相关论文: Simple Periodic Boundary Conditions for Molecular …
It is very common with molecular dynamics and other simulation techniques to apply Lees-Edwards periodic boundary conditions (PBCs) for the simulation of shear flow. However the behavior of a complex liquid can be quite different under…
Periodic Boundary Conditions (PBC) introduce well-known lattice artifacts. We present a novel Pseudoperiodic Spherical Boundary Condition (SBC) that is perfectly isotropic. Through detailed comparative simulations, we demonstrate that SBC…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
Lees Edwards boundary conditions (LEbc) for Molecular Dynamics simulations are an extension of the well known periodic boundary conditions and allow the simulation of bulk systems in a simple shear flow. We show how the idea of LEbc can be…
This work presents a generalization of the Kraynik-Reinelt (KR) boundary conditions for nonequilibrium molecular dynamics simulations. In the simulation of steady, homogeneous flows with periodic boundary conditions, the simulation box…
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…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…
This paper reviews the state of the art of periodic boundary conditions (PBCs) in Finite-Difference Time-Domain (FDTD) simulations. The mathematical principles and 3D FDTD implementation details are systematically outlined. Techniques for…
This work discusses the correct modeling of the fully nonlinear free surface boundary conditions to be prescribed in water waves flow simulations based on potential flow theory. The main goal of such a discussion is that of identifying a…
Periodic boundary conditions are commonly applied in molecular dynamics simulations in the microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NpT) ensembles. In their simplest application, a biological system of interest is…
We provide a framework to build periodic boundary conditions on the pseudosphere (or hyperbolic plane), the infinite two-dimensional Riemannian space of constant negative curvature. Starting from the common case of periodic boundary…
We analyze the hydrodynamic stability of force-driven parallel shear flows in nonequilibrium molecular simulations with three-dimensional periodic boundary conditions. We show that flows simulated in this way can be linearly unstable, and…
Motivated by modelling rotating turbulence in planetary fluid layers, we investigate precession-driven flows in ellipsoids subject to stress-free boundary conditions (SF-BC). The SF-BC could indeed unlock numerical constraints associated…
A new scheme is presented for imposing periodic boundary conditions on unit cells with arbitrary source distributions. We restrict our attention here to the Poisson, modified Helmholtz, Stokes and modified Stokes equations. The approach…
Bifurcation problems in which periodic boundary conditions (PBC) or Neumann boundary conditions (NBC) are imposed often involve partial differential equations that have Euclidean symmetry. In this case posing the bifurcation problem with…
We present a method to impose linear shear flow in discrete-velocity kinetic models of hydrodynamics through the use of sliding periodic boundary conditions. Our method is derived by an explicit coarse-graining of the Lees-Edwards boundary…
A general derivation is proposed for several boundary conditions arisen in the lattice Boltzmann simulations of various physical problems. Pair-wise moment conservations are proposed to enforce the boundary conditions with given macroscopic…
The simulation of blood flow and pressure in arteries requires outflow boundary conditions that incorporate models of downstream domains. We previously described a coupled multidomain method to couple analytical models of the downstream…
We present the derivation of a new unidirectional model for We present the derivation of a new unidirectional model for unsteady mixed flows in non uniform closed water pipes. We introduce a local reference frame to take into account the…
This paper presents a spatially and temporally adaptive boundary condition to specify the volumetric flux for lattice Boltzmann methods. The approach differs from standard velocity boundary conditions because it allows the velocity to vary…