Search results for "Periodic boundary conditions"
showing 10 items of 56 documents
Mesoscopic aspects of the computational homogenization with meshless modeling for masonry material
2020
The multiscale homogenization scheme is becoming a diffused tool for the analysis of heterogeneous materials as masonry since it allows dealing with the complexity of formulating closed-form constitutive laws by retrieving the material response from the solution of a unit cell (UC) boundary value problem (BVP). The robustness of multiscale simulations depends on the robustness of the nested macroscopic and mesoscopic models. In this study, specific attention is paid to the meshless solution of the UC BVP under plane stress conditions, comparing performances related to the application of linear displacement or periodic boundary conditions (BCs). The effect of the geometry of the UC is also i…
Simulation of the glass transition in polymeric systems: Evidence for an underlying phase transition?
1998
Abstract The bond fluctuation model of polymer chains on sc lattices with an energy that favours long bonds can describe the slowing down of supercooled melts that approach the glass transition in qualitative similarity with various experiments. In this paper we focus on the question of whether there exists a correlation length that increases to large values when the temperature is lowered towards the glass transition. Two types of analysis are presented: firstly density oscillations near hard walls become long range, and the resulting correlation length becomes larger than the gyration radius, secondly oscillations in the pair correlation function in real space also become long range, and …
Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study.
2010
We study the excess free energy due to phase coexistence of fluids by Monte Carlo simulations using successive umbrella sampling in finite LxLxL boxes with periodic boundary conditions. Both the vapor-liquid phase coexistence of a simple Lennard-Jones fluid and the coexistence between A-rich and B-rich phases of a symmetric binary (AB) Lennard-Jones mixture are studied, varying the density rho in the simple fluid or the relative concentration x_A of A in the binary mixture, respectively. The character of phase coexistence changes from a spherical droplet (or bubble) of the minority phase (near the coexistence curve) to a cylindrical droplet (or bubble) and finally (in the center of the misc…
Computing bulk and shear viscosities from simulations of fluids with dissipative and stochastic interactions
2016
Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics (NEMD) simulations of steady-state systems with periodic boundary conditions -- one based on frequent particle displacements and one based on the application of external bulk forces with an inhomogeneous force profile. In equilibrium simulations, viscosities can be determined from the stress tensor fluctuations via Green-Kubo relations; however, the correct incorporation of random and dissipative forces is not obvious. We discuss different expressions pro…
Kac-potential treatment of nonintegrable interactions.
2000
We consider d-dimensional systems with nonintegrable, algebraically decaying pairwise interactions. It is shown that, upon introduction of periodic boundary conditions and a long-distance cutoff in the interaction range, the bulk thermodynamics can be obtained rigorously by means of a Kac-potential treatment, leading to an exact, mean-field-like theory. This explains various numerical results recently obtained for finite systems in the context of ``nonextensive thermodynamics,'' and in passing exposes a strong regulator dependence not discussed in these studies. Our findings imply that, contrary to some claims, Boltzmann-Gibbs statistics are sufficient for a standard description of this cla…
Approximate Modeling of Spherical Membrane
2010
Spherical symmetry is ubiquitous in nature. It's therefore unfortunate that spherical system simulations are so hard, and require complete spheres with millions of interacting particles. Here we introduce an approach to model spherical systems, using revised periodic boundary conditions adapted to spherical symmetry. Method reduces computational costs by orders of magnitude, and is applicable for both solid and liquid membranes, provided the curvature is sufficiently small. We demonstrate the method by calculating the bending and Gaussian curvature moduli of single- and multi-layer graphene. Method works with any interaction (ab initio, classical interactions), with any approach (molecular …
Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation
2011
Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new methods. Revised periodic boundary conditions (RPBC) is a simple method that enables simulations of complex material distortions, either classically or quantum-mechanically. The mathematical details of this easy-to-implement approach, however, have not been discussed before. Therefore, in this paper we summarize the underlying theory, present the practical details of RPBC, especially related to a non-orthogonal tight-binding formulation, discuss selected featur…
Anisotropic interfacial tension, contact angles, and line tensions: A graphics-processing-unit-based Monte Carlo study of the Ising model
2014
As a generic example for crystals where the crystal-fluid interface tension depends on the orientation of the interface relative to the crystal lattice axes, the nearest neighbor Ising model on the simple cubic lattice is studied over a wide temperature range, both above and below the roughening transition temperature. Using a thin film geometry $L_x \times L_y \times L_z$ with periodic boundary conditions along the z-axis and two free $L_x \times L_y$ surfaces at which opposing surface fields $\pm H_{1}$ act, under conditions of partial wetting, a single planar interface inclined under a contact angle $\theta < \pi/2$ relative to the yz-plane is stabilized. In the y-direction, a generaliza…
Unconstrained periodic boundary conditions for solid state elasticity
2004
We introduce a method to implement dynamics on an elastic lattice without imposing constraints via boundary or loading conditions. Using this method we are able to examine fracture processes in two-dimensional systems previously inaccessible for reliable computer simulations. We show the validity of the method by benchmarking and report a few preliminary results.
Perturbative results for two and three particle threshold energies in finite volume
2015
We calculate the energy of the state closest to threshold for two and three identical, spinless particles confined to a cubic spatial volume with periodic boundary conditions and with zero total momentum in the finite-volume frame. The calculation is performed in relativistic quantum field theory with particles coupled via a $\lambda \phi^4$ interaction, and we work through order $\lambda^3$. The energy shifts begin at ${\cal O}(1/L^3)$, and we keep subleading terms proportional to $1/L^4$, $1/L^5$ and $1/L^6$. These terms allow a non-trivial check of the results obtained from quantization conditions that hold for arbitrary interactions, namely that of L\"uscher for two particles and our re…