stability of a continuous wave solution is then investigated without and with periodic boundary conditions; Energy localization via modulational instability is predicted. Our numerical simulations, performed on a cyclic system of six oscillators, agree with our theoretical predictions.
Method of Lines and Finite Difference Schemes with Exact Spectrum for Solving Some Linear Problems of Mathematical Physics
2013
In this paper linear initial-boundary-value problems of mathematical physics with different type boundary conditions BCs and periodic boundary conditions PBCs are studied. The finite difference scheme FDS and the finite difference scheme with exact spectrum FDSES are used for the space discretization. The solution in the time is obtained analytically and numerically, using the method of lines and continuous and discrete Fourier methods.
Short chaotic strings and their behaviour in the scaling region
2008
Coupled map lattices are a paradigm of higher-dimensional dynamical systems exhibiting spatio-temporal chaos. A special case of non-hyperbolic maps are one-dimensional map lattices of coupled Chebyshev maps with periodic boundary conditions, called chaotic strings. In this short note we show that the fine structure of the self energy of this chaotic string in the scaling region (i.e. for very small coupling) is retained if we reduce the length of the string to three lattice points.