相关论文: Periodic boundary conditions for the simulation of…
We present rotating periodic boundary conditions (PBCs) for the simulation of nonequilibrium molecular dynamics (NEMD) under uniaxial stretching flow (USF) or biaxial stretching flow (BSF). Such nonequilibrium flows need specialized PBCs…
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…
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…
Molecular dynamics (MD) simulations represent a powerful investigation tool in the field of soft matter. By using shear flows, one can probe the bulk rheology of complex fluids, also beyond the linear response regime, in a way that imitates…
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…
The Lees-Edwards boundary condition (LEbc) was first developed by Lees and Edwards in 1970s. The current implementation of LEbc in the ESPResSo++ MD software package provides a new possibility in simulating molecular or coarse grained…
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…
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…
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…
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…
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…
3D-0D coupled flow models are widely used across many application fields but remain challenging to solve. Implicit coupling introduces non-local terms, whereas explicit coupling results in only conditionally stable schemes. Furthermore,…
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…
A velocity boundary condition for the Lattice Boltzmann simulation technique has been proposed recently by Hecht and Harting[arxiv:0811.4593]. This boundary condition is independent of the relaxation process during collision and contains no…
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…
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…
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…
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…
We prove that incompressible two dimensional nonequilibrium Langevin dynamics (NELD) converges exponentially fast to a steady-state limit cycle. We use automorphism remapping periodic boundary conditions (PBCs) techniques such as…