Multi-periodic boundary conditions and the Contact Dynamics method

Molecular dynamics with helical periodic boundary conditions

Helical symmetry is often encountered in nature and thus also in molecular dynamics (MD) simulations. In many cases, an approximation based on infinite helical periodicity can save a significant amount of computer time. However, standard simulations with the usual periodic boundary conditions (PBC) are not easily compatible with it. In the present study, we propose and investigate an algorithm ...

Effect of the Multi Vibration Absorbers on the Nonlinear FG Beam Under Periodic Load with Various Boundary Conditions

A semi-analytical method is used to study the effects of the multi vibration absorbers on the nonlinear functionally graded (FG) Euler-Bernoulli beam subjected to periodic load. The material properties of the beam are assumed to be continuously graded in the thickness direction. The governing equations of functionally graded beam are obtained based on the Hamilton's principle and these equation...

Periodic Boundary Conditions for Dislocation Dynamics Simulations in Three Dimensions

This article presents an implementation of periodic boundary conditions (PBC) for Dislocation Dynamics (DD) simulations in three dimensions (3D). We discuss fundamental aspects of PBC development, including preservation of translational invariance and line connectivity, the choice of initial configurations compatible with PBC and a consistent treatment of image stress. On the practical side, ou...

Viscosity in molecular dynamics with periodic boundary conditions.

We report a study of viscosity by the method of Helfand moment in systems with periodic boundary conditions. We propose a new definition of Helfand moment which takes into account the minimum image convention used in molecular dynamics with periodic boundary conditions. Our Helfand-moment method is equivalent to the method based on the Green-Kubo formula and is not affected by ambiguities due t...

Perturbation of Periodic Boundary-Conditions