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 since the simulation box deforms with the background flow. The technique builds on previous models using one or lattice remappings, and is simpler than the PBCs developed for the general three dimensional flow. For general three dimensional flows, Dobson \cite{Dobson} and Hunt \cite{Hunt} proposed schemes which are not time-periodic since they use more than one automorphism remapping. This paper presents a single automorphism remapping PBCs for USF and BSF which is time periodic up to a rotation matrix and has a better minimum lattice spacing properties.
翻译:我们提出循环周期边界条件(PBCs),用于模拟无平衡分子动态(NEMD)在单轴伸展流(USF)或双轴伸展流(BSF)下模拟无平衡分子动态(NEMD ) 。这种无平衡流需要专门的PBCs,因为模拟盒随着背景流而变形。该技术以先前的模型为基础,使用一个或一个阵列重新绘图,并且比为普通三维流开发的PBC更简单。对于普通三维流, Dobson \cite{Dobson} 和 Hunt\cite{Hunt} 拟议的计划,它们不是时间周期性的,因为它们使用了不止一个自动形态再绘图。 本文展示了单一的自动形态重新绘制USF 和 BSF 的PBCs, 其时间与旋转矩阵同步, 并且具有更好的最小的阵列间隔特性 。